Antonio Laganà

University of Perugia, Perugia (Italy)

CURRICULUM VITAE

Antonio Laganà was born in Como (Italy) in 1944. He graduated in Chemistry in 1969 at the University of Perugia where, after serving the army (1970-71), he started carrying out research with Prof. V. Aquilanti (1972-76) by holding fellowships and research contracts. After serving for two years as research assistant in Manchester, UK (1977-78) with Prof. J.N.L. Connor at the Department of Chemistry, he became Lecturer in Chemical kinetics (1979), Associate Professor in Physical Chemistry (1985) and Full Professor in General and Inorganic Chemistry (1994) at the University of Perugia.

NATIONAL AND INTERNATIONAL RESPONSIBILITIES

Director of the Computer Centre (1996-2001) and from 2002 to 2012 Director of the Department of Chemistry of the University of Perugia.

Member of the Board of the Italian Group for Computational Chemistry and of the Interdivisional Group of the Italian Chemical Society (of which he has become first Vicepresident and then President (1994-2000)) starting from their institution. In the year 2002 he was appointed by the Italian Chemical Society as  Italian national representative in the Board of the European Working  Group of Computational Chemistry of FECS (later become Computational Chemistry Division of EUCHEMS) of which he is at present Chairman.
Appointed by the Research Ministry of Italy as national representative at the European COST in Chemistry domain since 1994, he became first Vice-chairman and then Chairman (thanks to which he has been also member of  the ALLCHEME council). He launched in 1999 the Action D23 “Metalaboratories for complex computational applications in Chemistry (2000-05) of which coordinated the working group ELCHEM. After the transfer of COST under the ESF management he was reconfirmed as Italian representative in the CMST (Chemistry and Molecular sciences and technologies) new domain committee.
Coordinator of an IPC from the very first institution of the Erasmus initiative (1987), he represents the University of Perugia at the European Chemistry Thematic Network (ECTN) of which he coordinated in the period 1997-2006 the working group “Multimedia for teaching and learning Chemistry” and has been member of the Administrative council, and later on Vice-president and President of the related association (2003-2009). He is at present coordinator of the WG 3 (Sustainable entrepreneurship) of the project EC2E2N 2 and has been coordinator of WG 5 (virtual campus) of the project EC2E2N, of  the WG 12 (development of Echemtest) of the project ECHEMTC and coordinator of the  WGs 8 and 9 (creation and establishment of a European doctorate) of the project PHDCHEM. At present is Chair of the Virtual Education Community of the ECTN Association and  (since 2008) member of the Management Committee of the Joint Research Unit  IGI (Italian Grid Initiative). He is also member of the international committee of the European Master in Theoretical Chemistry and Computational Modelling (since 2009 awarded the grant Erasmus mundus).

He is fellow of the Royal Chemical Society of Chemistry, member of the American Chemical society (ACS), of the Italian Chemical Society (SCI) and of the Italian Society of Automatic Computing (AICA).

ORGANIZATION OF SCHOOLS, WORKSHOPS AND CONFERENCES

Antonio Laganà has been Director of two NATO workshops (“Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules” 1988 and “Theory of Chemical reaction dynamics” 2004), has launched (1992), being also the Director of the first three editions, the Italian School on Computational Chemistry and has organized (1999) as well the first edition of the  European School in Computational Chemistry “Reaction and Molecular Dynamics”. He has also organized together with Dr Cozzini (ICTP of Trieste) two editions (2008 and 2010) of the joint COST-EUIndiagrid “Hands on School on Grid computing for Molecular and Material Sciences” and within the activities of the Formation and User Support (FUS) unit of IGI has recenly (February 2014) organized the Grid Training Workshop for the Chemistry community. He has been also either organizer or co-organizer of prestigious International Conferences like Molec, Molecular Beams, Stereodynamics, Gas Kinetics, Computational Chemistry, Parallel computing in Chemical Physics, International Conference on Computational Science and its Applications, Quantum Reactive Scattering Symposium, etc..

INTERNATIONAL RESEARCH STAGES AND COLLABORATIONS

Antonio Laganà, after spending his first visiting scientist period abroad for 3 months in Orsay (Fr) in 1975 to take part to a CECAM workshop on reactive scattering, has been research assistant for two years in Manchester (1977-1978). Later on he spent frequent and long periods of research as visiting scientist most often within the framework of Scientific collaborative projects like the one with the Los Alamos National Laboratory (1987-94) or the  CNUCE of Pisa (1988-95). He has also spent long periods of research at large scale computer facilities (like CECAM (Orsay and Lyon), ECSEC (Rome), CESCA (Barcelona) and EPCC (Edinburgh)), at prestigious research centres (like TRIUMF (Vancouver), CALTECH (Pasadena), FORTH (Crete)) as well as at the Chemistry or Physical Chemistry Departments of various Universities (like Cambridge, Barcelona,  Manchester,  Salamanca,  Bristol, Nancy, Orsay). During the years numerous other collaborations have been established with some national research laboratories, Departments of Chemistry or Departments of  Computer Science within which shorter, though intense, periods of scientific research have been carried out.

RESEARCH ACTIVITIES

His scientific interests have progressed on the following tracks:

a)     development of theoretical and computational approaches mainly addressed to the study of  dynamics and kinetics of both simple and complex systems;

b)     rationalization of experimental outcomes with particular concern for molecular beams data;

c)     Implementation of tools for collaborative computing, virtual environments and virtual communities operating on high performance and high throughput distributed platforms.

This has led to the development of the following research lines:

Construction of potential energy surfaces

Building on some semi-empirical approaches and on the assistance of some key experimental quantities, a certain number of ab initio based potential energy surfaces and force fields have been produced. The work has ranged from the exploitation of different sets of coordinates (Jacobi, internuclear distances, bond order, products of bond order and internuclear  distances), the definition of flexible functional  forms (damped polynomials of internuclear distances, polynomials in the bond order variables and/or their products with internuclear distances, rotating diatomic like in various coordinates) able to describe in a smooth way the various features of the interaction, the selection of meaningful graphical representations (frozen coordinate and adiabatically adjusting variable ones), the choice of the  collocation  space (grids in reactants, products and intermediate complex coordinates of the internuclear distances and bond order) having as a target the possibility of describing all the possible degrees of freedom involved in the molecular rearrangements explored by the system when going from the reactant to the product asymptote. This work has been based on the collaboration with J.N.L. Connor, A.J.C Varandas, V.Aquilanti, R. Levine).

Quantum dynamics methods and calculations for small reactive systems

Starting with the use of orthogonal Jacobi coordinates, first, and moving to the use of hyperspherical  and hypercylindrical coordinates, later, he has tackled the development of time independent and time dependent methods and related computer codes in collaboration with the best researchers in the field (J. Manz (Munich), J.N.L. Connor (Manchester), D.H. Clary (Cambridge), A. Kupperman (Pasadena), R.T Pack (Los Alamos), G.A. Parker (Norman), M. Baer (Rehovot), R. Levine (Jerusalem) and G.G.Balint Kurti (Bristol)). The codes were often first assembled in their reduced dimensionality versions and then evolved in the full dimensional ones. The goal has been the study of scalar properties of the considered systems (like S matrix elements, orientation and alignment properties, state to state, state specific, cumulative reaction probabilities, the competition between different reaction mechanisms, cross sections and rate coefficients). More recently, extensions have been made also to other orthogonal (cartesian) and non orthogonal (BO and internuclear distances) with particular interest on confined systems and non Born Oppenheimer problems using MultiConfiguration Time Dependent treatments with the purpose of extending quantum studies to large systems and thermally averaged properties.

These packages have been used for extended computational campaigns on systems of particular interest like H+H2, O(1D)+HCl, N+N2, O+O2, M+HY (M=Li, Na, Be, K, Mg; Y=F, Cl, I), N2+N2.

Semiclassical dynamics methods and calculations

By adopting semiclassical approaches, the probabilities for charge exchange and atom diatom neutral reactions have been formulated. In particular, for atom diatom reactions various uniform approximations have been used and related results (like the ones of Airy, Bessel, Forced Harmonic  oscillator of R. Marcus,  J.N.L. Connor, M. Child) compared. Later on, the initial value representation method, developed by W. Miller, was adopted and a comparison of the accuracy obtainable when calculating the atom diatom reactive probabilities with no need of searching for root trajectories. In particular the method has been specialized also for the direct calculation of thermal rate coefficients for sufficiently heavy systems for which quantum treatments are at present out of reach.

Classical dynamics  calculations

Classical trajectory techniques have been used for massive calculations of the dynamical properties of few body processes. For this purpose in addition to designing and implementing ad hoc programs for dealing with model studies of simple atom diatom systems and as a ground for semiclassical ones, standard packages like VENUS have been implemented and wrapped for utilization for extended studies of medium size systems. In this case too, as in quantum studies, orientation and alignment properties have been investigated along with scalar ones and the effect of particular regions of the potential energy surface on the intervening of some reactive mechanisms for comparison with more quantum oriented approaches. To this end systems like H+H2, O(1D)+HCl, N+N2, O+O2, M+HY (with M being Li, Na, Be, K, Mg and Y being O, F, Cl, I), H2+H2, OH + HCl, OH + H2, N2 + N2, CO2+CO2. Classical trajectory techniques have been also used for the investigation of large systems (large molecules, large ensembles of molecules, etc.). To this end Molecular Dynamics packages (like DL_POLY, GROMACS, etc.) were wrapped by graphic interfaces and statistical programs to the end of supporting chemistry oriented analyses and used for massive calculations. These packages have been used for extended computational campaigns of the properties of some fairly large adducts and clusters as well as large ensembles of solvent molecules in diluted solutions. The most extended studies have been carried out for developing new models of intermolecular interaction and structural properties of hydrocarbons and clathrate hydrate systems relevant to the modelling of some modern technologies and environmental problems.

Realistic simulations of complex systems and rationalization of the experiment

The interpretation and support to the rationalization of elementary process experiments (mainly those carried out on molecular beam machines) has been continuously pursued in his theoretical and computational research. This has been from the very beginning tackled by developing theoretical and computational means allowing the a priori evaluation of relevant quantities. More recently a molecular simulator performing realistic a priori simulations of the experimental signal and related quantities has been develop. The simulation combines different research lines and related software products aimed at constructing potential energy surfaces, running dynamical calculations and performing the necessary statistical averaging. This has begun with some collision experiments carried out in Perugia and Barcelona (charge exchange and crossed beam reactivity) using classical, semiclassical and quantum means. More recently thanks to the synergistic usage of the simulator and virtual reality (at both nano and metro level) tools grid services are being established to analyze properties of complex systems as well as predictions of secondary pollutants formation in the atmosphere. This has been made possible also by the development of appropriate concurrent computational procedures on Grid platforms.

Parallel and distributed computing for virtual research communities

Along with his molecular science research lines Antonio Lagana’ has formulated and adopted new models of organization of computational chemistry codes leading to high performances and bearing high speedups linearly scaling with the number of nodes. This has focused mainly on quantum reactive and classical reactive scattering codes and packages devoted to the calculation of detailed probabilities and cross sections on one side and thermal rate coefficients on the other side. This has implied the carrying out of computational work on massively parallel platforms in the past and heterogeneous highly distributed platforms at present. As part of this research line he has established a Virtual Organization COMPCHEM to aggregate on grid platforms the molecular and material science community and has paid significant efforts to design an ad hoc Grid enabled molecular simulator (GEMS) enabling related codes to run efficiently on the grid. To this end specific instruments like GriF (to facilitate the use of the Grid and collect information of the quality of services and users in distributed systems) and GCreS (to establish a community economy based on a credit system) have been designed and are being implemented.

Distributed repositories and virtual reality

Virtual reality tools have been developed with the aim of building a user friendly environment designed to help researchers to simulate numerical and physical experiments in a more appropriate way and carry out a more educated rationalization of the obtained results. An important side application of these developments are the related educational aspects and the teaching and learning units being developed for carrying out virtual experiments (this has the twofold advantage of allowing an easy instruction young researchers in running laboratory experiments and of supporting pre and post laboratory activities of chemistry students). This activity is combined with the assemblage of virtual repositories of learning objects in an attempt of founding virtual campuses of research based education on more solid contents. 

Metadata management and data standardization

The process of developing Grid empowered simulators and distributed repositories knowledge systems has prompted the design of unifying workflows to manage the different codes necesary to handle the related complex computing flux and data structure. An important development being exploited in this respect is the design of data models for quantum (and classical) molecular dynamics codes to parallel the analogous evolution of Quantum Chemistry programs. These efforts are meant also to contribute to the development of repositories of labels of chemical substances.

PUBLICATIONS AND TEACHING ACTIVITIES

The research activity of Prof. Laganà has resulted in the publication of about 400 papers in scientific Journals, the authoring or editing of 9 books, the preparation of teaching material for several national and International Schools as well as the delivery of numerous scientific presentations at various institutions and national and international conferences.
As to the teaching activity he has been giving classes for "Chemical Kinetics and Dynamics", "Computational Chemistry" and "Chemistry on the Computer" for students of the Chemistry degree and "Computing and networked applications" and "Multimedia systems" for the

SCIENTIFIC PUBLICATIONS

1 - V. Aquilanti,  A. Lagana’, Resonant charge transfer in the presence of inelastic processes: oscillations in the total cross sections, Zeitschrift fur Physikalische Chemie (Neue Folge) (ISSN:0044-3336) 96, 229-238 (1975).


2 – V. Aquilanti, P. Casavecchia, G. Grossi,  A. Lagana’, Collision spectroscopy of one electron molecules: experiments and theory, Gazzetta Chimica Italiana
(ISSN:0016-5603)106, 525-529 (1976).


3 - V. Aquilanti,  A. Lagana’, Exact one electron eigenenergies for a class of atomic model potentials, Chem. Phys. Letters
(ISSN:0009-2614) 45, 346-350 (1977).

4 - A. Lagana’, An investigation of atomic model potentials soluble in closed form, Zeitschrift fur Physikalische Chemie Neue Folge (ISSN:0044-3336) 110, 187-196 (1978).


5 -  J.N.L. Connor,  A. Lagana’, Quasiclassical smooth sampling study of threshold behaviour for the collinear reaction X + F2 → XF + F (X=Mu,H,D,T), Comp. Phys. Communications (ISSN:0010-4655) 17,145-148 (1979).

6 -  J.N.L. Connor, A. Lagana’, J.C. Whitehead, W. Jakubetz,  J. Manz, Vib-rotational distributions of the H + Cl2  reaction, J. Chemical Society Faraday Transactions I (ISSN:0300-9599) 67, 120 - 122 (1979).

7 -  J.N.L. Connor, A. Lagana’, J.C. Whitehead, W. Jakubetz,  J. Manz, Vib-rotational distributions of the H + Cl2  reaction, J. Chemical Society Faraday Transactions I (ISSN:0300-9599) 67, 122 (1979).

8 -  J.N.L. Connor, A. Lagana’, J.C. Whitehead, W. Jakubetz,  J. Manz, Contributed paper on “An optimized LEPS potential for the H + Cl2 reaction, J. Chemical Society Faraday Transactions I (ISSN:0300-9599) 67, 123-124 (1979).


9 -  J.N.L. Connor, A. Lagana’, J.C. Whitehead, W. Jakubetz,  J. Manz, Uni- and bi-modal product energy distributions for the reactions H + Cl2(v=1) and D + Cl2(v=1), Chem. Phys. Letters (ISSN:0009-2614) 62, 479-482 (1979).

10 - V. Aquilanti,  A. Lagana’, On the computation of eigenenergies for potentials with a coulombic tail, Comp. Phys. Communications (ISSN:0010-4655)17, 113-116 (1979).


11  -  J.N.L. Connor,  A. Lagana’, Quasiclassical dynamics of light  heavy-heavy atom reactions: the reaction X + F2 → XF + F (X=Mu,H,D,T), Mol. Phys.
(ISSN:0026-8976) 38, 657-667 (1979).

12 - J.N.L. Connor, W. Jakubetz,  A. Lagana’, Comparison of quasiclassical, transition state theory and quantum calculations of rate constants and activation energies for the collinear reaction X + F2 → XF + F (X=Mu,H,D,T), J. Phys. Chem. (ISSN:0022-3654) 83, 73-78 (1979).

13 - V. Aquilanti, R. Candori, P. Casavecchia, G. Grossi, A. Lagana’,  G. Liuti, Effetti di interferenza e polarizzazione in collisioni atomiche: correlazione con la struttura molecolare, Quaderni della Ricerca Scientifica (ISSN:0556-9664) 104, 3-10 (1979).

14 -  V. Aquilanti, P. Casavecchia, G. Grossi,  A. Lagana’, Decoupling approximations in the quantum mechanical  treatment of P-state atom collisions, J. Chem. Phys. (ISSN:0021-9606) 73, 1173-1180 (1980).

15 - A. Lagana’, Potential surface graphical study for chemical reactions,
Computer & Chemistry
(ISSN:0097-8485) 4, 137-143 (1980).


16 - V. Aquilanti, G. Grossi,  A. Lagana’, A computational study of spin flip in collisions of H and Mu with Oxygen molecules, Hyperfine Interactions
(ISSN:0304-3843) 8, 347-350 (1981).

17 -  J.N.L. Connor,  A. Lagana’, On the evaluation of the classical phase for reactive molecular collisions in semiclassical theory, Mol. Phys. (ISSN:0026-8976) 44, 403-410 (1981).

18 -   V. Aquilanti, G. Grossi,  A. Lagana’, Approximate selection rules for intramultiplet and depolarization cross sections, Il Nuovo Cimento B (ISSN:0029-6341) 63, 7-14 (1981).

19 -  J.N.L. Connor, A. Lagana’, A.F. Turfa,  J.C. Whitehead, Quasiclassical dynamics of light + heavy-heavy and heavy + heavy-light atom reactions: the reaction X + F2 → XF + F (X=Mu,H), J. Chem. Phys. (ISSN:0021-9606) 75, 3301-3309 (1981).

20 - J.N.L. Connor, W. Jakubetz,  A.Lagana’,  J.C. Whitehead, On differences between quasi-classical and quantum-mechanical vibrational product distributions in the collinear H + Cl2(v=2) and D + Cl2(v=2) reactions, Il nuovo cimento B (ISSN:0029-6341) 63, 116-124 (1981).

21 -  A. Lagana’, Quasiclassical state to state vibrational distributions: the collinear reaction H + Cl2 (v=0,1)→ HCl(v’) + Cl, Gazzetta Chimica Italiana (ISSN:0016-5603) 111, 459-467 (1981).

 

22 -  J.N.L. Connor, J.C. Edge,  A. Lagana’, Semiclassical and quasiclassical calculation of reaction probabilities for the collinear X + F2 → XF + F (X=Mu,H,D,T), Mol. Phys. (ISSN:0026-8976) 46, 1231-1250 (1982).

23 -  J.N.L. Connor, W. Jakubetz, A. Lagana’, J. Manz,  J.C. Whitehead, The reaction X + Cl2 → XCl + Cl (X=Mu,H,D). II Comparison of experimental data with theoretical results derived from a new potential energy surface, Chem. Phys. (ISSN:0301-0104) 65, 29-48 (1982).

24 -  V. Aquilanti, G. Grossi,  A. Lagana’, Hyperspherical diabatic and adiabatic representations for chemical reactions,Chem. Phys. Letters (ISSN:0009-2614) 93,174-178 (1982).

25 -  V. Aquilanti, G. Grossi,  A. Lagana’, Adiabatic and diabatic representations in chemical dynamics, Ber. Bunsenges. Phys. Chem. (ISSN:0005-9021) 86, 465 (1982).

 

26 - V. Aquilanti, S. Cavalli,  A. Lagana’,

Hyperspherical adiabatic description of interference effects and resonances in collinear chemical reactions,

Chem. Phys. Letters (ISSN:0009-2614) 93, 179-183 (1982).


27 -  J.M. Alvarino, P. Casavecchia, O. Gervasi,  A. Lagana’,

A quasiclassical trajectory test for a potential energy surface of the Li + HF reaction,
J. Chem. Phys.
(ISSN:0021-9606) 77, 6341-6342 (1982).

 

28 -  J.M. Alvarino, O. Gervasi,   A. Lagana’,

A quantum mechanical collinear study of the reaction Li + FX→ LiF + X (X=H,D,T),

Chem. Phys. Letters (ISSN:0009-2614) 87, 254-258 (1982).

 

29 -  V. Aquilanti, G. Grossi,  A. Lagana’,

On hypersperical mapping and harmonic expansions for potential energy ssurfaces,

J. Chem. Phys. (ISSN:0021-9606) 76, 1587-1588 (1982).


30 - J.M. Alvarino,  A. Lagana’,

Quantum state to state reactive probabilities: the H(D) + Cl2(v) → H(D)Cl(v') + Cl reactions,

J. Mol. Struct. (ISSN:0022-2860) 93, 271-275 (1983).

 

31 -  A. Lagana’,

Uno studio teorico e computazionale delle reazioni chimiche,

Folia Chimica Theoretica Latina (ISSN:0378-4843) 11, 111-134 (1983).


32 -  V. Aquilanti, S. Cavalli, G. Grossi,  A. Lagana’,

A semiclassical approach to the dynamics of chemical reactions within the hyperspherical formalism,

J. Mol. Struct. (ISSN:0022-2860) 93, 319-323 (1983).



33 - V. Aquilanti, G. Grossi, A. Lagana’, E. Pelikan,  H. Klar,
A decoupling scheme for a three-body problem treated by expansions into hyperspherical harmonics: the hydrogen molecular ion,

Lettere Nuovo Cimento 41, (ISSN:0024-1318) 41(16), 541 - 544  (1984). DOI:10.1007/BF02739500

 


34 -  V. Aquilanti, S. Cavalli, G. Grossi,  A. Lagana’,

Isotope effects in Hydrogen and Muonium exchange processes,

Hyperfine Interactions (ISSN:0022-2860) 17, 739-742 (1984).

 

35 - J.N.L. Connor, P.R. Curtis, C.J. Edge,  A. Lagana’,

The uniform asymptotic swallowtail approximation: application to the collinear H + F2(v) chemical reaction,

J. Chem. Phys. (ISSN:0021-9606) 80, 1362-1363 (1984).

 

36 -  E. Garcia,  A. Lagana’,

A fit of the potential energy surface of the Li + HF system,

Mol. Phys. (ISSN:0026-8976) 52, 1115-1124 (1984).


37 -  A. Lagana’, M.L. Hernandez,  J.M. Alvarino,

Quasiclassical versus quantum calculations for the collinear Li + FH reaction,

Chem. Phys. Letters (ISSN:0009-2614), 106, 41-47 (1984).

 

38 - P. Casavecchia, A. Lagana’,  G.G. Volpi,

Anisotropic intermolecular potentials for NO-Ar and  NO-Kr from total differential cross section measurements,

Chem. Phys. Letters (ISSN:0009-2614) 112, 445-451 (1984).

 

39  V. Aquilanti, S. Cavalli, G. Grossi,  A. Lagana’,

Nonadiabatic effects in the hyperspherical description of elementary chemical reactions,

J. Mol. Struct. (ISSN:0022-2860) 107, 95-99 (1984).

 

40 -  A. Lagana’,  E. Garcia,

A smooth potential energy fit for reactive systems,

J. Mol. Struct. (ISSN:0022-2860) 107, 91-94 (1984).


41 -  A. Lagana’, M.L. Hernandez,  J.M. Alvarino,

Isotope effects in the Li + FX  (X=H,D) reactions,

J. Mol. Struct. (ISSN:0022-2860), 107, 87-90 (1984).

 

42 - E. Garcia,  A. Lagana’,

A new bond order functional form for triatomic molecules: a fit of the BeFH potential energy,

Mol. Phys. (ISSN:0026-8976) 56, 629-639 (1985)

 

43 -  M. Paniagua, J.M. Garcia de la Vega, J.M. Alvarino,  A. Lagana’,
Potential energy surface for collinear Mg + FH  → MgF + H reaction,

J. Mol. Struct. (ISSN:0022-2860) 120, 475-478 (1985).

 

44 - A. Lagana’,

Approcci teorici alla dinamica atomica e molecolare in “Problemi e Metodi della Scienza delle superfici”, G. Del Re,  N. Russo Eds. (Marra, Cosenza, 1985), p.113-132.



45 -  A. Lagana’, J.M. Alvarino, M.L. Hernandez,  F.J. Bastarrechea,
 "Anomalous" effect of the initial diatom orientation on the Li + HF(v,j)  → LiF + H reaction,

J. Mol. Struct. (ISSN:0022-2860) 120, 187-190 (1985).


46 - L. Ciccarelli, E. Garcia,  A. Lagana’,

A quantum mechanical test of the DIM surface of the Li + HCl semi-empirical surface,

Chem. Phys. Letters (ISSN:0009-2614) 120, 75-79 (1985).           


47 - A. Lagana’, E. Garcia, M.L. Hernandez, J.M. Alvarino,

Selective tunnelling effects in collinear chemical reactions,
Il Nuovo Cimento  D
(ISSN:0392-6737) 5, 541-550 (1985).


48 - E. Garcia,  A. Lagana’,

Diatomic potential functions for triatomic scattering,

Mol. Phys. (ISSN:0026-8976) 56, 621-627 (1985).

 

49 - J.M. Alvarino, F.J. Basterrechea,   A. Lagana’,

Direct versus indirect microscopic mechanisms in the Li + HF reaction: an isotopic and orientational study,

Mol. Phys. (ISSN:0026-8976) 59, 559-568 (1986).


50 - V. Aquilanti,  A. Lagana’,

Dynamics of reactions involving vibrationally excited molecules in Topics in current Physics, Vol 39 “Non equilibrium vibrational Kinetics”, M. Capitelli Ed. (Springer-Verlag, Heidelberg, 1986), p.159-190.

 

51 - J.M. Alvarino, A. Lagana’,   M. Paniagua,

Superficies de energia potential “ab initio” para reacciones quimicas elementales M + HX → MX + H  (M=IA, IIA; X=VIIA): las reacciones Mg + HF →  MgF + H y Ca + HF → CaF + H a nivel 2C-SCF,
Studia Chemica 11, 419-435 (1986).


52 - M. Paniagua, J.M. Garcia De La Vega, J.R. Alvarez Collado, J.C. Sanz, J.M. Alvarino,   A. Lagana’,

Two configuration MC potential energy surface for the reaction of Mg with HF,

Chem. Phys. (ISSN:0301-0104) 101, 55-65 (1986).

53 - E. Garcia,   A. Lagana’,

Rate constants for the deactivation of thermal (T=300K) H2 molecules by hydrogen atoms, Chem. Phys. Letters (ISSN:0009-2614) 123, 365-370 (1986).


54 - E. Garcia,   A. Lagana’,

High temperature (T=4000K) rate constants for H + H2(v<10),

J. Phys. Chem. (ISSN:0022-3654) 90, 987-989 (1986).


55 - M. Paniagua, J.M. Garcia De La Vega, J.R. Alvarez Collado, J.C. Sanz, J.M. Alvarino,   A. Lagana’,

RHF potential energy surface for the collinear reaction of Na with HF,

J. Mol. Struct. (ISSN:0022-2860) 142, 525-528 (1986).                  


56 - A. Lagana’,

Quasiclassical and approximate quantum calculations of rate constants for the H + H2 reaction,
Gazzetta Chimica Italiana
(ISSN:0016-5603) 116, 143-146 (1986).


57 - J.M. Alvarino, M.L. Hernandez, E. Garcia,  A. Lagana’,

An improvement of the Li + HF  PES based on a 3D quasiclassical trajectory test,

J. Chem. Phys. (ISSN:0021-9606) 84, 3059-3067 (1986).


58 - M. Paniagua, J.C. Sanz, J.M. Alvarino,  A. Lagana’,

Two configuration potential energy surfaces for the collinear Ca + HF → CaF + H reaction,

Chem. Phys. Letters (ISSN:0009-2614) 126, 330-334 (1986).

                                          
59 - E. Garcia, A. Lagana’,  P. Palmieri,

On the transition state of the Li + HCl reaction,

Chem. Phys. Letters (ISSN:0009-2614) 127, 73-77 (1986).


60 - A. Lagana’,

Temperature dependence of the quasiclassical reactivity for vibrationally excited Hydrogen molecules colliding with Hydrogen atoms,

Int. J. Chem. Kin. (ISSN:0538-8066) 18, 1009-1021 (1986).


61 - A. Lagana’, O. Gervasi,  E. Garcia,
Contributed paper on “The representation of potential energy surfaces for Alkali and Alkaline Earth + Hydrogen Halide reactions”,
Faraday Discussion of Chemical Society
(ISSN:1359-6640) 84, 460-462 (1987).


62 - A. Lagana’, E. Garcia,   L. Ciccarelli,

Deactivation of vibrationally excited Nitrogen molecules by collision with Nitrogen atoms,

J. Phys. Chem. (ISSN:0022-3654) 91, 312-314 (1987).


63 - A. Lagana’, G. Erbacci,

Calcolatori vettoriali e loro applicazioni scientifiche in campo chimico,

La Chimica e l'Industria (ISSN:0009-4315) 69(3), 83-91 (1987).


64 - A. Lagana’,  L. Ciccarelli,

Abstraction and exchange contributions to the rate constants of  Muonium + Hydrogen Chloride reaction,

Hyperfine Interactions (ISSN:0304-3843) 36, 59-63 (1987).


65 - A. Lagana’,

On the Franck-Condon behaviour of the H + Cl2 reaction,

J. Chem. Phys. (ISSN:0021-9606) 86, 5523-5533 (1987).


66 - A. Lagana’,   E. Garcia,

An approximate estimate of the Li + HF reactivity,

Chem. Phys. Letters (ISSN:0009-2614) 139, 140-144 (1987).


67 - P. Tosi, M. Ronchetti,   A. Lagana’,

Computational evidence for the existence of two mechanisms for the vibrational relaxation of O2+ by collision with Kr,

Chem. Phys. Letters (ISSN:0009-2614) 136, 398-401 (1987).


68 - J.M. Alvarino,   A. Lagana’,

Orientation effects and reaction mechanisms for the H + ICl reaction,

J. Phys. Chem. (ISSN:0022-3654) 91, 5487-5489 (1987).


69 - A. Lagana’, E. Garcia,  L. Ciccarelli,

A vectorizable potential energy functional for reactive scattering,

Theor. Chim. Acta (ISSN:0040-5744) 72, 253-264 (1987).


70 - C. Gorse, M. Capitelli, M. Bacal, J. Bretagne,   A. Lagana’,

Progress in the non-equilibrium vibrational kinetics of Hydrogen in magnetic multicusp H- ion sources,

Chem. Phys. (ISSN:0301-0104) 117, 177-195 (1987).


71 - A. Lagana’, F.J. Basterrechea,  J.M. Alvarino,
Contributed paper on “L    J transfer in Lithium Hydrogen Halide reactions”,
Faraday Discussion of Chemical Society
(ISSN:1359-6640) 84,107-109 (1987).


72 -  A. Lagana’, L.A.M. Quintales,   J.M. Alvarino,
Contributed paper on “Reactive mechanisms for the H + ICl reaction”,
Faraday Discussion of Chemical Society
(ISSN:1359-6640) 84, 119-121 (1987).

 

73 - A. Lagana’, R.T Pack,   G.A. Parker,
Contributed paper on “A hyperspherical approach to chemical reactivity of asymmetric systems: the Li + HF reaction”,
Faraday Discussion of Chemical Society
(ISSN:1359-6640) 84, 409-413 (1987).


74 - A. Lagana’,  E. Garcia, O. Gervasi,

Improved infinite order sudden cross sections for the  Li + HF reaction,
J. Chem. Phys.
(ISSN:0021-9606) 89, 7238-7241 (1988).


75 - L. Ciccarelli,   A. Lagana’,

A parametrization of reactive rates for H + H2 (v≤7) reaction,

J. Phys. Chem. (ISSN:0022-3654) 92, 932-934  (1988).


76 - P. Palmieri, E. Garcia,  A. Lagana’,

A potential energy surface for the Li + HCl reaction,

J. Chem. Phys. (ISSN:0021-9606) 88, 181-190 (1988).


77 - A. Lagana’, O. Gervasi,   E. Garcia,

A bond order LiFH potential energy surface for 3D quantum-mechanical calculations,

Chem. Phys. (ISSN:0009-2614) Letters 143, 174-180 (1988).


78 -  P. Tosi, M. Ronchetti,   A. Lagana’,

Vibrational deactivation mechanisms for O2+(v=1) colliding with Kr,

J. Chem. Phys. (ISSN:0021-9606) 88, 4814-4818 (1988).


79 - J.M. Alvarino,  A. Lagana’,

Rotational energy enhancement of the reaction of  Be with HF,

Chem. Phys. Letters (ISSN:0009-2614) 144, 558-562 (1988).





 

80 - G.A. Parker, R.T Pack, A. Lagana’, B.J. Archer, J.D. Kress,   Z. Bacic,
Exact quantum results for reactive scattering using hyperspherical (APH) coordinates in “Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules” A. Lagana’ Ed. (Kluwer, Dordrecht, 1989), p.105-129 (ISBN 0-7923-0226-5).


81 - A. Lagana’, E. Garcia, O. Gervasi,
Approximate quantum techniques for atom diatom reactions in “Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules” A. Lagana’ Ed. (Kluwer, Dordrecht, 1989), p. 271-294 (ISBN 0-7923-0226-5).

82 - J.M. Alvarino, E. Garcia, A. Lagana’,
Quasiclassical calculations for Alkali and Alkaline Earth + Hydrogen Halide Chemical reactions using supercomputers in “Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules” A. Lagana’ Ed. (Kluwer, Dordrecht, 1989), p. 383-393 (ISBN 0-7923-0226-5).

83 - V. Aquilanti, A. Lagana’, R.D. Levine,
On the all channel representation of the potential energy surface for reactive collisions,

Chem. Phys. Letters (ISSN:0009-2614) 158, 87-94 (1989).

84 - P. Palmieri,  A. Lagana’,
An accurate evaluation of the stationary points of the LiHF potential energy surface,

J. Chem. Phys. (ISSN:0021-9606) 91(11), 7303-7305 (1989).

85 - A. Lagana’, O. Gervasi, R. Baraglia,  D. Laforenza,

Vector and parallel restructuring for approximate quantum reactive scattering computer codes in “High Performance Computing” J.L. Delhaye, E. Gelenbe Eds, (North Holland, Amsterdam, 1989), p. 287-298.

86 - M. Baer, E. Garcia, A. Lagana’ ,   O. Gervasi,

An approximate three dimensional quantum mechanical study of  the Li + HF → LiF + H reaction,

Chem. Phys. Letters (ISSN:0009-2614) 158, 362-368 (1989).

87 - A. Lagana’, P. Palmieri,
Contributed paper on “Features of the potential energy surface of the Na + HF reaction”,
J. Chem. Soc. Faraday Trans. (ISSN:0300-9599) 85(8), 1056-1058 (1989).


88 - A. Lagana’, V. Aquilanti,   R.D. Levine,
Contributed paper on “Adiabatically adjusting potential energy representations”,
J. Chem. Soc. Faraday Trans.
(ISSN:0300-9599) 85(8), 1265-1266 (1989).

89 - A. Lagana’,  J.M. Alvarino,
Contributed paper on “Product rotational alignment and microscopic branching”,
J. Chem. Soc. Faraday Trans. (ISSN:0300-9599) 85(8),1274-1277 (1989).


90 - A. Lagana’,  J.M. Alvarino,

Contributed paper on “Product angular distributions and reaction mechanisms”,

J. Chem. Soc. Faraday Trans. (ISSN:0300-9599) 85(8), 1281-1283 (1989).

 


91 - J.M. Alvarino, M.L. Hernandez, J.J. Margarido,  A. Lagana’,
Competing mechanisms and products’ properties for the Be + HF reaction,

J. Chem. Phys. (ISSN:0021-9606) 93, 1082-1088 (1990).

92 - A. Lagana’,
Reactivity calculations for elementary atom-diatom processes and applications to disequilibrium systems in “Non equilibrium processes in partially ionized gases” M. Capitelli,  T. Barsdley Eds. (Plenum, New York, 1990) p. 105-128. (ISBN 0-306-43586-1)



93 - A. Lagana’, S. Rivoira,
An artificial intelligence approach to the modelling of gas phase processes
in “Artificial Intelligence in numerical and symbolic simulation” A. Pave’, G.C. Vansteenkiste Eds., (Aleas, Lyon, 1990) p.163-173.

94 - A. Lagana’, P. Palmieri, J.M. Alvarino,  E. Garcia,
Calculated versus measured scattering and kinetic data for the Li + HCl reaction,

J. Chem. Phys. (ISSN:0021-9606) 93, 8764-8770 (1990).

95 - A. Lagana’, E. Garcia,  J.M. Alvarino,

A modelling of accurate reduced dimensionality quantum probabilities for the H(D,T) + Cl2 reactions,

Il Nuovo Cimento D (ISSN:0392-6737) 12, 1539-1551 (1990).

96 - R. Baraglia, R. Ferrini, D. Laforenza, R. Perego, A. Lagana’, O. Gervasi,
Quasiclassical calculations of atom-diatom reactivity on parallel computers in “Supercomputing Tools for Science and Engineering” - D. Laforenza, R. Perego Eds. (Franco Angeli, Milano, 1990), p. 441-447.

97 - A. Lagana’, M. Paniagua,  J.M. Alvarino,
Accurate model collinear reactive probabilities of Mg + HF reaction,

Chem. Phys. Letters (ISSN:0009-2614) 168, 441-447 (1990).

98 - O. Gervasi,  A. Lagana’,
Accurate quantum calculations of atom-diatom reactive probabilities in “Supercomputing Tools for Science and Engineering”, D. Laforenza, R. Perego Eds. (Franco Angeli, Milano, 1990), p. 449-454.

99 - J.M. Alvarino,  A. Lagana’,
Macroscopic indicators for microscopic branching: the Be + HF → BeF + H reaction,

Chem. Phys. Letters (ISSN:0009-2614) 168, 448-453 (1990).

100 - J.M. Alvarino, M.L. Hernandez, E. Garcia,  A. Lagana’,

Estereodinamica y ramificacion microscopica en las reaciones quimicas elementales M + HF → MF + H (M=Be, Mg),

Anales de Fisica A (ISSN:1133-0376) 86, 170-176 (1990).



101 -  A. Lagana’, E. Garcia,  J.M. Alvarino,

A detailed quasiclassical investigation of the Mg + HF reaction,

CHEMICAL PHYSICS REPORTS (ISSN:1074-1550) 1, 129-135 (1990).

102 - R. BARAGLIA; D. LAFORENZA; R. PEREGO; A. LAGANA'; O. GERVASI; M. FRUSCIONE; P. STOFELLA 1991.

Porting of reduced quantum reactive scattering codes on a MEIKO computing surface.

CNR-CNUCE, PISA, p.1- 15, Vol. 8/20,

103 - J.M. Alvarino, A. Lagana’,

Two-vector correlations and microscopic branching in chemical dynamics: alignment and orientation effects for the Mg + HF → MgF + H reaction,

J. Chem. Phys. (ISSN:0021-9606) 95, 998-1005 (1991).

104 - A. Lagana’, O. Gervasi, R. Baraglia, D. Laforenza, R. Perego,

Parallel computing strategies for gas phase reactive calculations in “Parallel computing: Achievements, Problems and Prospects”, A. Murli Ed. (North Holland, Amsterdam, 1991) p. 333-342.

105 - A. Lagana’, E. Garcia, J. Mateos,

Parallel calculations of quasiclassical rate constants: the H + H2 raction,

Chem. Phys. Letters (ISSN:0009-2614) 176, 273-279 (1991).

106 - A. Lagana’, X. Gimenez, E. Garcia, O. Gervasi,

Parallel calculations of approximate 3D quantum cross sections: the Li + HF reaction,
Chem.
Phys. Letters (ISSN:0009-2614) 176, 280-286 (1991).


107 - A. Aguilar, X. Gimenez, J.M. Lucas, A. Lagana’,  O. Gervasi,
Li + HCl RIOSA cross section calculations on parallel computers,                   -
Theor. Chim. Acta
(ISSN:0040-5744) 79, 191-198 (1991).


108 -  A. Lagana’, E. Garcia,  O. Gervasi, R. Baraglia, D. Laforenza,  R. Perego,

D + D2 quasiclassical rate constant calculations on parallel computers,
Theor. Chim. Acta
(ISSN:0040-5744) 79, 323-333 (1991).

109 - R. Baraglia, R. Ferrini, D. Laforenza, R. Perego, O. Gervasi,   A. Lagana’,

Modelling and evaluation of a task farm chemical application on MIMD architectures in

“High performance computing”, M. Durand, F. El Dabaghi Eds. (North Holland, Amsterdam, 1991), p.17-30.

110 - A. Lagana’, M. Dini, E. Garcia, J.M. Alvarino,  M. Paniagua,
Scalar and vector properties of the Mg + HF reaction on a bond order surface,

J. Phys. Chem. (ISSN:0047-2689) 95, 8379-8384 (1991).

111 -  A. Lagana’,

A rotating bond order formulation of the atom diatom potential energy surface,

J. Chem. Phys. (ISSN:0021-9606) 95, 2216-2217 (1991).


 
112 - A. Lagana’, A. Aguilar, X. Gimenez, J.M. Lucas,

About the convergence of RIOSA calculations on parallel computers,

J. Chem. Phys. (ISSN:0021-9606) 95, 2218-2219 (1991).


113 - A. Lagana’, A. Aguilar, X. Gimenez, J.M. Lucas,

Resonances in the Cl + HCl reaction,

Faraday Disc. (ISSN:1359-6640) 91, 121-122 (1991).

114 - A. Lagana’,
Contributed paper on “A rotating bond order formulation of the atom diatom potential energy surface,

Faraday Disc. (ISSN:1359-6640) 91, 137-139 (1991).

 115 - A. Lagana’, J.M. Alvarino,  L.M. Quintales,

Contributed paper on “About the opacity function of the Ba + HF reaction”,

Faraday Disc. (ISSN:1359-6640) 91, 343-345 (1991).

116 - A. Lagana’, J.M. Alvarino,  L.M. Quintales,

Contributed paper on “Reactive mechanisms of the H + HX reaction”,

Faraday Disc. (ISSN:1359-6640) 91, 348-349 (1991).

117 - A. Lagana’, R.T Pack,  G.A. Parker,
Contributed paper on “On the transition state of the Li + HF reaction”,

Faraday Disc. (ISSN:1359-6640) 91, 386-387 (1991).

118 - A. Lagana’, O. Gervasi,  J.M. Alvarino,

Reactive collisional spectroscopy: scalar and vector information from numerically intensive computing,
Laser Chemistry
(ISSN:0278-6273) 11, 169-175 (1992)

119 - R. Baraglia, R. Ferrini, D. Laforenza, R. Perego, A. Lagana’, O. Gervasi,

A massively parallel approach to quasiclassical reactive scattering,

J. Math. Chem. (ISSN:0259-9791) 11, 1-11 (1992).

120 - A. Lagana’, A. Aguilar, X. Gimenez, J.M. Lucas,

Heavy heavy light limit and exchanged atom isotopic effects in atom diatom reactivity,
Chem. Phys. Letters
(ISSN:0009-2614) 189, 138-143  (1992).

121 - A. Lagana’, O. Gervasi, R. Baraglia, D. Laforenza, R. Perego,
Where are embarassingly parallel problems?
The atom diatom quasiclassical reactivity,
Theor. Chim. Acta
(ISSN:0040-5744) 84, 413-421 (1992).

122 - C. Gorse, R. Celiberto, M. Cacciatore, A. Lagana’, M. Capitelli,
From dynamics to modelling of plasma complex systems: negative ion (H-) sources,
Chem. Phys. (ISSN:0301-0104) 161, 211-227 (1992).

123 - J.M. Alvarino,  A. Lagana’,

Molecular-like behaviour and vector correlation of the Mg + HF reaction,

J. Phys. Chem. (ISSN:0022-3654) 96, 3587-3590 (1992).

124 - A. Lagana’,

The impact of parallel computing on reactive scattering calculations,
Comp. Phys. Comm.
(ISSN:0010-4655) 70, 223-241 (1992).

125 - A. Lagana’, G. Ferraro, E. Garcia, O. Gervasi,  A. Ottavi,
Potential energy representations in the bond order space,
Chem. Phys. (ISSN:0301-0104) 168, 341-348 (1992).

126 - I. Armenise, M. Capitelli, E. Garcia, C. Gorse, A. Lagana’, S. Longo,
Deactivation dynamics of vibrationally excited nitrogen molecules by nitrogen atoms: effects of non-equilibrium vibrational distributions and dissociation rates of nitrogen under electrical discharges,
Chem. Phys. Letters  (ISSN:0009-2614) 200, 597-604 (1992).

 

127 - A. Lagana'; O. Gervasi 1993.

Il Programma RIOSA.

CNR-CNUCE, PISA, p.1- 20, Vol. 1/166,

128 - G.A. Parker, R.T Pack, A. Lagana’,

Accurate 3D quantum reactive probabilities of Li + FH,
Chem. Phys. Letters
(ISSN:0009-2614) 202, 75-81 (1993).


129 - A. Lagana’, G.A. Parker,  R.T Pack,
Li + FH Reactive cross sections from J=0 accurate quantum reactivity,

J. Chem. Phys.  
(ISSN:0021-9606) 99, 2269-2270 (1993).

130 - J.M. Alvarino, L. Cuadrado,  A. Lagana’,

The ridge of the specific opacity surface in HHL chemical reactions,

J. Chem. Phys. (ISSN:0021-9606) 98, 5102-5103 (1993).

131 - X. Gimenez, J.M. Lucas, A. Aguilar,  A. Lagana’,
Calculated versus measured vibrational state specific reactivity of  H + F2,

J. Chem. Phys. (ISSN:0021-9606) 97, 8578-8582 (1993).

132 - A. Lagana’, M.L. Hernandez, J.M. Alvarino, L. Castro, P. Palmieri,
On the potential energy surface of the Na(32S½) + HF(X1Σ+) reaction,

Chem. Phys. Letters (ISSN:0009-2614) 202, 284-290 (1993).

133 - G.G. Balint-Kurti, F. Gogtas, S.P. Mort, A. Offer, A. Lagana’,  O. Gervasi,
A comparison of time-independent and time-dependent quantum reactive scattering Li + HF → LiF + H model calculations,

J. Chem. Phys. (ISSN:0021-9606) 99, 9567-9584  (1993).

134 - A. Lagana’, A. Aguilar, X. Gimenez, J.M. Lucas,
Effect of vibrational adiabaticity on 3D properties of the Cl + HCl reaction in “Advances in Molecular Vibrations and Collision Dynamics” J.M. Bowman Ed. (JAI Press, Greenwich (Conn), 1994) Vol. 2A, 183-201 (ISBN:1-55938-705-X)

135 - E. Garcia,  A. Lagana’,

Temperature dependence of N + N2 rate coefficients,

J. Phys. Chem. 98, 502-507 (1994).

 

136 - A. Lagana’, O. Gervasi, S. Crocchianti, E. Garcia, G. Ochoa de Aspuru,   J.M. Alvarino,

Cooperative mechanisms for the H + ICl reaction and their significance for the K + ICl  experiment,

Canadian J. Chem. (ISSN:0008-4042) 72, 919-927 (1994).

137 - C.Y. Yang, S.J. Klippstein, J.D. Kress, R.T Pack, G.A. Parker,  A. Lagana’,
Comparison of transition state theory with quantum reactive scattering theory for the reaction Li + HF → LiF + H,

J. Chem. Phys. (ISSN:0021-9606) 100, 4917-4924 (1994).

138 - I. Armenise, M. Capitelli, R. Celiberto, G. Colonna, A. Lagana’,

The effect of N + N2 collisions on the non-equilibrium vibrational distributions of nitrogen under reentry conditions,
Chem. Phys. Letters  
(ISSN:0009-2614) 227, 157-163 (1994).

139 - A. Lagana’, O. Gervasi, R. Baraglia, D. Laforenza,
From parallel to distributed computing for reactive scattering calculations,

Int. J. Quantum Chem.: Quantum Chem. Symp. (ISSN:0020-7608) 28, 85-102 (1994).

140 - A. Lagana’, G. Ochoa de Aspuru, E. Garcia,
Temperature dependence of quasiclassical and quantum rate coefficients for N + N2,

Technical report AIAA-94-1986, 1-6 (1994).


 

141 - O. Gervasi, D. Cicoria, A. Lagana’,   R. Baraglia,

PIXEL (ISSN:0392-8217), 10, 19-26

 (1994).

 

141 bis - Antonio Laganà, Stefano Crocchianti, Guillermo Ochoa de Aspuru, Ricardo Gargano, G. A. Parker:

Parallel Time Independent Quantum Calculations of Atom Diatom Reactivity.

PARA 1995: 361-370

142 - A. Aguilar, M. Alberti, X. Gimenez, X. Grande, A. Lagana’,

On the product vibrational distribution of exoergic reactions: the B + OH system,

Chem. Phys. Letters (ISSN:0009-2614) 233, 201-206 (1995).

143 - G.A. Parker, A. Lagana’, S. Crocchianti, R.T Pack,
A Detailed three dimensional quantum study of the Li + FH reaction,
J. Chem. Phys. 102, 1238-1250 (1995).

144 - G. Suzzi Valli, R. Orru’, E. Clementi, A. Lagana’, S. Crocchianti,
Rate coefficients for the N + O2 reaction calculated on an ab initio potential energy surface,

J. Chem. Phys. (ISSN:0021-9606) 102, 2825-2832 (1995).

145 - J.M. Alvarino, L. Cuadrado, M.L. Hernandez, A. Lagana’,

Recoil opacity function and angular momentum transfer across a  deep well for  heavy heavy-light chemical reactions,
Chem. Phys. Letters
(ISSN:0009-2614) 241, 408-414 (1995).

146 - A. Lagana’, G. Ochoa de Aspuru, A. Aguilar, X. Gimenez, J.M. Lucas,

Threshold effects and reaction barrier in the Li + FH reaction and its isotopic variants,

J. Phys. Chem. (ISSN:0022-3654) 99, 11696-11700 (1995).

147 - R. Baraglia, D. Laforenza, A. Lagana’,

Parallelization strategies for a reduced dimensionality calculation of quantum reactive scattering cross sections on a hypercube machine,

Lecture Notes in Computer Science, (ISSN:0302-9743) 919, 554-561 (1995).

148 - A. Lagana’, O. Gervasi, R. Baraglia,  D. Laforenza,

Distributed computing for quantum reactive scattering calculations in “E.C.C.C. 1 Computational Chemistry” F. Bernardi, J.L. Rivail Eds. (A.I.P., New York,1995), p. 501-514.

149 – E. Garcia, A. Lagana’,
The largest angle generalization of the rotating bond order potential: the H + H2 and  N + N2 reactions,

J. Chem. Phys. (ISSN:0021-9606) 103, 5410-5416 (1995).

 

150 - A. Lagana’, G. Ochoa de Aspuru,  E. Garcia,

Theoretical study of the O(1D) + HCl reaction on a model potential,

J. Phys. Chem. (ISSN:0022-3654) 99, 17139-17144 (1995).

151 - O. Gervasi, D. Cicoria, A. Lagana’,

Computational reaction dynamics for elementary processes in “Computational Chemistry: aspects and perspectives”, G.L. Bendazzoli, P. Palmieri Eds, (Franco Angeli, 1995), 59-68.


 

152 - A. Laganà, E. Garcia 1996.

Quasiclassical rate coefficients for the H + H2 reaction.

Universita' di Perugia, PERUGIA.

 

152 bis - A. Laganà, G. Ochoa de Aspuru, E. Garcia 1996.

Quasiclassical and quantum rate coefficients for the N + N2 reaction.

Universita' Perugia, PERUGIA.

 

152 ter - A. Laganà, E. Garcia, T. Marrtinez, 1996.

Quasiclassical and quantum rate coefficients for the O + O2 reaction. Universita' Perugia, PERUGIA,

 

 

153 - P. Casavecchia, A. Lagana’, G. Ochoa de Aspuru, G. Lendvay, M. Alagia, N. Balucani, E.H. Van Kleef, G.G. Volpi,

The dynamics of the O(1D) + CF3Br reaction,
Chem. Phys. Letters
(ISSN:0009-2614) 258, 323-329 (1996).

154 - M.L. Hernandez, C. Redondo, A. Lagana’, G. Ochoa de Aspuru,  M. Rosi, S. Sgamellotti,

An ab initio study of the O(1D) + HCl reaction,

J. Chem. Phys. (ISSN:0021-9606) 105, 2710-2717 (1996).


155 - A. Lagana’, S. Crocchianti, G. Ochoa de Aspuru, R. Gargano, G.A. Parker,

Parallel time independent quantum calculations of atom diatom reactivitiy,

Lecture Notes in Computer Science (ISSN:0302-9743) 1041, 361-370 (1996).

156 - A. Lagana’, G. Ochoa de Aspuru, A. Riganelli, E. Garcia,

Rate coefficients for reactive elementary processes involving atoms and vibrationally excited molecules,
Acta Physica Universitatis Comenianae
(ISSN:0231-889X) 37, 3-14 (1996).

157 - A. Lagana’, A. Riganelli, G. Ochoa de Aspuru,  E. Garcia, M. Martinez,

Reactive vibrational deexcitation: the N + N2  and O + O2 reactions in “Molecular physics and hypersonic flows”, M. Capitelli Ed. (Kluwer, Dordrecht, 1996), p.35-52.

 

158 - A. Lagana’, M.L. Hernandez, J.M. Alvarino, P. Palmieri, E. Garcia, M. Martinez,

Ab initio calculations and dynamical tests of a potential energy surface of the Na(32S½) + HF(X1Σ+) reaction,

J. Chem. Phys. (ISSN:0021-9606) 106(24), 10222-10229 (1997).

159 - J.M. Alvarino, V. Aquilanti, S. Cavalli, S. Crocchianti, A. Lagana’, T. Martinez,

Exact quantum stereodynamics: the steric effect for the Li + HF → LiF + H reaction,

J. Chem. Phys. 107(8), 3339-3340  (1997).

 

160 - A. Lagana’, P. Spatola, G. Ochoa de Aspuru, G. Ferraro, O. Gervasi,

Eigensolutions for one dimensional cuts of bond order potentials,
Chem. Phys. Letters
(ISSN:0009-2614) 267, 403-410 (1997).

161 - E. Garcia, A. Lagana’,

Effect of varying the transition state geometry on N + N2 vibrational deexcitation rate coefficients,
J. Phys. Chem.
(ISSN:1089-5639)101(26), 4734-4740 (1997).

162 – A. Lagana’, S. Crocchianti, G. Ochoa de Aspuru, A. Riganelli,  E. Garcia,
Accurate calculations of cross sections and rate coefficients of some atom-diatom reactions relevant to plasma chemistry,

Plasma Sources: Science and Technology (ISSN:0963-0252) 6, 270-279  (1997).

163 - R. Baraglia, R. Ferrini, D. Laforenza,   A. Lagana’,

On the optimization of a task farm model for the parallel integration of a two-dimensional Schroedinger equation, in “Algorithms and architectures for Parallel Processing”, A. Goscinski, M. Hobbs, W. Zhou Eds. (IEEE World Scientific Publishing, 1997), p. 543-556.



164 - R. Baraglia, R. Ferrini, D. Laforenza, A. Lagana’,
Metacomputing to overcome the power limit of a single machine,
Lecture Notes in Computer Science
(ISSN:0302-9743)1225, 982-986 (1997).

165 - A. Lagana’, G. Ochoa de Aspuru, E. Garcia,
The largest angle generalization of the rotating bond order potential: three different atom reactions,

J. Chem. Phys. (ISSN:0021-9606) 108(10), 3886-3896 (1998).

166 - A. Lagana’, E. Garcia,
Rate coefficients under jet conditions,

Plasma Sources: Science and Technology (ISSN:0963-0252) 7, 359-362 (1998).

167 - A. Lagana’, A. Riganelli, G. Ochoa de Aspuru, E. Garcia, M.T. Martinez,
Multiquantum vibrational excitations in symmetric reactions,
Chem. Phys. Letters (ISSN:0009-2614) 288, 616-620 (1998).

 

168 -  R. Gargano, S. Crocchianti, A. Lagana’, G.A. Parker, R.T Pack,

The quantum threshold behaviour of the Na + FH reaction,
J. Chem. Phys.
(ISSN:0021-9606) 108, 6266-6271 (1998).

169 - A. Bolloni, A. Riganelli, S. Crocchianti, A. Lagana’,

Parallel quantum scattering calculations applied to the dynamics of elementary reactions,

Lecture Notes in Computer Sciences (ISSN:0302-9743) 1497, 331-339 (1998).


170 - A. Lagana’, G. Grossi, A. Riganelli,  G. Ferraro,

A model for parallel one dimensional eigenvalues and eigenfunctions calculations,

Lecture Notes in Computer Sciences (ISSN:0302-9743) 1497, 364-370 (1998).

171 -  F. Huarte-Larranaga, X. Gimenez, M. Alberti, A. Aguilar, A. Lagana’,  J.M. Alvarino,

Energy mode effectiveness and tunneling in triatomic reactions: the energy threshold for the Mg + HF → MgF + H  reaction,
Chem. Phys. Letters  
(ISSN:0009-2614) 282, 91-99 (1998).

172 - A. Lagana’, G. Ochoa de Aspuru,

Contributed paper on “The extension of the LAGROBO potential to three different atom reactions”,
Faraday Discussion of Chemical Society
(ISSN:1359-6640) 110, 218-220 (1998).

173 -  A. Lagana’, S. Crocchianti, A. Bolloni, A. Riganelli,
Contributed paper on “Parallel models for reactive scattering calculations”,
Faraday Discussion of Chemical Society (ISSN:1359-6640) 110, 242-244 (1998).

174 - A. Lagana’,
Contributed paper on “Transition state approaches for complex systems”.
Faraday Discussion of Chemical Society (ISSN:1359-6640) 110, 511-512 (1998).

 

175 - A. Lagana,  J.M. Alavarino,  L.M. Quintales.

About the opacity function of the Ba + HF reaction.

FARADAY DISCUSSIONS (ISSN:1359-6640), 348 - 349 (1999)

 

176 - J.M. Alvarino, V. Aquilanti, S. Cavalli, S. Crocchianti, A. Lagana’, T. Martinez,

Stereodynamics from stereodirected representation of the exact quantum S matrix: the Li + HF → LiF + H reaction,

J. Phys. Chem. (ISSN:1089-5639) A 102, 9638-9644 (1998).

177 - J.M. Alvarino, A. Bolloni, A. Lagana’,  M.L. Hernandez,

Dependence of calculated product rotational polarizations on the scattering angle for the O(1D) + HCl reaction,

J. Phys. Chem. (ISSN:0021-9606) 102, 10199-10203 (1998).

178 - A. Ceballos,  E. Garcia, A. Rodriguez,   A. Lagana’,

A quasiclassical trajectory study of the H2 +  H2 reaction,

Chem. Phys. Letters (ISSN:0009-2614) 305(3-4), 276-284 (1999).

 

179 – A. Lagana’,
Innovative computing and detailed properties of elementary reactions using time independent approaches,
Computer Physics Communications (ISSN:0010-4655) 116, 1-16 (1999).

180 -  F.  Huarte-Larranaga, X. Gimenez, M. Alberti, A. Aguilar, A. Lagana’, J.M. Alvarino,

The influence of initial energy on product vibrational distributions and isotopic mass effects in endoergic reactions: the Mg + HF case,

Phys. Chem. Chem. Phys. (ISSN:1463-9076) 1(6), 1133-1141 (1999).

181 - R. Baraglia, R. Ferrini, D. Laforenza,   A. Lagana’,

On the optimization of a pipeline model to integrate reduced dimensionality Schroedinger equation for distributed memory architectures,

The International Journal of high performance computing applications (ISSN:1094-3420) 13(1), 49-62 (1999).

182 - R. Baraglia, R. Ferrini, D. Laforenza, A. Lagana’,
An optimized task-farm model to integrate reduced dimensionality Schroedinger equations on distributed memory architectures,
Future Generation Computer Systems  
(ISSN:0167-739X) 15(4), 497-512 (1999).

183 - R. Baraglia, R. Ferrini, D. Laforenza, A. Lagana’,
Quantum reactive scattering calculations in “High performance cluster computing”, B. Rajkumar Ed. (Prentice Hall, 1999) Vol. 2, Chap. 28, 580-603.



184 – R. Baraglia, R. Ferrini, D. Laforenza, A. Lagana’,
Parallel approaches to numerically intensive applications using PVM,

Lecture Notes in Computer Science (ISSN:0302-9743) 1697, 364-371 (1999).

 

185 - Baraglia R., Laforenza D., Laganà A.

A Web-based Metacomputing Problem-Solving Environment for Complex Applications,

Lecture Notes Comp. Science 1971, 111-122 (2000)

 

186 - J.M. Alvarino, A. Rodriguez,  A Lagana’,   M.L. Hernandez,

Double well structure and microscopic branching in the O(1D) + HCl reaction,

Chem. Phys. Letters  (ISSN:0009-2614) 313, 299-306 (1999).

187 - M. Pessoa de Miranda, S. Crocchianti, A. Lagana’,

Attack and recoil angle dependence of the Li + HF → LiF + H reaction at J= 0,

J. Phys. Chem.  (ISSN:0022-3654) A 103, 10776-10782 (1999).

 

188 - A. LAGANA'; A. RIGANELLI,

Reaction and Molecular Dynamics G.G. BALINT-KURTI; G.D. BILLING; J. BOWMAN; A. BOLLONI; D.C. CLARY; C. COLETTI; S. CROCCHIANTI; A. GAMBA; M. GARAVELLI; E. GARCIA; O. GERVASI; X. GIMENEZ; M. GONZALEZ; M. HANKEL; M.L. HERNANDEZ; D.K. HOFFMAN; F. HUARTE; M. KEIL; D.J. KOURI; A. LAGANA'; U. MANTHE; J. MILLAN; G. OCHOA DE ASPURU; C. OLIVA; J. PALMA; G.A. PARKER; V. PIERMARINI; W. RADLOFF; C.M. REDONDO; A. RIGANELLI; H.H. RITZE; M.A. ROBB; R. SAYOS; G. SCHATZ; S. CHMATZ; D. TROYA; M. VANNESCHI; A.J.C. VARANDAS; Springer Verlag BERLIN (ISBN 3-540-41202-6) (2000)

 

189 - A. Lagana’, S. Crocchianti, A. Bolloni, V. Piermarini, R. Baraglia, R. Ferrini, D. Laforenza,
Computational granularity and parallel models to scale up reactive scattering calculations,

Computer Physics Communications 128/1-2, 295-315 (2000).

190 T. Martinez, M.L. Hernandez, J.M. Alvarino, A. Lagana’, F.J. Aoiz, M. Menendez,   E. Verdasco,

Quasiclassical trajectory simulation of the O(1D) + HCl → OH + Cl, ClO + H reactions on an improved potential energy surface,

Phys. Chem. Chem. Phys. (ISSN:1463-9076) 2, 589-597 (2000).

191 -  A. Lagana’, A. Bolloni, S. Crocchianti,

Quantum isotopic effects and reaction mechanisms: the Li + HF reaction,

Phys. Chem. Chem. Phys. (ISSN:1463-9076) 2, 535-540 (2000).

 

192 - A. Lagana’, A. Riganelli,

Computational reaction and molecular dynamics: from simple systems and rigorous methods to complex systems and approximate methods,

Lecture Notes in Chemistry (ISSN:0342-4901) 75, 1-12 (2000).

 

193 - A. Lagana’, A. Bolloni, S. Crocchianti, G.A. Parker,
On the effect of increasing the total angular momentum on Li + HF reactivity,
Chem. Phys. Letters  
(ISSN:0009-2614) 324, 466-474 (2000).

194 - V. Piermarini,  A. Lagana’, G.G.Balint-Kurti,  R.J. Allan,

Parallelism and granularity in time dependent approaches to reactive scattering calculations,

PDTPA 2000,  ISBN:1-892512-21-1.



195 - A. Bolloni, S. Crocchianti,   A. Lagana’,                                                             

Time independent 3D quantum reactive scattering on MIMD parallel computers,
Lecture Notes in Computer Science
(ISSN:0302-9743) 1908, 338-345 (2000).

196 - A. LAGANA'; BOLLONI A.; PIERMARINI A.; RIGANELLI A.; CROCCHIANTI S. Dynamics and kinetics of small reactions relevant to the modeling of atmospheric processes in

G. BARONE; P.J.H. BUILTJES; G. GIUNTA: Global and regional atmospheric modelling Istituto

Universitario Navale NAPOLI 27- 28 (2000)



197 - A. Ceballos, E. Garcia, A. Rodriguez,  A. Lagana’,

Quasiclassical kinetics of the H2 + H2 reaction and dissociation,
J. Phys. Chem.
(ISSN:0009-2614) A 105(10), 1797-1804  (2001).



198 - V. Piermarini, G. Balint-Kurti, S. K. Gray, G.F. Gogtas, M.L. Hernandez,  A. Lagana’,
Wave Packet Calculation of Cross Sections, Product State Distributions, and Branching Ratios for the O(1D)+ HCl reaction,

J. Phys. Chem. (ISSN:1089-5639) A 105(24), 5743-5750 (2001).

199 - V. Piermarini, A. Lagana’, G. Balint-Kurti,

State and orientation selected reactivity of O(1D)+ HCl  from wavepacket calculations,

Phys. Chem. Chem. Phys. (ISSN:1463-9076) 3, 4515-4521 (2001).

200 - A. Ceballos,  E. Garcia, A. Rodriguez, and A. Lagana’,

A trajectory study of the OH +  H2 reaction,

Chem. Phys. Letters  (ISSN:0009-2614) 333(6), 471-478 (2001).

 

201 - Rodriguez A., Garcia E., Lagana A. 2001. Theoretical rate coefficients for the OH

radicals with hydrogen and deuterium in LAY J.P.; BECKER K.H.; HAUTAL W.; RINDONE

B.; ZETSCH C: Atmospheric Diagnostic in Urban regions Eric Schmidt Verlag GmbH &amp;

Co, Berlino 219- 226

202 - A. Rodriguez, E. Garcia, J.M. Alvarino,  A. Lagana’,
Progress in validating the potential energy surface of the  OH +  H2 reaction: product vibrational distributions,
Chem. Phys. Letters 345(3-4), 219-227 (2001).


 

203 - Laganà A., Crocchianti S. 2001.

Li + HF: A CASE STUDY TO DEVELOP NOVEL COMPUTATIONAL TECHNOLOGIES FOR REACTIVE SCATTERING.

 JOURNAL OF PHYSICAL CHEMISTRY. (ISSN:1089-5639), 2361 - 2368 105(11);

 

204 - A. Rodriguez, E. Garcia, A. Lagana’,

Theoretical rate coefficients for the OH radicals with Hydrogen and Deuterium in “Atmospheric Diagnostic in Urban regions”, J.P. Lay, K.H. Becker, W. Hautal, B. Rindone, C. Zetzsch Eds. (Eric Schmidt Verlag GmbH & Co, Berlin, 2001), p. 219-226  ISBN 3 503 06070 7)

 

205 - A. Laganà; A. Riganelli 2001. Chimica e Informatica. Morlacchi Editore, PERUGIA, ISBN 88-87716-46-3


 

206 - A. Lagana’, S. Crocchianti,

Li + HF: a case study to develop novel computational technologies for reactive scattering,

J. Phys. Chem. (ISSN:1089-5639) A 105(11), 2361-2368  (2001).


207 – R. Baraglia, D. Laforenza, A. Lagana’,
A web-based metacomputing Problem-Solving Environment for complex applications,

Lecture Notes in Computer Science (ISSN:0302-9743) 1971, 111-122 (2001).

208 - V. Piermarini, L. Pacifici, S. Crocchianti,  A. Lagana’,

Parallel models for reactive scattering calculations,
Lecture Notes in Computer Science
2110, 194-203 (2001).

 

209 - V. Piermarini, L. Pacifici, S. Crocchianti, A. Lagana’, G. D'Agosto, S. Tasso,

Parallel methods in time dependent approaches to reactive scattering calculations,
Lecture Notes in Computer Science
(ISSN:0302-9743) 2073, 567 - 575 (2001).

 

210 – J.M. Alvarino, M.L. Hernandez, S. Fantacci, A. Lagana’, M. Rosi, A. Sgamellotti,

Ab initio calculation and quasiclassical dynamics study of the two lowest potential energy surfaces of the O(1D) + HBr reaction,

Int. J. Quantum Chem. (ISSN:0020-7608) 86(1), 79-89  (2002).

211 - A. Rodriguez, E. Garcia,  M.L. Hernandez,   A. Lagana’,

A LAGROBO strategy to fit potential energy surfaces: the OH + HCl reaction,

Chem. Phys. Letters (ISSN:0009-2614) 360, 304-312 (2002).

212 - V. Piermarini, L. Pacifici, S. Crocchianti, A. Lagana’,

Parallel approaches to the integration of the differential equations for reactive scattering,
Lecture Notes in Computer Science
(ISSN:0302-9743) 2331, 908-917 (2002).


213 - D. Bellucci, S. Tasso, A. Lagana’,

Fine grain parallelism for discrete variable approaches to wavepacket calculations,
Lecture Notes in Computer Science
(ISSN:0302-9743),2331, 918-925 (2002).

 

214 - A. Riganelli, M. Memelli, A. Lagana’,

A molecular dynamics study of the benzene-Ar2 complexes,
Lecture Notes in Computer Science
(ISSN:0302-9743) 2331, 926-931 (2002).


215 - O. Gervasi, A. Lagana’, M. Lobbiani,

Towards a grid based portal for an a priori molecular simulator of chemical reactivity,
Lecture Notes in Computer Science
(ISSN:0302-9743)2331, 956-965 (2002).


216 - A. Ceballos, E. Garcia, A. Rodriguez,  A. Lagana’,
Quasiclassical rate coefficients for the H2 + H2 reaction and dissociation,
J. Phys. Chem. Ref. Data
(ISSN:0047-2689) 31(2), 371-385  (2002).

217 - A. Ceballos, E. Garcia,  A. Lagana’,
Reaction and dissociation mechanism control: the H2 + H2 system,
Phys. Chem. Chem.  Phys.
(ISSN:1463-9076) 4, 5007-5013 (2002).

218 - V. Piermarini, S. Crocchianti,  A. Lagana’,
Calculated versus measured cross section: the Li + HF reaction,
J. Comp. Meth. Science Eng. (ISSN:1472-7978) 2, 361-368 (2002).

219 - O. Gervasi,  A. Lagana’,   F. Sportolari,
A prototype of a problem solving environment for an a priori molecular simulator on the grid,
J. Comp. Meth. Science Eng. (ISSN:1472-7978) 2, 377-384 (2002).

 

220 - S. Crocchianti,  A. Lagana’, L. Pacifici, V. Piermarini,

Parallel skeletons and computational grain in quantum reactive scattering calculations in “Parallel Computing: advances and current issues”, G.R. Joubert, A. Murli, F.J. Peters, M.V. Vanneschi (Imperial College Press, 2002) (ISSN:0167-8191) 91-100. DOI 10.1142/9781860949630_0012

221 - A. Lagana’, S. Crocchianti, N. Faginas Lago, L. Pacifici, G. Ferraro,
A non orthogonal coordinate approach to atom diatom parallel reactive scattering calculations,
Collection of Czechoslovak Chemical Communications  (ISSN:0010-0765) 68, 307-330 (2003).

222 - A. Rodriguez, E. Garcia,  M.L. Hernandez,   A. Lagana’,
Isotopic effects in the product vibrational distribution of the OH(OD) + HCl reaction,
Chem. Phys. Letters (ISSN:0009-2614) 371, 223-228 (2003).


223 - A. Rodriguez, E. Garcia, M.L. Hernandez,   A. Lagana’,
A LAGROBO multiproperty fit to four atom potential energy surfaces: the  OH + HCl case study,

J. Phys. Chem. A (ISSN:0009-2614) (ISSN:0302-9743),107(37), 7248-7257 (2003).

 

224 - L. Storchi, C. Manuali, O. Gervasi, G. Vitillaro, A. Lagana’, F. Tarantelli,

Linear Algebra computation benchmarks on a model Grid platform,
Lecture Notes in Computer Science
(ISSN:0302-9743) 2658, 297-306 (2003).


225 - A. Riganelli, O. Gervasi, A. Lagana’, M. Alberti,

A multiscale virtual reality approach to chemical experiments,
Lecture Notes in Computer Science
(ISSN:0302-9743) 2658, 324-330 (2003).



226 - D. Bellucci, S. Tasso, A. Lagana’,

Parallel models for a discrete variable wavepacket propagation,
Lecture Notes in Computer Science
(ISSN:0302-9743) 2658, 341-349 (2003).

227 - N. Faginas Lago, A. Lagana’,

Initial value semiclassical approaches to reactive transition probabilities,
Lecture Notes in Computer Science
(ISSN:0302-9743)2658, 357-365 (2003).

 

A. LAGANA'; A. RIGANELLI 2003. Virtual Reality, Web and Grid Technologies for elearning

in Chemistry. Morlacchi, PERUGIA, p.1- 86, Vol. 1,


 

228 - A. Lagana’, A. Riganelli,

E-learning guidelines from the Prometeus project in “Virtual Reality, Web and Grid Technologies for e-learning in Chemistry”, Morlacchi, 2003, p. 3-28 (ISBN 88-88778-41-1).

A. Lagana’, A. Riganelli 2003. E-learning guidelines from the Prometeus project Virtual

Reality, Web and Grid Technologies for e-learning in Chemistry Ed Morlacchi Perugia 3- 28


 

 

229 - J. Barek, A.K. Croft, A. Chuchalin, D. Kovala Demertzi, G. Dzido, P. Kubacek, P. Yates, M. Frankovicz, J. Froehlich, O. Gervasi, A. Lagana', M. Rui, R. Salzer, E. Varella, K. Wahala, R. Whewell,

GEMS: a Grid based e-learning approach to molecular sciences in “Virtual Reality, Web and Grid Technologies for e-learning in Chemistry”, Morlacchi, 2003, p. 29-61 (ISBN 88-88778-41-1).


 

 

230 - Antonio Lagana', Marina L. Gavrilova, Vipin Kumar, Youngsong Mun, C. J. Kenneth Tan,

Osvaldo Gervasi 2004 Computational Science and Its Applications Springer Verlag Berlin

Heidelberg Vol. 3043,


231 - Antonio Lagana', Marina L. Gavrilova, Vipin Kumar, Youngsong Mun, C. J. Kenneth Tan,

Osvaldo Gervasi 2004 Computational Science and Its Applications Springer Verlag

Berlin heidelberg Vol. 3044,


232 - Antonio Lagana', Marina L. Gavrilova, Vipin Kumar, Youngsong Mun, C. J. Kenneth Tan,

Osvaldo Gervasi 2004 Computational Science and Its Applications Springer Verlag Berlin

Heidelberg Vol. 3045,


233 - Antonio Lagana', Marina L. Gavrilova, Vipin Kumar, Youngsong Mun, C. J. Kenneth Tan,

Osvaldo Gervasi 2004 Computational Science and Its Applications Springer Verlag Berlin

Heidelberg Vol. 3046,

 

234 - N. Faginas Lago,  A. Lagana’, A. Riganelli,
Quantum versus semiclassical initial value representation probabilities for non reactive systems,
International Journal Quantum Chemistry
(ISSN:0020-7608) 96, 547-553 (2004).

235 - O. Gervasi, A. Riganelli, L. Pacifici,  A. Lagana’,

VMSLab-G: A Virtual Laboratory prototype for Molecular Science on the Grid,

Future generation Computer Systems, (ISSN:0167-739X) 20(5), 717-726 (2004).

236 - O. Gervasi,  A. Lagana’,

SIMBEX: a portal for the a priori simulation of crossed beam experiments,  

Future Generation Computer Systems, (ISSN:0167-739X)  20(5), 703-716 (2004).

237 - D. Skouteris,  A. Lagana’, G. Capecchi, H.J. Werner,
Wavepacket calculations for the Cl + H2 reaction,

International Journal Quantum Chemistry (ISSN:0020-7608)  96, 562-567 (2004).

 

238 - D. Skouteris,  L. Pacifici, A. Lagana’

Time dependent wavepacket calculations for the N(4S) + N2(1Σ+g) system on a LEPS surface: inelastic and reactive probabilities,

Mol. Phys. (ISSN:0026-8976) 102(21-22), 2237-2248 (2004).

239 - E. Garcia, C. Sanchez, M. Alberti, A. Lagana’,
Bond order potentials for a priori simulations of polyatomic reactions,
Lecture Notes in Computer Science (ISSN:1089-5639) 3044, 328-337 (2004).

240 - A. Lagana’, L. Pacifici, D. Skouteris,
A time dependent study of the nitrogen atom nitrogen  molecule reaction,
Lecture Notes in Computer Science  
(ISSN:0302-9743) 3044, 357-365 (2004).


241 - G. Pietraperzia, R. Chelli, A. Riganelli, M. Alberti, A. Lagana’,
Molecular mechanics and dynamics calculations to bridge molecular structure information and  spectroscopy measurements on complexes of aromatic compounds
Lecture Notes in Computer Science  
(ISSN:0302-9743) 3044, 374-382 (2004).


242 - A. Lagana’, S. Crocchianti, V. Piermarini,
Towards a full dimensional exact quantum calculation of the Li + HF reactive cross section, 

Lecture Notes in Computer Science  (ISSN:0302-9743), 3044, 422-431 (2004).


243 - S. Gregori, S. Tasso,  A. Lagana’,
Fine grain parallelization of a discrete variable wavepacket calculation using ASSIST-CL,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3044, 437-444 (2004).

 

244 - M.H. Alexander; Y.-R. Tzeng; D. Skouteris

DIFFERENTIAL CROSS SECTIONS FOR ABSTRACTION REACTIONS OF HALOGEN ATOMS WITH MOLECULAR HYDROGEN INCLUDING NONADIABATIC EFFECTS in A. LAGAN; G. LENDVAY: Theory of Chemical Reaction Dynamics, Nato Science Series, II. Mathematics, Physics and Chemistry 45- 65 145 (2004)


 

245 - A. RIGANELLI, O. GERVASI, A. LAGANA', J. FROEHLICH Virtual Chemical Laboratories and Their Management on the Web. In: Lecture Notes in Computer Science. SPRINGER,

HEIDELBERG: 905- 912, 3480, 14-17 May 2004. Assisi (Italy),


 


246 - O. Gervasi, A. Riganelli,  A. Lagana’,
Virtual reality applied to molecular sciences,
Lecture Notes in Computer Science  
(ISSN:0302-9743), 3044, 827-836 (2004).


247 - O. Gervasi,   A. Lagana’,
EoL: a web based distance assessment system,
Lecture Notes in Computer Science  
(ISSN:0302-9743) 3044, 854-862 (2004).


248 - A. Lagana’,

Towards a grid based universal molecular simulator in “Theory  of the Dynamics of Elementary Chemical Reactions”, A. Lagana’,  G. Lendvay Eds. (Kluwer, 2004) p. 363-380 (ISBN 1-4020-2005-6).



249 - M. Alberti, A. Castro, A. Lagana’, F. Pirani, M. Porrini,  D. Cappelletti,
Properties of an atom-bond additive representation
of the interaction for Benzene-Argon clusters,
Chem. Phys. Letters.
(ISSN:0009-2614) 392, 514-520 (2004).


250 -  E. Garcia,   C. Sanchez, A. Saracibar, A. Lagana’,
A multiproperty analysis of the OH + H2 (D2,HD)  potential energy surface,
J. Phys. Chem.
(ISSN:1089-5639), 8752-8759 (2004).


251 - A. Lagana’, , D. Bellucci, L. Pacifici,  

Parallelization strategies for quantum reactive scattering codes,
Future generation Computer Systems,  
(ISSN:0167-739X) 20(5), 829-840 (2004).


252 - D. Skouteris,  A. Lagana’, G. Capecchi, H.J. Werner,
Rotational and alignment effects in a wavepacket calculation for the Cl + H2 reaction,

Int. J. Quantum Chem. (ISSN:1463-9076) 99, 577-584 (2004).


253 - D. Skouteris,  A. Lagana’, G. Capecchi, H.J. Werner,
Rotational and alignment effects in multisurface wavepacket calculations for the Cl + H2 reaction,

Phys. Chem. Chem. Phys. (ISSN:1463-9076) 6(21), 5000-5006 (2004).

 

254 – D. Cappelletti, F. Pirani, A. Lagana,et al. Potential functionals for dynamic studies

of the ion-Benzene-Argon clusters. In: 24th International Symposium on Rarefied Gas

Dynamics. July 11-16, 2004. Porto Giardino Monopoli, Bari, Italy, (2004)


 

255 – Osvaldo Gervasi, Marina L. Gavrilova, Vipin Kumar, Antonio Lagana', Heow Pueh Lee,

Youngsong Mun, David Taniar, Chih Jeng Kenneth Tan, Computational Science and

Its Applications Springer Verlag Berlin Heidelberg (2005) Vol. 3480,


256 - Osvaldo Gervasi, Marina L. Gavrilova, Vipin Kumar, Antonio Lagana', Heow Pueh Lee,

Youngsong Mun, David Taniar, Chih Jeng Kenneth Tan Computational Science and

Its Applications Springer Verlag Berlin Heidelberg (2005) Vol. 3481,


257 - Osvaldo Gervasi, Marina L. Gavrilova, Vipin Kumar, Antonio Lagana', Heow Pueh Lee,

Youngsong Mun, David Taniar, Chih Jeng Kenneth Tan Computational Science and

Its Applications Springer Verlag Berlin Heidelberg (2005) Vol. 3482,


258 - Osvaldo Gervasi, Marina L. Gavrilova, Vipin Kumar, Antonio Lagana', Heow Pueh Lee,

Youngsong Mun, David Taniar, Chih Jeng Kenneth Tan, Computational Science and

Its Applications Springer Verlag Berlin Heidelberg (2005)Vol. 3483,


259 - E. Garcia, A. Saracibar, C. Sanchez, A. Lagana’,

A multiproperty analysis of the OH + H2(D2,HD) potential energy surface,

Chemical Physics (ISSN:0301-0104) 308, 201-210 (2005).


260 - M. Alberti, A. Castro, A. Lagana’, M. Moix Teixidor, F. Pirani, D. Cappelletti, G. Liuti, 

A molecular dynamics investigation of  K+-benzene-Arn system on a new potential,
J. Phys. Chem. A
(ISSN:1089-5639) 109, 2906-2911 (2005).

 

A. Laganà, N. Faginas Lago, 2005. Thermal rate coefficients for the N + N2 reaction:

Quantum and Semiclassical calculations. S. Sen, D. Sokolovski, J. N. L. Connor, UK,


 

261 – O. Gervasi, R. Catanzani, A. Riganelli, A. Lagana'. Integrating Learning and

Assessment using the Semantic Web. LECTURE NOTES IN COMPUTER SCIENCE (ISSN:

0302-9743), 921 - 927 3480 (2005);

 

262 - A. Riganelli, O. Gervasi, A. Lagana’, J. Froehlich,
Virtual chemical laboratory and their management on the web,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3482, 905-913 (2005).


263 -  A. Lagana’, A. Riganelli, O. Gervasi, P. Yates, K. Wahala, R. Salzer,  E. Varella, J. Froehlich,
ELCHEM: a metalaboratory to develop Grid e-learning technologies and  services for chemistry,

Lecture Notes in Computer Science (ISSN:0302-9743) 3482, 938-946  (2005).

 

264 - A. Costantini, A. Lagana’, F. Pirani, A. Maris, W. Caminati,
Ab initio and empirical atom bond formulation of the interaction of the Dimethylether-Ar system,

Lecture Notes in Computer Science (ISSN:0302-9743) 3482, 1046-1053 (2005).

 

265 - N. Faginas Lago, A. Lagana’, E. Garcia, X. Gimenez,
Thermal rate coefficients for the N + N2 reaction: Quasiclassical,  semiclassical and quantum calculations,

Lecture Notes in Computer Science, (ISSN:0302-9743) 3482, 1083-1092 (2005).

 

266 - L. Arteconi, A. Lagana’,
A molecular dynamics study of ion permeability through molecular pores,

Lecture Notes in Computer Science (ISSN:0302-9743) 3482, 1093-1100 (2005).


267 - O. Gervasi, A. Riganelli,  A. Lagana’,
A learning management system based on virtual reality and semantic web techniques in
Chemistry studies in the European higher education area,
R. Salzer, T. Mitchell, H. Muller-Solger Eds, Gesellschaft Deutscher Chemiker (2005) p. 105.



268 - O. Gervasi, C. Dittamo, A. Lagana’,
A Grid Molecular Simulator for e.science,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3470, 16-22 (2005).

 

269 - A. LAGANA; A. RIGANELLI; S. CROCCHIANTI 2005. NOTE DI INFORMATICA. Morlacchi, PERUGIA, ISBN 88-89422-42-4


 

270 – N. Faginas Lago, A. Lagana’

Thermal rate coefficients for the N + N2 reaction: quantum and semiclassical calculations

In Semiclassical and other methods for understanding molecular collisions and chemical reactions, CCP6 150-153 (2005)

 

 

M. Alberti, A. Aguilar, J. Lucas, A. Lagana, F. Pirani, D. Cappelletti, C. Coletti, N. Re,

Semiempirical versus ab initio intermolecular interactions and dynamics of

heteroclusters containing benzene and alkaline ions. In: MOLEC XVI, European

Conference on Dynamics of Molecular Systems. 11--15 Settembre (2006). Levico terme

(Trento, Italy),


 

Antonio Laganà, EChemTest: The Assessment of Chemistry Knowledge, Nachrichten aus der Chemie, 54, 12, 1272-1272 (2006), WileyVCH Verlag GmbH & Co. KGaA

 

271 - Marina Gavrilova, Osvaldo Gervasi, Vipin Kumar, C. J.Kenneth Tan, David Taniar, Antonio

Lagana', Youngsong Mun, Hyunseung Choo Computational Science and Its

Applications Springer Verlag Berlin Heidelberg (2006) Vol. 3984,


272 - Marina Gavrilova, Osvaldo Gervasi, Vipin Kumar, C. J.Kenneth Tan, David Taniar, Antonio

Lagana', Youngsong Mun, Hyunseung Choo Computational Science and Its

Applications Springer Verlag Berlin Heidelberg (2006) Vol. 3983,


273 - Marina Gavrilova, Osvaldo Gervasi, Vipin Kumar, C. J.Kenneth Tan, David Taniar, Antonio

Lagana', Youngsong Mun, Hyunseung Choo Computational Science and Its

Applications Springer Verlag Berlin Heidelberg (2006) Vol. 3982,


274 - Marina Gavrilova, Osvaldo Gervasi, Vipin Kumar, C. J.Kenneth Tan, David Taniar, Antonio

Lagana', Youngsong Mun, Hyunseung Choo Computational Science and Its

Applications Springer Verlag Berlin Heidelberg (2006)Vol. 3981,


275 - Marina Gavrilova, Osvaldo Gervasi, Vipin Kumar, C. J.Kenneth Tan, David Taniar, Antonio

Lagana', Youngsong Mun, Hyunseung Choo Computational Science and Its

Applications. Springer Verlag Berlin Heidelberg (2006) Vol. 3980,


276 - M. Alberti, A. Castro, A. Lagana’, M. Moix, F. Pirani, D. Cappelletti,

Steric and energetic properties of the Cl--C6H6-Arn heterocluster,
Eur.
Phys.  J. D (ISSN:1434-6060) 38, 185-191 (2006).


277 -  E. Garcia,  A. Saracibar, A. Rodriguez, A. Lagana’, G. Lendvay,

Calculated versus measured product distributions of  the OH + D2 reaction,
Mol. Phys.
(ISSN:0026-8976) 104(5-7), 839-846 (2006).


278 - E. Garcia, C. Sanchez, A. Rodriguez, A. Lagana’,
A MEP-MPE potential energy surface for the Cl + CH4 reaction,
Int. J. Quantum Chem. 106, 623-630 (2006).


279 - D. Skouteris,  A. Lagana’,
Quantum Mechanical Study of the Correlation of Attack and Recoil Angles for the Cl + H2 Reaction Using the Stereodirected and Discrete Variable Representation on Two Potential Energy Surfaces,
J. Phys. Chem. A 110, 5829-5294 (2006).


280 - O. Gervasi, S. Tasso, A. Lagana’,
Immersive Molecular Virtual Reality  based on X3D and Web services,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3980, 212-221 (2006).


281 - A. Lagana’, A. Riganelli, O. Gervasi,
On the structuring of the computational chemistry virtual organization COMPCHEM,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3980, 665-674 (2006).

 

282 -  L. Storchi, F. Tarantelli, A. Lagana’,
Computing Molecular energy surfaces on the grid,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3980, 675-683 (2006).


283 - L. Arteconi,  A. Lagana’, L. Pacifici,
A web based application to fit potential energy functionals to ab initio values,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3980, 694-700 (2006).


284 - M. Alberti,  A. Lagana’, F. Pirani, M. Porrini, D. Cappelletti,
Atom-bond additive potentials for benzene-rare gas clusters,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3980, 721-730 (2006).


285 - A. Costantini,  A. Lagana’, F. Pirani,
Parallel calculations of propane bulk properties,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3980, 738-743 (2006).


286 - D. Skouteris,  A. Lagana’,
Study of the passage of an H+ ion along a carbon nanotube using quantum wavepacket dynamics,
Lecture Notes in Computer Science
(ISSN:0302-9743) 3980, 757-762 (2006).


287 - N. Faginas Lago, A. Lagana’,
A Semiclassical initial value representation approach to N + N2 rate coefficients,
Lecture Series in Computer and Computational Science 7A, 297-300 (2006).


288 - O. Gervasi, S. Crocchianti, L. Pacifici, D. Skouteris, A. Lagana’,
Towards the Grid design of the dynamics engine of a molecular simulator,
Lecture Series in Computer and Computational Science 7, 1425-1428 (2006).

 

289 - M. Alberti, L. Pacifici, A. Lagana’, A. Aguilar,
A molecular dynamics study of the isomerization of the Ar solvated (benzene)2-K+  heteroclusters,
Chem. Phys.
(ISSN:0301-0104) 327, 105-111 (2006).

 

290 - M. Alberti, A. Aguilar, J. M Lucas, D. Cappelletti, A. Lagana’, F. Pirani,
Dynamics of Rb+-benzene and Rb+-benzene-Arn (n=3) clusters,
Chem. Phys. 328, 221-228 (2006).


291 - A. Lagana’, N. Faginas Lago, R. Gargano, P.R.P. Barreto,
On the semiclassical  initial value calculation of thermal rate coefficients for the N + N2 reaction,
J. Chem.
Phys. 125, 114311-114317 (2006).

 

292 - M. Alberti, A. Aguilar, J. M Lucas, A. Lagana’, F. Pirani,
From Ar clustering dynamics to Ar solvation for Na+-benzene,
J. Phys. Chem. A.  111, 1780-1787 (2007).

 

293 - E. Garcia, A. Saracibar, L. Zuazo, A. Lagana’,

A detailed trajectory study of the  OH + CO → H + CO2 reaction,

Chem.   Phys.   332(2-3), 162-175 (2007).

 

294 - D. Skouteris,  S. Crocchianti, A. Lagana’,
Quantum Mechanical Study of the Correlation of Attack and Recoil Angles for the Li + HF reaction: Stereodirected versus Discrete Variable Representations,
Chem. Phys. Letters 440, 1-6 (2007).

 

295 – A. Costantini, A. Lagana’, L. Pacifici and O. Gervasi

An alternative distribution model for the molecular dynamics study of liquid propane on a grid platform

IEEE ICCSA 2007,  433-440; ISBN 0-7695-2945-3

 

296 – M. Porrini, A. Lagana’

A Molecular Dynamics study of Zirconium phosphate membranes

Lecture Notes in Computer Science 4075, 295-304 (2007)


297 - D. Skouteris, O. Gervasi, A. Lagana’,
Quantum dynamics of H atom transmission across carbon nanotubes,

Theor. Chem. Accounts 118(1), 47-52 (2007).

 

298 – L. Pacifici, L. Arteconi, A. Lagana’

Fitting: a portal for chemical reactions

Lecture Notes in Computer Science 4487, 358-365 (2007)

 

299 - E. Garcia,  A. Saracibar, A. Lagana’, D. Skouteris,
The shape of the potential energy surface and the state
to state properties of the N + N2 reaction, 

J. Phys. Chem. A 111, 10362-10368 (2007)

300 – A. Costantini, A. Lagana’,

A simulation of the behaviour of propane bulks on a grid platform

Computational methods and experiments in materials characterization III, A.A. Mammoli and C.A. Brebbia Eds., WIT Press, Southampton (2007) p. 373-382

 

301 – N. Faginas Lago, A. Lagana’, F. Huarte Larranaga,

Quantum vs Semiclassical Dynamics Approaches from Highly Symmetric to Asymmetric Reactions

IEEE ICCSA 1,  441-443 (2007); ISBN 0-7695-2945-3

 

302 – N. Faginas Lago, M. Paolantoni, A. Lagana’, and M. Alberti,

Structural order in water: comparison between the spectral analysis of Raman data and molecular dynamics results

AIP Lecture Series in Computer and Computational Science 963, 651-654 (2007); DOI:10:1063/1

 

303 - D. Skouteris, S. Crocchianti, A. Laganà,

Correlation of attack and recoil angles for the Li + HF reaction: An exact quantum mechanical study at low and high total angular momentum,

Chem. Phys. 349 (1-3) 170-180 (2008), ISSN: 0021-9606, doi: 10.1016/j.chemphys.2008.02.037

 

304 – E. Garcia,  A. Saracibar, S. Gomez-Carrasco, A. Lagana’,
Modeling the global potential energy surface of the N + N2 reaction from ab initio data, 

Phys. Chem. Chem. Phys. 10, 2552-2558 (2008)

305 – A. Saracibar, C. Sanchez,  E. Garcia,  A. Lagana’, D. Skouteris
Grid computing in time dependent quantum reactive scattering dynamics, 

Lecture Notes in Computer Science 5072, 1065-1080 (2008)    

306 - M. Alberti, A. Aguilar, M. Bartolomei, D. Cappelletti, A. Lagana’, J.M. Lucas, F. Pirani,

Small water clusters: the case of rare gas water, alkali ion-water and water dimers

Lecture Notes in Computer Science 5072, 1026-1035 (2008)

307 – A. Costantini, A. Laganà

Investigation of propane and methane bulk properties structure using two different force fields

Lecture Notes in Computer Science 5072, 1052-1064 (2008)

 

308 – D. Skouteris, A. Costantini, A. Laganà, G. Sipos, A. Balasko, P. Kacsuk,

Implementation of the ABC quantum mechanical reactive scattering program on the EGEE grid platform

Lecture Notes in Computer Science 5072, 1108-1121 (2008)

 

309 – S. Rampino, D. Skouteris, A. Laganà, E. Garcia

A comparison of the isotope effect for the N + N2 reaction calculated on two potential energy surfaces

Lecture Notes in Computer Science 5072, 1081-1093 (2008). DOI: 10.1007/978-3-540-69839-5\82

 

310 - A. Laganà, N. Faginas Lago, S. Rampino, F. Huarte-Larranaga, E. Garcia,

Thermal rate coefficients in collinear versus bent transition state reactions: the N+N2 case study,

Physica Scripta 78 (5), 58116-58125 (2008). DOI: 10.1088/0031-8949/78/05/058116

 

311 – N. Faginas Lago, F. Huarte Larranaga, A. Laganà

Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N + N2

Chem. Phys. Letters 464, 249-255 (2008)

 

312 - M. Alberti, A. Aguilar, M. Bartolomei, D. Cappelletti, A. Lagana’, J.M. Lucas, F. Pirani,

A study to improve the van der Waals component of the interaction in water clusters

Physica Scripta, 78 (5), 58108-58115 (2008)

 

 

313 - M. Alberti, A. Aguilar, D. Cappelletti, A. Lagana’, F. Pirani

On the development of an effective model potential to describe water interaction: in neutral and ionic clusters

International Journal of Mass Spectrometry 280, 50-56 (2008)

 

314 – O. Gervasi, C. Manuali, A. Lagana’, A. Costantini,

On the structuring of a molecular simulator as a grid service,

in Chemistry and Material science applications on Grid infrastructures"

ICTP Lecture Notes 24, 63-82  (2009) ISBN 92-95003-42-X

 

315 A. Costantini, N. Faginas Lago, A. Lagana’, andF. Huarte Larranaga

A Grid Implementation of Direct Semiclassical Calculations of RateCoecients,

Lecture Notes in Comp. Science, 5593,  93 – 103 (2009)

 

316 A. Costantini, N. Faginas Lago, A. Lagana’, andF. Huarte Larranaga

A Grid Implementation of MCTDH RateCoefficients,

Lecture Notes in Comp. Science 5593,104 – 114 (2009)

 

317 – A. Lagana’, S. Crocchianti, and A. Costantini,

A Grid Implementation of Chimere: Ozone Production in CentralItaly

Lecture Notes in Comp. Science, 5593, 115 – 129 (2009)

 

318 - A. Laganà, S. Crocchianti, N. Faginas Lago, A. Riganelli, C. Manuali, S. Schanze, From Computer Assisted to Grid Empowered Teaching and Learning Activities in Higher Chemistry Education in Innovative Methods in Teaching and Learning Chemistry in Higher Education, I. Eilks and B. Byers Eds, RSC Publishing (2009) p. 153-190 ; ISBN 978-1-84755-958-6

 

319 – D. Skouteris, O. Gervasi, A. Laganà,

Quantum mechanical studies using cylindrical coordinates. The nanotube case study

Computer Physics Communications 180 (3), 459-465 (2009)

 

320 -  S. Rampino, D. Skouteris, A. Laganà, E. Garcia, A. Saracibar,

A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces,

Phys. Chem. Chem. Phys. 11, 1752-1757 (2009), DOI: 10.1039/b818902a

 

321 - A. Maris, P. Ottaviani, S. Melandri, W. Caminati, A. Costantini, A. Laganà and F. Pirani

Apparent conflicting indications on the conformation of dimethylether-argon from the rotational spectra of the d6 and 13C species”,

J. Mol. Spectrosc., 257, 29-33 (2009).

 

322 - M. Paolantoni, N. Faginas Lago, M. Alberti, A. Laganà

Tetrahedral ordering in water: Raman profiles and their temperature dependence

J. Phys. Chem. A 113, 15100-15105 (2009). DOI: 10.1021/jp9052083

 

323 -  S. Rampino, D. Skouteris, A. Laganà

The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients

Theoretical Chemistry Accounts 123, 249-256 (2009). DOI: 10.1007/s00214-009-0524-1; 3.70 IF

 

 324 - S. Rampino, D. Skouteris, A. Lagana’,

Microscopic branching processes: The O + O2 reaction and its relaxed potential representations

International Journal of Quantum Chemistry, 110, 358-367 (2010)

DOI: 10.1002/qua.22199

 

 Freire, E., Simon, A., Lopez, J., Fernandez, C., Diez, R., Diaz, S., Manuali, C., Lagan\`a, A.: Application Domain Accounting for EGI, 5th EGEE User Forum, Uppsala (SW), April 12-15 (2010); http://egee-uf5.eu-egee.org/.

 

 325 - E. Garcia, C. Sanchez, A. Saracibar, A. Lagana’, D. Skouteris,

A detailed comparison of centrifugal sudden J-shift estimates of the reactive properties of the N + N2 reaction Physical Chemistry Chemical Physics  11, 11456-11462 (2009). DOI 10.1039/b915409d

 

326 -  L. Barcherini, F. Scardazza, D. Cappelletti, B. Moroni, A. Costantini, S. Crocchianti, A. Lagana’, M. Vecchiocattivi, M. Angelucci.

Un approccio analitico e modellistico integrato nella caratterizzazione chimica delle polveri fini in contesti ubani ad  industrializzazione pesante e non: un confronto  tra Terni e Perugia.

La Chimica e l’Industria 2, 92-99 (2009), ISSN: 0009-4315

 

327 -  A. Costantini,  D. Skouteris, O. Gervasi, A. Lagana’,

On the Grid Implementation of a Quantum Reactive Scattering Program,

in Chemistry and Material science applications on Grid infrastructures"

ICTP Lecture Notes 24, 145-162  (2009) ISBN 92-95003-42-X

 

328 - A. Laganà, O. Gervasi

 A Priori Molecular Virtual Reality on EGEE Grid,

International Journal of Quantum Chemistry,110, 446-453  (2009)

 

329 – E. Garcia, A. Saracibar, C. Sanchez, A. Lagana‘

Effect of the Total Angular Momentum  on the Dynamics of the H2 + H2 System

J. Phys. Chem. A  113, 14312- 14320 (2009)

 

330 - S. Rampino, A. Monari, S. Evangelisti, E. Rossi, K. Ruud, A. Lagana’

A priori modeling of chemical reactions on agrid-based virtual laboratory

Cracow 09 Grid Workshop, 164-171 (2010) ISBN978-83-61433-01-09

 

331 - C. Manuali, A. Lagana’

A new collaborative Grid framework for SSCs

Cracow 09 Grid Workshop, 188-195 (2010) ISBN978-83-61433-01-09

 

332 – A. Costantini, O. Gervasi, A. Lagana’

Molecular distributed computing on the grid: Quantum reactive scattering and visualization tools

Cracow 09 Grid Workshop, 196-203 (2010) ISBN978-83-61433-01-09

 

333 - S. Rampino, E. Garcia, F. Pirani, and A. Lagana’

Accurate quantum dynamics on Grid platforms: some effects of long range interactions on the reactivity of N + N2

Lecture Notes Computer Science 6019, 1-12 (2010)

 

334 - A. Costantini,  E. Gutierrez, J. Lopez Cacheiro, A. Rodrıguez, O. Gervasiand A. Lagana’

Porting of GROMACS package into the Grid Environment: testing of a new distribution

strategy

Lecture Notes Computer Science 6019, 41-52 (2010)

 

335 - A. Lagana, A. Polimeno ,

Forewords,

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY  110  (2)  277-277   (2010) DOI: 10.1002/qua.22378   

 

336 - C. Manuali, S. Rampino, A. Lagana’

GRIF: A Grid Framework for a Web Service Approach to Reactive Scattering,

Comp. Phys. Comm. 181, 1179-1185 (2010)

 

337 - A. Costantini, O. Gervasi, C. Manuali, N. Faginas Lago, S. Rampino, A. Laganà: COMPCHEM: progress towards GEMS a Grid Empowered Molecular Simulator and beyond, Journal of Grid Computing, 8(4), 571-586 (2010)

 

338 - L. Rocchigiani, G. Bellachioma, G. Ciancaleoni, S. Crocchianti,  A. Lagana’, C. Zuccaccia, D. Zuccaccia, A. Macchioni

Anion-dependent tendency of bis(long-chain) quaternary ammonium salts to form ion quadruples and higher aggregates in benzene

ChemPhysChem   11, 3243 – 3254  (2010) DOI: 10.1002/cphc.201000530

 

339 - S. Rampino, F. Pirani, A. Lagana’, E. Garcia,

A study of the impact of long range interactions on the N + N2 reactivity using GEMS

Int. J. Web and Grid Services 6, 196-212 (2010) DOi: 10.1504/IJWGS.2010.033792

 

340 - A. Costantini,  E. Gutierrez, J. Lopez Cacheiro, A. Rodriguez, O. Gervasiand A. Lagana’

On the extension of the Grid Empowered Molecular Science simulator: MD and

visualization tools

Int. J. Web and Grid Services 6(2), 141-159 (2010)

 

341 -  S. Rampino, A. Lagana’,  G. Ferraro, K. Lawley,

Time dependent quantum scattering using nonorhogonal coordinates –  

Parallel approach to the collinear A + BC ® AB + C reaction

Science and Supercomputing in Europe – research highlights 2009, 23  (2010) ISBN: 978-88-86037-23-5

 

342 - D. Skouteris, O. Gervasi, A. Lagana'

Non-Born-Oppenheimer MCTDH calculations on the confined H2+ molecular ion
Chem. Phys. Letters 500 (1-3), 144-148 (2010)DOI 10.1016/j.cplett.2010.09.070

 

343 - S. Rampino, I. Burghardt, A. Lagana’, 

Bond Order Uniform grids for quantum reactive scattering: diatomic eigenvalue problems for collinear H2 + H2

Science and supercomputing in Europe – research highlights 2010, CINECA

 

344 - A. Lagana’, N. Balucani, S. Crocchianti, P. Casavecchia, E. Garcia, A. Saracibar

An extension of the molecular simulator GEMS to calculate the signal of crossed beam experiments

Lecture Notes Computer Science  6784, 453-465 (2011)

 

345 - S. Tasso, S. Pallottelli, R. Bastianini, A. Lagana’,

Federation of distributed and collaborative Repositories and its application on Science Learning objects

Lecture Notes Computer Science  6784, 466-478 (2011)

 

346 - R. Baraglia, M. Bravi, G. Capannini, A. Lagana’, E. Zambonini

A Parallel code for time independent quantum reactive scattering on CPU-GPU platform

Lecture Notes Computer Science 6784, 412-427 (2011)

 

347 - L. Pacifici, D. Nalli, D. Skouteris, A. Lagana’

Time dependent quantum reactive scattering on GPU

Lecture Notes Computer Science 6784, 428-441 (2011)

 

348 - C. Manuali, A.  Lagana’

A Grid Credit System Empowering Virtual Research Communities Sustainability

Lecture Notes Computer Science, 6784, 397-411 (2011)

 

349 - D. Skouteris, A.  Lagana’

Potential decomposition in the multiconfiguration time-dependent Hartree study of the confined H atom

Lecture Notes Computer Science, 6784, 442-452 (2011)

 

350 - C. Costantini, O. Gervasi, A. Lagana’

A fault tolerant workflow for CPU demanding calculations

Lecture Notes Computer Science  6784, 387-396 (2011)

 

 

351 - E. Garcia, A. Saracibar, A. Lagana’,

On the anomaly of the quasiclassical product distributions of the OH + CO → H + CO2 reaction,

Theor. Chem.   Accounts.   128 (4-6), 727-734 (2011) DOI 10.1007/s00214-010-0787-6.315 316

 

352 - C. Manuali, A. Lagana’

GRIF: A New Collaborative Framework for a Web Service Approach to Grid Empowered Calculations

Future Generation of Computer Systems, 27(3), 315-318 (2011) DOI 10.1016/j.future.2010.08.006

 

353 - M. Albertí, N. Faginas Lago, A. Laganà and F. Pirani,

A portable intermolecular potential for molecular dynamics studies of NMA–NMA and NMA–H2O aggregates,

Phys. Chem. Chem. Phys., 13, 8422-8432 (2011), DOI: 10.1039/C0CP01763A, Paper

 

354 - C. Manuali, N. Faginas Lago,  A. Lagana’

GriF: Empowering Scientific Calculations on the Grid in

International Workshop on Science Gateways,  R. Barbera, G. Andronico and G. La Rocca (IWSG 2010),  Consorzio COMETA, Catania (IT), ISBN 978-88-95892-03-0, 13-18

 

355 - S. Rampino, A. Lagana’, 

Bond Order Uniform grids for quantum reactive scattering

International Journal of Quantum Chemistry 112(7), 1818–1828 (2012), DOI: 10.1002/qua.23058

 

356 - D. Skouteris, A.  Lagana’

Electronuclear MCTDH calculations on the confined H atom with mobile electron and nucleus

Int. J. Quantum Chemistry 113, 1333 – 13338 (2013) DOI 10.1002/qua.24295

(impact factor: 1.36). 01/2012; DOI:DOI 10.1002/qua.24295

 

357 - M. Albertí, A.Costantini, A.Laganá, F.Pirani,

Are micelles needed to form methane hydrates in sodium dodecyl sulfate solutions? 

J. Phys. Chem. B, 116 (14), 4220–4227 (2012); DOI: 10.1021/jp301124z; 3.70 IF

 

358 - A. Costantini, M. Albertì, F. Pirani, A. Laganà,

A Molecular Dynamics Study of Sodium Dodecyl Sulfate-Methane System in Water Using
the Improved Lennard Jones formulation,

Int J. Quantum Chem., 112 (7), 1810–1817 (2012) ;(ISSN:0020-7608), DOI: 10.1002/qua.23060

 

359 - S. Rampino, N. Faginas Lago, A. Laganà, F. Huarte-Larrañaga,

An extension of the Grid empowered Molecular Simulator GEMS to quantum reactive scattering

J. Comput. Chem. 33, 708–714 (2012). DOI: 10.1002/jcc.22878; 4.58 IF

 

360 - Ernesto Garcia, Antonio Lagana`, Dimitris Skouteris

An innovative computational comparison of exact and centrifugal sudden

quantum properties of the N + N2 reaction

Phys. Chem. Chem. Phys., 14, 1589–1595 (2012); DOI: 10.1039/C2CP22922F; 3.57 IF

 

 

361 - S. Rampino, A. Monari, S. Evangelisti, E. Rossi,  A. Lagana’

A priori modeling of chemical reactions on computational grid platforms: workflows and data models,

Chemical Physics 398, 192-198 (2012), DOI 10.1016/j.chemphys.2011.04.028; 3.33 IF

 

362 - M. Bartolomei, F. Pirani, A. Lagana’, A. Lombardi,

A full dimensional Grid empowered simulation of the CO2 + CO2 processes

J. Comp. Chem. (ISSN:0192-8651), 33, 1806–1819 (2012); 4.58 IF

 

 

363 - A. Lagana’, E. Garcia , A. Paladini, P. Casavecchia, N. Balucani,

The last mile of molecular reaction dynamics virtual experiments: the case of the OH (N=1-10) + CO (j=0-3) -> H + CO2 reaction

Faraday Discussion of Chem. Soc. 157, 415 - 436 (2012); doi: 10.1039/c2fd20046e; 5.00 IF

 

364 - A. Costantini, R. Murri, S. Maffioletti, A. Lagana’

A Grid execution model for Computational Chemistry Applications using the GC3Pie framework and the AppPot VM environment

Lecture Notes Computer Science 7333, 401-416 (2012)

 

365 - S. Tasso, S. Pallottelli, M. Ferroni, R. Bastianini, A. Lagana’,

Taxonomy management in a Federation of Distributed Repositories: a chemistry use case

Lecture Notes Computer Science 7333, 358-370 (2012)

 

366 - A. Lombardi,  N. Faginas Lago, A. Lagana’, F. Pirani, S. Falcinelli

A bond-bond portable approach to intermolecular interactions: in from gas condensed phase to simulations for N-methylacetamide and carbon dioxide

Lecture Notes Computer Science 7333, 387-400 (2012)

 

367 - L. Pacifici, D. Nalli. A. Lagana’

Quantum reactive scattering calculations on GPU

Lecture Notes Computer Science 7333, 292-303 (2012)

 

368 - C. Manuali, A. Costantini, A. Lagana’, M. Cecchi, A. Ghiselli, M. Carpene’, E. Rossi

Efficient Workload Distribution bridging HTC and HPC in Scientific Computing

Lecture Notes Computer Science 7333, 345-357 (2012)

 

369 - M. Verdicchio, L. Pacifici, A. Laganà,

Grid Enabled High Level Ab Initio Electronic Structure Calculations for the N2+N2 Exchange Reaction

Lecture Notes Computer Science 7333, 371-386 (2012)

 

370 - A. Laganà, S. Crocchianti, G. Tentella, A. Costantini

The MPI structure of Chimere

Lecture Notes Computer Science 7333, 417-431 (2012)

 

371 - E. Garcia, F.J. Aoiz, A. Lagana’

A classical versus quantum mechanics study of the OH + CO -> CO2 + H reaction  

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 131, No. 8. (1 August 2012), pp. 1-11, doi:10.1007/s00214-012-1262-3

 

372 - A. Laganà, The EOS start-up company, Virt&l-Comm.1.2012.9.

 

373 - A. Laganà, C. Manuali, A. Costantini, E. Rossi, M. Carpenè, A. Ghiselli, M. Cecchi, HIPEG: a project for a High Performance Grid bridging HTC and HPC in scientific computing, https://www3.compchem.unipg.it/ojs/index.php/ojs/article/view/8

 

374 - A. Laganà, C. Manuali, S. Rampino, A. Costantini, E. Rossi, M. Carpené, A. Ghiselli, M. Cecchi: High Performance Grid Computing: getting HPC and HTC all together, EGI Community Forum 2012 / EMI Second Technical Conference, Leibnitz Supercomputing Centre (LRZ), Munich (DE), 26-30 March 2012, Track Coordination and Communication, 144 (2012)

 

375 - D. Skouteris, A. Lagana’, F. Pirani,

Quantum mechanical study of the N + O -> NO+ + e- associative ionisation

Chemical Physics Letters 557 (2013) 43–48

 

376 - A. Laganà, E. Rossi, S. Evangelisti, Cooperative modeling and design of the computing grid: data, flux and knowledge interoperability, J. Mol. Modeling, 19 (10), 4215-4221 (2013),  DOI 10.1007/s00894-013-1844-6; 1.80 IF  

 

 

377 -  D Skouteris,  A. Laganà, MCTDH calculations on the rigid OH radical moving along a (10,0) carbon nanotube,  Chemical Physics Letters, Volume 575,  18–22 (2013)

 

378 - Leonardo Pacifici, Danilo Nalli, Antonio Laganà: Quantum reactive scattering on innovative computing platforms. Computer Physics Communications 184(5): 1372-1380 (2013)

 

379 - Leonardo Pacifici, Marco Verdicchio, Antonio Laganà: Multi Reference versus Coupled Cluster ab Initio Calculations for the N2 + N2 Reaction Channels. ICCSA (1) 2013: 31-46

380- Lombardi, A., Laganà, A., Pirani, F., Palazzetti, F., Faginas-Lago, N. Carbon oxides in gas flows and earth and planetary atmospheres: State-to-state simulations of energy transfer and dissociation reactions (2013) Lecture Notes in Computer Science 7972 (2), pp. 17-31. 

 

381 Faginas-Lago, N., Albertí, M., Laganà, A., Lombardi, A. Water (H2O)m or benzene (C6H6) n aggregates to solvate the K + ?(2013) Lecture Notes in Computer Science 7971 (1), pp. 1-15. 


382- E.Rossi, S. Evangelisti, A. Laganà, A. Monari, S. Rampino, M. Verdicchio, C. Angeli, K. Baldridge, G.L. Bendazzoli, S. Borini, R. Cimiraglia, P. Kallay, H.P. Luethi, K. Ruud, J. Sanchez-Marin, A. Scemama, P. Szalay, A. Tajti, Code Interoperability and standard Data Format in Quantum Chemistry and Dynamics: the Q5/D5cost Data Model, Journal of Computational Chemistry  35(8): 611-621 (2014); DOI: 10.1002/jcc.23492

 

383 -  A. Laganà, A. Lombardi, F. Pirani,  P. Gamallo, R. Sayos, I. Armenise, M. Cacciatore, F. Esposito, F. Rutigliano, Molecular Physics of Elementary Processes Relevant to: atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

The Open Plasma Physics Journal, 2014, 7, 48

 

384 - Alexander Kurnosov, Mario Cacciatore, Antonio Laganà, Fernando Pirani, Massimiliano Bartolomei, Ernesto Garcia, The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2–N2 collisions DOI: 10.1002/jcc.23545 Journal of Computational Chemistry, Volume 35, Issue 9, pages 722–736, 5 April 2014.


385 N. Faginas-Lago, M. Albertì, A. Lombardi, L. Pacifici, A. Laganà, A. Costantini, The molecular stirrer catalytic effect in methane ice formation, Lecture Notes in Computer Science 585-600 (2014)

386 - Laganà A., Manuali C. and Costantini A. (2013) Grid Computing in Computational Chemistry. In: Reedijk, J. (Ed.) Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Waltham, MA: Elsevier. 30-Jun-14 doi:[Doi] 10.1016/B978-0-12-409547-2.10933-3.

 

387 - A. Laganà, S. Rampino, A grid empowered virtual versus real experiment for the barrierless Li + FH -> LiF + H reaction, Lecture Notes Computer Science 571-584 (2014)

 

388 - A. Lombardi, N. Faginas-Lago, A. Laganà, Grid Calculation Tools for Massive Applications of Collision Dynamics Simulations: Carbon Dioxide Energy Transfer, Lecture Notes in Computer Science (2014) 571-584


 389 – S. Tasso, S. Pallottelli, M. Rui, A. Laganà,  Learning Objects Efficient Handling in a Federation of Science Distributed Repositories, Lecture Notes in Computer Science 615-626 (2014)

390 - N. Faginas-Lago, M. Albertí, A. Costantini , A. Laganà, A. Lombardi, L. Pacifici, An innovative synergistic grid approach to the computational study of protein aggregation mechanisms, J Mol Model 20, 2226 (2014) DOI 10.1007/s00894-014-2226-4

 

A test bed for developing a CMMST grid synergistic model

L Pacifici, C Manuali, A Costantini, G Vitillaro, A Laganà

Virt&l-Comm 5, Virt&l-Comm. 5.2014. 13

 

392 - A. Laganà, A. Lombardi, F. Pirani, P. Gamallo, R. Sayós, I. Armenise, M. Cacciatore, F. Esposito and M. Rutigliano, Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes, 7, 48-59 (2014) [DOI: 10.2174/1876534301407010048]

393 Energy transfer upon collision of selectively excited CO2 molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows

A Lombardi, N Faginas-Lago, L Pacifici, G Grossi - The Journal of chemical physics, 2015

J. Chem. Phys. 143, 034307 (2015); http://dx.doi.org/10.1063/1.4926880

 

394 E. Garcia, T. Martinez, A. Laganà, Quasi resonant vibrational energy transfer in N2 + N2 collisions: effect of the long range interaction, Chem. Phys. Lett. 620, 103-108 (2015) 5http://dx.doi.org/10.1016/j.cplett.2014.12.021

395 Trial User, Resources and Services Quality Evaluation for Grid Communities Sustainability

C Manuali, A Laganà

Computational Science and Its Applications--ICCSA 9156, 2015, 324-338

 

396 Ion-Water Cluster Molecular Dynamics Using a Semiempirical Intermolecular Potential

N Faginas-Lago, M Albertí, A Laganà, A Lombardi

Computational Science and Its Applications--ICCSA 2015, 355-370

 

397 Exchange of Learning Objects Between a Learning Management System and a Federation of Science Distributed Repositories

S Pallottelli, S Tasso, M Rui, A Laganà, I Kozaris

Computational Science and Its Applications--ICCSA 2015, 371-383

 

Report activities of the Research Cluster of the University of Perugia. MPI on the EGI Grid Platform

A Costantini, O Gervasi, S Crocchianti, L Pacifici, A Laganà

Virt&l-Comm 3, 3-2013.27

 

TECHSPIN: a european network of technology spinners for sustainable innovation

A Laganà

Virt&l-Comm 2, 2-2012.1

 

A test bed for developing a CMMST grid synergistic model

C Manuali, A Costantini, G Vitillaro, A Laganà

VIRT&L-COMM 5, 5-2014.13

 

The EOS start-up company project

A Laganà

Virt&l-Comm 1, 1-2012.9

 

Towards a CMMST VRC

A Laganà

Virt&l-Comm 2, 2-2012.2

 

Requirements of the Chemistry, Molecular & Materials Sciences and Technologies community for evaluating the quality of a service

C Manuali, A Laganà

Virt&l-Comm 5, 5-2014.14

 

General Chemistry on ICT supports for school teachers (PAS 2013-2014)

A Laganà, S Tasso

Virt&l-Comm 5, 5-2014.1

 

DRAG: a cluster of spinoffs for Grid and Cloud services

A Laganà

Virt&l-Comm 5, 5-2014.16

 

 

 Does the Chemistry, Molecular & Materials Sciences and Technologies community need a Competence Centre?

A Costantini, A Laganà

Virt&l-Comm 5, 5-2014.15

 

Quasiclassical and quantum rate coefficients for the N+ N2 reaction

A Laganà, GO de Aspuru, E Garcia

Virt&l-Comm 5, 5-2014.11

 

Packages and Tools for the Virtual Chemistry Molecular and Materials Science and Technologies Research Community

A Costantini, A Laganà

Virt&l-Comm 3, 3-2013.26

 

 

 Research evaluation and academic qualification: an application to chemistry

A Laganà

Virt&l-Comm 3, 3-2013.24

 

General Chemistry on ICT Supports for School Teachers (TFA 2011-2012)

A Laganà, S Rampino

Virt&l-Comm 3, 3-2013.2

 

Forewords: a Manifesto for the Computational Chemistry Community

A Laganà

Virt&l-Comm 2, 2-2012.5

 

A modern approach to ab initio computing in chemistry, molecular and materials science and technologies

A Laganà

Virt&l-Comm 3, 3-2013.1

 

A grid knowledge management system aimed at virtual research communities sustainability based on quality evaluation

C Manuali

Virt&l-Comm 3, 3-2013.22

 

Research and Innovation actions. Chemistry, Molecular & Materials Sciences and Technologies Virtual Research Environment (CMMST-VRE)

A Laganà

VIRT&L-COMM 6, 6-2014.1

 

E. Garcia, A. Lagana, F. Pirani, M. Bartolomei, M. Cacciatore, A. Kurnosov

On the efficiency of collisional O$_2$ + N$_2$ vibrational energy exchange, J. Phys. Chem. A xx, xx, 2015