M. Noelia Faginas-Lago
M. Noelia Faginas-Lago
Dipartimento di Chimica, Biologia e Biotecnologie Università di Perugia
Vahvistettu sähköpostiosoite verkkotunnuksessa unipg.it
COMPCHEM: progress towards GEMS a Grid Empowered Molecular Simulator and beyond
A Laganà, A Costantini, O Gervasi, NF Lago, C Manuali, S Rampino
Journal of Grid Computing 8 (4), 571-586, 2010
On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions
NF Lago, FH Larrañaga, M Albertí
The European Physical Journal D 55 (1), 75, 2009
Tetrahedral ordering in water: Raman profiles and their temperature dependence
M Paolantoni, NF Lago, M Albertí, A Laganà
The Journal of Physical Chemistry A 113 (52), 15100-15105, 2009
Competitive solvation of K+ by C6H6 and H2O in the K+-(C6H6)n-(H2O)m (n = 1–4; m = 1–6) aggregates
M Albertí, NF Lago
The European Physical Journal D 67 (4), 73, 2013
A portable intermolecular potential for molecular dynamics studies of NMA–NMA and NMA–H2O aggregates
M Albertí, NF Lago, A Laganà, F Pirani
Physical Chemistry Chemical Physics 13 (18), 8422-8432, 2011
Benzene water interaction: From gaseous dimers to solvated aggregates
M Albertí, NF Lago, F Pirani
Chemical Physics 399, 232-239, 2012
A high‐level ab initio study of the N2 + N2 reaction channel
L Pacifici, M Verdicchio, NF Lago, A Lombardi, A Costantini
Journal of Computational Chemistry 34 (31), 2668-2676, 2013
Dimerization of methanimine and its charged species in the atmosphere of Titan and interstellar/cometary ice analogs
D Skouteris, N Balucani, N Faginas-Lago, S Falcinelli, M Rosi
Astronomy & Astrophysics 584, A76, 2015
Modeling of Energy Transfer From Vibrationally Excited CO2 Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas
A Lombardi, N Faginas-Lago, L Pacifici, A Costantini
The Journal of Physical Chemistry A 117 (45), 11430-11440, 2013
Increasing Radical Character of Large [n]cyclacenes Unveiled by Wave Function Theory
S Battaglia, N Faginas-Lago, D Andrae, S Evangelisti, T Leininger
The Journal of Physical Chemistry A 121 (19), 3746-3756, 2017
A bond-bond portable approach to intermolecular interactions: simulations for n-methylacetamide and carbon dioxide dimers
A Lombardi, N Lago, A Laganà, F Pirani, S Falcinelli
Lecture notes in Computer Science (Workshop on Chemistry and Molecular …, 2012
Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics
N Faginas-Lago, D Yeni, F Huarte, Y Wang, M Alcamí, F Martin
The Journal of Physical Chemistry A 120 (32), 6451-6458, 2016
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 143 (3), 034307, 2015
Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water
N Faginas-Lago, A Lombardi, M Albertí, G Grossi
Journal of Molecular Liquids 204, 192-197, 2015
Ion Size Influence on the Ar Solvation Shells of M+–C6F6 Clusters (M = Na, K, Rb, Cs)
M Albertí, NF Lago
The Journal of Physical Chemistry A 116 (12), 3094-3102, 2012
Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study
MB Yeamin, N Faginas-Lago, M Albertí, IG Cuesta, J Sanchez-Marin, ...
RSC Advances 4 (97), 54447-54453, 2014
An innovative synergistic grid approach to the computational study of protein aggregation mechanisms
N Faginas-Lago, M Albertí, A Costantini, A Laganà, A Lombardi, L Pacifici
Journal of molecular modeling 20 (7), 2226, 2014
Water (H2O)m or Benzene (C6H6)n Aggregates to Solvate the K + ?
NF Lago, M Albertí, A Laganà, A Lombardi
International Conference on Computational Science and Its Applications, 1-15, 2013
An extension of the grid empowered molecular simulator to quantum reactive scattering
S Rampino, N Faginas Lago, A Laganà, F Huarte‐Larrañaga
Journal of computational chemistry 33 (6), 708-714, 2012
A nonorthogonal coordinate approach to atom-diatom parallel reactive scattering calculations
A Laganà, S Crocchianti, N Faginas Lago, L Pacifici, G Ferraro
Collection of Czechoslovak chemical communications 68 (2), 307-330, 2003
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Artikkelit 1–20