M. Noelia Faginas-Lago
M. Noelia Faginas-Lago
Dipartimento di Chimica, Biologia e Biotecnologie UniversitÓ di Perugia
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On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions
N Faginas Lago, F Huarte Larra˝aga, M AlbertÝ
The European Physical Journal D 55, 75-85, 2009
COMPCHEM: progress towards GEMS a Grid Empowered Molecular Simulator and beyond
A LaganÓ, A Costantini, O Gervasi, NF Lago, C Manuali, S Rampino
Journal of Grid Computing 8, 571-586, 2010
Tetrahedral ordering in water: Raman profiles and their temperature dependence
M Paolantoni, NF Lago, M AlbertÝ, A LaganÓ
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 (ná=á1–4; má=á1–6) aggregates
M AlbertÝ, NF Lago
The European Physical Journal D 67, 1-12, 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
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
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
Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics
N Faginas-Lago, D Yeni, F Huarte, Y Wang, M AlcamÝ, F Martin
The Journal of Physical Chemistry A 120 (32), 6451-6458, 2016
Benzene water interaction: From gaseous dimers to solvated aggregates
M AlbertÝ, NF Lago, F Pirani
Chemical Physics 399, 232-239, 2012
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
A portable intermolecular potential for molecular dynamics studies of NMA–NMA and NMA–H2O aggregates
M AlbertÝ, NF Lago, A LaganÓ, F Pirani
Physical Chemistry Chemical Physics 13 (18), 8422-8432, 2011
Interstellar dimethyl ether gas-phase formation: a quantum chemistry and kinetics study
D Skouteris, N Balucani, C Ceccarelli, N Faginas Lago, C Codella, ...
Monthly Notices of the Royal Astronomical Society 482 (3), 3567-3575, 2019
Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water
N Faginas-Lago, A Lombardi, M AlbertÝ, G Grossi
Journal of Molecular Liquids 204, 192-197, 2015
Silicon-bearing molecules in the shock L1157-B1: first detection of SiS around a Sun-like protostar
L Podio, C Codella, B Lefloch, N Balucani, C Ceccarelli, R Bachiller, ...
Monthly Notices of the Royal Astronomical Society: Letters 470 (1), L16-L20, 2017
A bond-bond portable approach to intermolecular interactions: simulations for n-methylacetamide and carbon dioxide dimers
A Lombardi, N Lago, A LaganÓ, F Pirani, S Falcinelli
Lecture notes in Computer Science (Workshop on Chemistry and Moleculará…, 2012
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
Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study
MB Yeamin, N Faginas-Lago, M AlbertÝ, IG Cuesta, J Sanchez-Marin, ...
RSC Advances 4 (97), 54447-54453, 2014
Ion Size Influence on the Ar Solvation Shells of M+–C6F6 Clusters (M = Na, K, Rb, Cs)
M AlbertÝ, NF Lago
The Journal of Physical Chemistry A 116 (12), 3094-3102, 2012
An innovative synergistic grid approach to the computational study of protein aggregation mechanisms
N Faginas-Lago, M AlbertÝ, A Costantini, A LaganÓ, A Lombardi, L Pacifici
Journal of molecular modeling 20, 1-9, 2014
Nanostructure selectivity for molecular adsorption and separation: the case of graphyne layers
YB Apriliyanto, N Faginas Lago, A Lombardi, S Evangelisti, M Bartolomei, ...
The Journal of Physical Chemistry C 122 (28), 16195-16208, 2018
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