ISI-WOS PUBLICATIONS
2020
88. de Aragão E.V.F., Faginas-Lago N., Apriliyanto Y.B., Lombardi A.
Gas Adsorption on Graphtriyne Membrane: Impact of the Induction Interaction Term on the Computational Cost.
In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2020. ICCSA 2020. Lecture Notes in Computer Science, vol 12255. Springer, Cham. https://doi.org/10.1007/978-3-030-58820-5_38
87. Perri D., Simonetti M., Lombardi A., Faginas-Lago N., Gervasi O.
Binary Classification of Proteins by a Machine Learning Approach.
In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2020. ICCSA 2020. Lecture Notes in Computer Science, vol 12255. Springer, Cham. https://doi.org/10.1007/978-3-030-58820-5_41
86. Faginas-Lago N., Apriliyanto Y.B., Lombardi A.
Carbon Capture and Separation from CO2/N2/H2O Gaseous Mixtures in Bilayer Graphtriyne: A Molecular Dynamics Study.
In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2020. ICCSA 2020. Lecture Notes in Computer Science, vol 12255. Springer, Cham. https://doi.org/10.1007/978-3-030-58820-5_36
85. Andrea L., Faginas-Lago N.
Classification of Shapes and Deformations of Large Systems by Invariant Coordinates.
In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2020. ICCSA 2020. Lecture Notes in Computer Science, vol 12255. Springer, Cham. https://doi.org/10.1007/978-3-030-58820-5_40
84 . Valença Ferreira de Aragão, E., Faginas-Lago, N., Rosi, M., Mancini, L., Balucani, N., Skouteris, D.
A computational study of the reaction cyanoacetylene and cyano radical leading to 2-butynedinitrile and hydrogen radical
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 12251 LNCS, pp. 707-716. DOI: 0.1007/978-3-030-58808-3_51
83. Yusuf Bramastya Apriliyanto, Noviyan Darmawan , Noelia Faginas-Lago, Andrea Lombardi
Two-dimensional diamine-linked covalent organic frameworks for CO2/N2 capture and separation: theoretical modeling and simulations
Physical Chemistry Chemical Physics 22, 25918-25929 (2020) DOI: 10.1039/d0cp04258g
82. S. Battaglia, S. Evangelisti, Thierry Leininger, F. Pirani, N. Faginas Lago
A novel intermolecular potential to describe the interaction between the azide anion and carbon nanotubes
Diamond & Related Materials 101 (2020) 1075332 DOI:10.1016/j.diamond.2019.107533
81. S. Battaglia, D. Bouet, A. Lecoq,S. Evangelisti, N. Faginas Lago, Thierry Leininger, A. Lombardi
Distributed Gaussian Orbitals for Molecular Calculations: Application to Simple Systems
Molecular Physics 118, 1615646, 2020) DOI:10.1080/00268976.2019.1615646
2019
80. J. Vekeman, JoséSańchez-Marín, A. Sánchez de Merás, I. Garcia Cuesta, , N. Faginas Lago
Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies
Journal of Physical Chemistry C 123, 28035-28047(2019) DOI:10.1021/acs.jpcc.9b07503
79. Andrea Lombardi, Noelia Faginas-Lago, and Vincenzo Aquilanti
The Invariance Approach to Structure and Dynamics: Classical Hyperspherical Coordinates
In: Misra S. et al. (eds) Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science, vol 11621, 306-315 (2019) https://doi.org/10.1007/978-3-030-24311-1_31
78. Marzio Rosi, Dimitrios Skouteris, Nadia Balucani, Luca Mancini, Noelia Faginas Lago, Linda Podio, Claudio Codella, Bertrand Lefloch, Cecilia Ceccarelli
Electronic Structure and Kinetics Calculations for the Si+ SH Reaction, a Possible Route of SiS Formation in Star-Forming Regions
In: Misra S. et al. (eds) Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science, vol 11621, 306-315 (2019) https://doi.org/10.1007/978-3-030-24302-9_22
77. Noelia Faginas-Lago, Yusuf Bramastya Apriliyanto, Andrea Lombardi
Molecular Simulations of CO2/N2/H2O Gaseous Mixture Separation in Graphtriyne Membrane
In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science 11624, 1-14 (2019) DOI: https://doi.org/10.1007/978-3-030-24311-1_27
76. J. Vekeman, N. Faginas Lago, A. Lombardi, A. Sánchez de Merás, I. Garcia cuesta, M. Rosi
Molecular dynamics of CH4/N2 mixtures on a flexible graphene layer: adsorption and selectivity case study
Frontiers in Chemistry, section Physical Chemistry and Chemical Physics 7, 386 (2019) DOI: 10.3389/fchem.2019.00386
75. M. Rosi, D. Skouteris, N. Balucani, C. Nappi, N. Faginas Lago, L. Pacifici, S. Falcinelli, D. Stranges
An experimental and theoretical investigation of 1-butanol pyrolysis
Frontiers in Chemistry, section Physical Chemistry and Chemical Physics 7, 326 (2019)
DOI:10.3389/fchem.2019.00326
74. S. Battaglia, Noelia Faginas Lago, Thierry Leininger, Stefano Evangelisti
Tuning the magnetic properties of beryllium chains
Physical Chemistry Chemical Physics, 21, 6080 - 6086 (2019) DOI: 10.1039/c8cp07159d
73. Dimitrios Skouteris, Nadia Balucani, Cecilia Ceccarelli, Noelia Faginas Lago, Claudio Codella, Stefano Falcinelli, Marzio Rosi
Interstellar dimethyl ether gas-phase formation: a quantum chemistry and kinetics study
Monthly Notices of the Royal Astronomical Society. 482 (3) 3567-3575(2019) DOI: 10.1093/mnras/sty2903
2018
72. A. Lagana', F. Pirani, N. Faginas-Lago, G. Vitillaro, E. Garcia
Process driven potentials for Open Molecular Science Cloud computational services: the nitrogen case study
Rendiconti Accademia Nazionale delle Scienze detta dei XL. Vol. XLII, Parte II, Tomo II, pp. 47-59 File.pdf
71. J. Vekeman, I. G. Cuesta, N. Faginas-Lago, J. Wilson, J. Sánchez-Marín, A. Sánchez de Merás
Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks
Phys.Chem.Chem.Phys. 20, 25518 (2018) DOI: 10.1039/C8CP03652G
70. Marzio Rosi, Luca Mancini, Dimitrios Skouteris, Cecilia Ceccarelli, Noelia Faginas Lago, Linda Podio, Claudio Codella, Bertrand Lefloch, Nadia Balucani,
Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2
Chemical Physics Letters 695, 87-93 (2018) https://doi.org/10.1016/j.cplett.2018.01.053.
69 . S. Battaglia, Hai-Anh Le, Gian Luigi Bendazzoli, Noelia Faginas Lago, Thierry Leininger, Stefano Evangelisti
A theoretical study on cyclacenes: Analytical tight‐binding approach
The Journal of Quantum Chemistry 118, e25569 (2018) DOI: https://doi.org/10.1002/qua.25569
68 . J. Wilson, N. Faginas-Lago, J. Vekeman, I. G. Cuesta, J. Sánchez-Marín, A. Sánchez de Merás
Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular‐Dynamics Simulations,
ChemPhysChem 19, 19, 774 (2018) https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.201701387
67. Yusuf Bramastya Apriliyanto, Noelia Faginas Lago, Andrea Lombardi, Stefano Evangelisti, Massimiliano Bartolomei, Thierry Leininger, and Fernando Pirani
Nanostructure Selectivity for Molecular Adsorption and Separation: the Case of Graphyne Layers
J. Phys. Chem. C 2018, 122, 16195−16208 DOI: 10.1021/acs.jpcc.8b04960
66. Vekeman J., Faginas-Lago N., Cuesta I.G., Sánchez-Marín J., De Merás A.S.
Nitrogen Gas on Graphene: Pairwise Interaction Potentials.
Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2018. ICCSA 2018.Lecture Notes in Computer Science, vol 10964 pp 563-578. Springer, DOI: https://doi.org/10.1007/978-3-319-95174-4_44
65.
Barreto P.R.P. , Alessandra F. Albernaz, Vincenzo Aquilanti, Noelia Faginas-Lago, Gaia Gross, iAndrea Lombardi, Federico Palazzetti, Fernando Pirani
Potential Energy Surface for the Interaction of Helium with the Chiral Molecule Propylene Oxide.
In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2018. ICCSA 2018. Lecture Notes in Computer Science, vol 10964. Springer, DOI: https://doi.org/10.1007/978-3-319-95174-4_46
64. Battaglia S., Evangelisti S., Leininger T., Faginas-Lago N.
Confinement of the Pentanitrogen Cation Inside Carbon Nanotubes.
In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2018. ICCSA 2018. Lecture Notes in Computer Science, vol 10964 pp 579-592. Springer, (https://link.springer.com/chapter/10.1007/978-3-319-95174-4_45)
63. Skouteris D., Marzio Rosi, Nadia Balucani, Luca Mancini, Noelia Faginas Lago, Linda Podio, Claudio Codella, Bertrand Lefloch, Cecilia Ceccarelli
A Theoretical Investigation of the Reaction H+SiS2 and Implications for the Chemistry of Silicon in the Interstellar Medium.
Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2018. ICCSA 2018. Lecture Notes in Computer Science, vol 10961. Springer, DOI: https://doi.org/10.1007/978-3-319-95165-2_50
2017
62. S. Battaglia, N. Faginas-Lago, S. Evangelisti, T. Leininger,
N3- Azide Anion Confined Inside Finite-Size Carbon Nanotubes
J Mol Model (2017) 23:294 https://doi.org/10.1007/s00894-017-3468-8
61. L. Podio, C. Codella, B. Lefloch, N. Balucani, C. Ceccarelli, R. Bachiller, M. Benedettini, J. Cernicharo, N. Faginas-Lago, F. Fontani, A. Gusdorf, M. Rosi
Silicon-bearing molecules in the shock L1157-B1: first detection of SiS around a Sun-like protostar
Monthly Notices of the Royal Astronomical Society: Letters, 470 (1), L16–L20 (2017) DOI:10.1093/mnrasl/slx068
60. Faginas-Lago N., Albertí M., Lombardi A., Palazzetti F.
Acetone-Water Mixtures: Molecular Dynamics Using a Semiempirical Intermolecular Potential.
In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2017. ICCSA 2017. Lecture Notes in Computer Science, vol 10406. Springer, Cham DOI: https://doi.org/10.1007/978-3-319-62398-6_1
59. Stefano Battaglia, Noelia Faginas-Lago, Dirk Andrae, Stefano Evangelisti, and Thierry Leininger
Increasing Radical Character of Large [n]cyclacenes Unveiled by Wave Function Theory
The Journal of Physical Chemistry A 121 (19), 3746-3756 DOI: 10.1021/acs.jpca.7b00123 (2017)
58. Faginas-Lago, N., Yeamin, M.B., Sánchez-Marín, J. et al.
Modelization of the H2 adsorption on graphene and molecular dynamics simulation
Theor Chem Acc (2017) 136: 91. https://doi.org/10.1007/s00214-017-2110-2
57. Antonio Laganà, Noelia Faginas Lago, Osvaldo Gervasi, Sergio Tasso,
ELCHEM expression of interest for the EGI, EUDAT and INDIGO-datacloud H2020 project proposal EINFRA12 (A)
VIRT&L-COMM10.2016.7, 2017 ISSN: 2279-8773 <http://services.chm.unipg.it/ojs/index.php/virtlcomm/article/view/15252>
56. Maragarita Albertí, Noelia Faginas Lago, Antonio Laganà
The selective role of multipolar interaction in the formation of CH4 and CO2 clathrate hydrates
VIRT&L-COMM10.2016.2, 2017 ISSN: 2279-8773 <http://services.chm.unipg.it/ojs/index.php/virtlcomm/article/view/149>
2016
55. N. Faginas-Lago, M. Albertí, A. Lombardi
Aqueous N-methylacetamide: New analytic potentials and a molecular dynamics study
J. Mol. Liquids 224,792-800, DOI:10.1016/j.molliq.2016.10.077 (2016).
54. N. Faginas-Lago, D. Yeni, F. Huarte-Larrañaga, Y. Wang, M. Alcamí, F. Martín
Adsorption of Hydrogen Molecules on Carbon Nanotubes Using Quantum Chemistry and Molecular Dynamics
The Journal of Physical Chemistry A 120 (32), 6451-6458 DOI: 10.1021/acs.jpca.5b12574 (2016).
53. M. Rosi, S. Falcinelli, N. Balucani, N. Faginas Lago, C. Ceccarelli, D. Skouteris
A Theoretical study on the relevance of protonated and ionized species of methanimine and methanol in astro-chemistry
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) ICCSA 2016, Part I, LNCS 9786, 296-308 DOI: 10.1007/978-3-319-42085-1_23 (2016).
52. L. Pacifici, F. Talotta, N. Balucani, N. Faginas-Lago, A. Lagana
Modeling Combustions: The Ab Initio Treatment of the O( P) + CH OH Reaction
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) ICCSA 2016, Part I, LNCS 9786, 71-83 DOI: 10.1007/978-3-319-42085-1_6 (2016).
51. S. Falcinelli, M. Rosi, N. Faginas Lago, F. Vecchiocattivi
A Theoretical and Computational Approach to a Semi-classical Model for Electron Spectroscopy Calculations in Collisional Autoionization Processes
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies)ICCSA 2016, Part I, LNCS 9786, 258-272 DOI: 10.1007/978-3-319-42085-1_20 (2016).
50. N. Faginas-Lago, M. Albertí, A. Lombardi
Acetone clusters molecular dynamics using a semi-empirical intermolecular potential
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) ICCSA 2016, Part I, LNCS 9786, 129–140 DOI: 10.1007/978-3-319-42085-1_10 (2016).
49. A. Lombardi, N. Faginas-Lago, G. Grossi, F. Palazzetti, V. Aquilanti
Collisional energy exchange in CO2–N2 gaseous mixtures
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) ICCSA 2016, Part I, LNCS 9786, 246-257 DOI: 10.1007/978-3-319-42085-1_19 (2016).
48. N. Faginas-Lago, M. Albertí, A. Lombardi, F. PiraniA
A force field for acetone: the transition from small clusters to liquid phase investigated by Molecular Dynamics simulations
“Theoretical Chemical Accounts” 135(7), 1-9 DOI:10.1007/s00214-016-1914-9 (2016).
47. N. Faginas Lago
Lecture - Management of self evaluation sessions for ATS and NTC.
VIRT&L-COMM, [S.l.], jan. 2016. ISSN 2279-8773. http://www.hpc.unipg.it/ojs/index.php/virtlcomm/article/view/102/99
46. N. Faginas-Lago, O. Gervasi, S. Tasso
Tools for e-Learning and e-Assessment: Glorep and EOL.
VIRT&L-COMM, [S.l.], jan. 2016. ISSN 2279-8773.http://www.hpc.unipg.it/ojs/index.php/virtlcomm/article/view/101>.
2015
45. L. Pacifici, M. Rosi, N. Faginas-Lago, D. Stranges, S. Falcinelli, N. Balucani
A theoretical investigation of 1-butanol pyrolysis
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) Part II, LNCS 9156, 384-393 DOI: 10.1007/978-3-319-21407-8_28 (2015).
44. A. Lombardi, N. Faginas-Lago, L. Pacifici, G. Grossi
Energy transfer upon collision of selectively excited CO2 molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows
Journal of Chemical Physics 143, 034307 DOI: 10.1063/1.4926880 (2015).
43. N. Faginas-Lago, M. Albertí, A. Laganà, A. Lombardi
Ion-water cluster molecular dynamics using a semiempirical intermolecular potential
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 9156, (II) 355-370 DOI: 10.1007/978-3-319-21407-8_26 (2015).
42. N. Faginas-Lago, A. Lombardi, M. Albertí, G. Grossi
Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water
Journal of Molecular Liquids 204, 192-197 DOI: 10.1016/j.molliq.2015.01.029 (2015).
41. D. Skouteris, N. Balucani, N. Faginas-Lago, S. Falcinelli, M. Rosi
Dimerization of methanimine and its charged species in the atmosphere of Titan and interstellar/cometary ice analogs
Astronomy & Astrophysics 584, A76 DOI: 10.1051/0004-6361/201526978 (2015).
2014
40. Process driven potentials for Open Molecular Science Cloud computational services: the nitrogen case study
. N. Faginas-Lago, M. Albertì, A. Costantini, A Laganà, A. Lombardi, L. Pacifici
An innovative synergistic Grid approach to the computational study of protein aggregation mechanisms
Journal of Molecular Modeling 20(7), 2226-2235 DOI: 10.1007/s00894-014-2226-4 (2014)
39. Process driven potentials for Open Molecular Science Cloud computational services: the nitrogen case study
N. Faginas-Lago, M. Albertí, A. Laganà, A. Lombardi, L. Pacifici, A. Costantini
The molecular stirrer catalytic effect in methane ice formation
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 8579, (I) 585-600 DOI: 10.1007/978-3-319-09144-0_40(2014).
38. 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 (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 8579, (I) 627-639 DOI: 10.1007/978-3-319-09144-0_43 (2014).
37. Bin Yeamin, N. Faginas-Lago, M. Albertí, I. G. Cuesta, J. Sánchez-Marín, A. M. J. Sánchez de Merás
Multi-scale Theoretical Investigation of Molecular Hydrogen Adsorpion over GraphiticSystems: Coronene As a Case Study
RSC Advances 4, 54447–54453 DOI: 10.1039/C4RA08487J (2014).
2013
36. A. Lombardi, A. Laganà, F. Pirani, F. Palazzetti, N. Faginas -Lago
Carbon oxides in gas flows and earth and planetary atmospheres: State-to-state simulations of energy transfer and dissociation reactions
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 7972, 17-31 DOI: 10.1007/978-3-642-39643-4_2 (2013)
35. S. Falcinelli, M. Rosi, P. Candori, F. Vecchiocattivi, A. Bartocci, A. Lombardi, N. Faginas Lago, F. Pirani
Modeling the intermolecular interactions and characterization of the dynamics of collisional autoionization processes
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 7971, 69-83 DOI: 10.1007/978-3-642-39637-3_6 (2013)
34. N. Faginas Lago, A. Lombardi, L. Pacifici, A. Costantini
Design and implementation of a Grid application for direct calculations of reactive rates
Computational and Theoretical Chemistry 1022, 103-107 DOI: 10.1016/j.comptc.2013.08.014
33. M. Albertí, N. Faginas Lago
Competitive solvation in the K+ -(C6H6)n-(H2O)m” (n = 1–4; m = 1–6) aggregates
The European Physical Journal D (Atomic, Molecular, Optical & Plasma Physics) 1, 67-73 DOI:110.1140/epjd/e2013-30753-x (2013).
32. N. Faginas -Lago, M. Albertí, A. Laganà, A. Lombardi
Water (H2O)m or benzene (C6H6)n aggregates to solvate the K+?
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 7971, 1-15 DOI: 10.1007/978-3-642-39637-3_1(2013).
31. L. Pacifici, M. Verdicchio, N. Faginas-Lago, A. Lombardi, A. Costantini
A High-Level Ab Initio Study of the N2+N2 Reaction Channel
Journal of Computational Chemistry 34, 2668–2676 DOI:10.1002/jcc.23415 (2013)
30. A. Lombardi, N. Faginas-Lago, L. Pacifici, A. Costantini
Modeling of Energy Transfer From Vibrationally Excited CO2 Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas
The Journal of Physical Chemistry A 117, 11430−11440 DOI:10.1021/jp408522m (2013)
2012
29. M. Albertí, N. Faginas Lago, F. Pirani
Benzene water interaction: From gaseous dimers to solvated aggregates
Chemical Physics 399, 232-239 DOI: 10.1016/j.chemphys.2011.08.009 (2012).
28. S. Rampino, N. Faginas lago, A. Laganà, F. Huarte-Larrañaga
An Extension of the Grid Empowered Molecular Simulator to Quantum Reactive Scattering
Journal of Computational Chemistry 2012, 33, 708–714 DOI:10.1002/jcc.22878 (2012).
27. M. Albertí, N. Faginas Lago
Ion Size Influence on the Ar Solvation Shells of M+ −C6F6 Clusters (M+ = Na, K, Rb, Cs)
The Journal of Physical Chemistry A 116, 3094−3102 DOI:10.1021/jp300156k (2012).
26. N. Faginas -Lago, A. Lombardi, A. Laganà, F. Pirani, S. Falcinelli
A bond-bond portable approach to intermolecular interactions: simulations for N-methylacetamide and carbon dioxide dimers
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 7333, 387- 400 DOI: 10.1007/978-3-642-31125-3_30 (2012).
2011
25. M. Albertí, N. Faginas Lago, F. Pirani
Ar Solvation Shells in K+-HFBz: From Cluster Rearrangement to Solvation Dynamics
The Journal of Physical Chemistry A 115, 10871–10879 DOI:10.1021/jp206601m (2011).
24. N. Faginas Lago, M. Alberti, A. Laganà, F. Pirani
A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H2O aggregates
Physical Chemistry Chemical Physics 13, 8422–8432 DOI:10.1039/c0cp01763a (2011).
23. N. Faginas Lago, F. Huarte-Larrañaga
Quantum and semiclassical approaches to evaluate rate coefficients: Implementation of final state projections
Science and Supercomputing in Europe, Research Highlights S. Monfardini-CINECA (Eds). 10 (2011). ISBN: 978-88-86037-25-9
2010
22. N. Faginas-Lago, A. Costantini, F. Huarte-Larrañaga
Direct calculation of rate coefficients on the grid: exact quantum versus semiclassical results for N+N2
International Journal Quantum Chemistry 110, 422-431 DOI:10.1002/qua.22273 (2010).
21. S. Pallottelli, S. Tasso, N. Pannnacci, A. Costantini, N. Faginas-Lago
Distributed and collaborative Learning objects repositories on grid networks
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 6019, 29–40 DOI: 10.1007/978-3-642-12189-0-3 (2010).
20. A. Laganà, S. Rampino, C. Manuali, O. Gervasi, A. Costantini, N. Faginas Lago
COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond
Journal of Grid Computing 8, 571–586 DOI:10.1007/s10723-010-9164-x (2010).
2009
19. Process driven potentials for Open Molecular Science Cloud computational services: the nitrogen case study
A. Costantini, N. Faginas-Lago, A. Laganà and F. Huarte-Larrañaga
A Grid Implementation of Direct Quantum Calculations of Rate Coefficients
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 5593, 104–114 DOI: 10.1007/978-3-642-02457-3_9 (2009).
18. N. Faginas Lago, F. Huarte-Larrañaga, M. Alberti
On the suitability of the ILJ potential to match different formulations of the electrostatic potential for liquid water simulations
The European Physical Journal D (Atomic, Molecular, Optical & Plasma Physics) 55, 75–85 DOI:10.1140/epjd/e2009-00215-5 (2009).
17. A. Laganà, C. Manuali, N. Faginas Lago, O. Gervasi, S. Crocchianti, A. Riganelli, S. Shanze
From Computer Assisted to Grid Empowered Teaching and Learning Activities in Higher Level Chemistry Education
Innovative Methods in Teaching and Learning Chemistry in Higher Education, I. Eilks and B. Byers (Eds). 153-190 (2009). ISBN: 978-1-84755-958-6
16. M. Paolantoni, N. Faginas-Lago, M. Alberti, A. Laganà
Tetrahedral ordering in water: Raman profiles and their temperature dependence
The Journal of Physical Chemistry A 113, 15100-15105 DOI:10.1021/jp9052083 (2009).
15. A. Costantini, N. Faginas-Lago, A. Laganà and F. Huarte-Larrañaga
A Grid Implementation of Direct Semiclassical Calculations of Rate Coefficients
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 5593, 93–103 DOI: 10.1007/978-3-642-02457-3_8(2009).
2008
14. N. Faginas Lago, A. Laganà, F. Huarte-Larrañaga
Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N + N2
Chemical Physics Letters 464, 249–255 DOI:10.1016/j.cplett.2008.09.008 (2008).
13. A. Laganà, N. Faginas Lago, S. Rampino, F. Huarte-Larrañaga, E. Garcia
Thermal rate coefficients in collinear versus bent transition state reactions: the N+ N2 case study
Physica Scripta 78, 058116 DOI:10.1088/0031-8949/78/05/058116 (2008).
12. N. Faginas Lago
Implementation of a Semiclassical Initial Value representation Code on the Grid to Calculate Rate Coefficients of Atom diatom reaction
Chemistry and Material Science Applications on Grid Infrastructures, S. Cozzini and A. Laganà (Eds). 207-216 (2008). ISBN: 92-95003-42-X
2007
13. N. Faginas Lago, A. Laganà, M. Paolantoni, M. Alberti
Structural order in water: comparison between the spectral analysis of Raman data and molecular dynamics results
American Institute of Physics (AIP) Conference Proceedings 963, (2 A) 651-654 DOI: 10.1063/1.2836168(2007).
12. N. Faginas Lago, Fermin Huarte Larrañaga
Quantum vs semiclassical dynamics approaches from highly symmetric to asymmetric reactions”
Conference proceedings of the selected papers of the Fifth International Conference on “Computational science and its applications” 1, 441-443 (2007).
2006
11. F. Filomia, N. Faginas Lago
A Simplified Myoglobin Model for Molecular Dynamics Calculations
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 3980, 731-737 DOI: 10.1007/11751540_77 (2006).
10. N. Faginas-Lago, A. Laganà
A semiclassical initial value representation approach to N+N2 rate coefficient
Lecture Series on Computer and Computational Sciences 7A-B, 297-300 (2006)
9. N. Faginas Lago, A. Laganà
Thermal rate coefficients for the N + N2 reaction: quantum and semiclassical calculations
Semiclassical and Other Methods for Understanding Molecular Collisions and Chemical Reactions, S. Sen, D. Sokolovski and J. N. L. Connor (Eds) . 150-153 (2006). ISBN: 0-9545289-3-X
8. N. Faginas Lago, A. Laganà, R. Gargano and R. P. R. Barreto
On the semiclassical initial value calculation of the thermal rate coefficients for the N + N2 reaction
The Journal of Chemical Physics 125, 114311-6 DOI:10.1063/1.2345363 (2006).
2005
7. N. Faginas Lago, A. Laganà
A comparison of semiclassical IVR and exact quantum collinear atom diatom transition probabilities for mixed reactive and non reactive regimes
American Institute of Physics (AIP) Conference Proceedings 762, 920-925 (2005).
6. N. Faginas Lago, A. Laganà, E. Garcia and X. Guimenez
Thermal rate coefficients for the N + N2 reaction: Quasiclassical, Semiclassical and Quantum
calculations
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials
Sciences and Technologies) 3480, 1083-1092 (2005).
2004
5. N. Faginas Lago, A. Laganà, A. Riganelli
Quantum vs Semiclassical initial value representation probabilities for non reactive systems
International Journal Quantum Chemistry 96, 547-553 DOI:10.1002/qua.10748 (2004).
4. N. Faginas Lago, A. Laganà
Foreword
Future Generation Computer Systems 20, 701-702 DOI:10.1016/j.future.2003.11.014 (2004).
2003
3. N. Faginas-Lago, A. Laganà
Initial value Semiclassical approaches to reactive and non reactive transition probabilities
Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) 2658, 357-365 (2003).
2. A. Laganà, S. Crocchianti, N. Faginas-Lago, L. Pacifici and G. Ferraro
A nonorthogonal coordinate approach to atom diatom parallel reactive scattering calculations
Collection of Czechoslovak Chemical Communications 68, 307-330 DOI:10.1135/cccc20030307 (2003).
2002
1. A. Riganelli, N. Faginas Lago
Foreword
Journal of Computational Methods in Sciences and Engineering 2, 310 (2002).