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1

COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

Antonio Laganà, Alessandro Costantini, Osvaldo Gervasi, Noelia Faginas Lago, Carlo Manuali, Sergio Rampino

Journal:

Journal of Grid Computing

Year:

2010

Language:

english

File:

PDF, 477 KB

english, 2010

2

An extension of the grid empowered molecular simulator to quantum reactive scattering

Sergio Rampino, Noelia Faginas Lago, Antonio Laganà, Fermin Huarte-Larrañaga

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 292 KB

english, 2012

3

Quantum vs. semiclassic initial value representation probabilities for nonreactive systems

N. Faginas Lago, A. Laganà, A. Riganelli

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 205 KB

english, 2004

4

Direct calculation of the rate coefficients on the grid: Exact quantum versus semiclassical results for N + N2

Noelia Faginas-Lago, Alessandro Costantini, Fermín Huarte-Larrañaga

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 490 KB

english, 2010

5

Foreword

Antonio Laganà, Noelia Faginas Lago

Journal:

Future Generation Computer Systems

Year:

2004

Language:

english

File:

PDF, 32 KB

english, 2004

6

On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions

N. Faginas Lago, F. Huarte Larrañaga, M. Albertí

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2009

Language:

english

File:

PDF, 816 KB

english, 2009

7

Benzene water interaction: From gaseous dimers to solvated aggregates

M. Albertí, N. Faginas Lago, F. Pirani

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 662 KB

english, 2012

8

Ion Size Influence on the Ar Solvation Shells of M + –C 6 F 6 Clusters (M = Na, K, Rb, Cs)

Albertí, M., Lago, N. Faginas

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.37 MB

english, 2012

9

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

Albertí, M., Faginas Lago, N., Laganà, A., Pirani, F.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.09 MB

english, 2011

10

Tetrahedral Ordering in Water: Raman Profiles and Their Temperature Dependence †

Paolantoni, M., Lago, N. Faginas, Albertí, M., Laganà, A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 266 KB

english, 2009

11

Modeling of Energy Transfer From Vibrationally Excited CO 2 Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas

Lombardi, Andrea, Faginas-Lago, Noelia, Pacifici, Leonardo, Costantini, Alessandro

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 417 KB

english, 2013

12

A high-level ab initio study of the N 2 + N 2 reaction channel

Pacifici, Leonardo, Verdicchio, Marco, Lago, Noelia Faginas, Lombardi, Andrea, Costantini, Alessandro

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 759 KB

english, 2013

13

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:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 646 KB

english, 2014

14

Design and implementation of a Grid application for direct calculations of reactive rates

Faginas Lago, N., Lombardi, A., Pacifici, L., Costantini, A.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 663 KB

english, 2013

15

Competitive solvation of K+by C6H6and H2O in the K+-(C6H6)n-(H2O)m(n

Margarita Albertí,Noelia Faginas Lago

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2013

Language:

english

File:

PDF, 1.32 MB

english, 2013

16

Ar Solvation Shells in K + –HFBz: From Cluster Rearrangement to Solvation Dynamics

Albertí, M., Lago, N. Faginas, Pirani, F.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.46 MB

english, 2011

17

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

Yeamin, Md Bin, Faginas-Lago, N., Albertí, M., Cuesta, I. G., Sánchez-Marín, J., Sánchez de Merás, A. M. J.

Journal:

Year:

2014

Language:

english

File:

PDF, 889 KB

english, 2014

18

Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water

Faginas-Lago, N., Lombardi, A., Albertí, M., Grossi, G.

Journal:

Journal of Molecular Liquids

Year:

2015

Language:

english

File:

PDF, 778 KB

english, 2015

19

[IEEE 2007 International Conference on Computational Science and its Applications (ICCSA 2007) - Kuala Lampur, Malaysia (2007.08.26-2007.08.29)] 2007 International Conference on Computational Science and its Applications (ICCSA 2007) - Quantum vs Semiclassical Dynamics Approaches from highly symmetric to asymmetric reactions

Lago, Noelia Faginas, Lagana, A., Larranaga, Fermin Huarte

Year:

2007

Language:

english

File:

PDF, 167 KB

english, 2007

20

On the semiclassical initial value calculation of thermal rate coefficients for the N+N[sub 2] reaction

Lago, N. Faginas, Laganá, A., Gargano, R., Barreto, P. R. P.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 155 KB

english, 2006

21

[AIP RAREFIED GAS DYNAMICS: 24th International Symposium on Rarefied Gas Dynamics - Bari (Italy) (10-16 July 2004)] AIP Conference Proceedings - A comparison of semiclassical IVR and exact quantum collinear atom diatom transition probabilities for mixed reactive and non reactive regimes

Faginas Lago, Noelia

Year:

2005

Language:

english

File:

PDF, 452 KB

english, 2005

22

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

Lombardi, A., Faginas-Lago, N., Pacifici, L., Grossi, G.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.60 MB

english, 2015

23

Thermal rate coefficients in collinear versus bent transition state reactions: the N+N 2 case study

Laganà, Antonio, Faginas Lago, Noelia, Rampino, Sergio, Huarte-Larrañaga, Fermín, García, Ernesto

Journal:

Physica Scripta

Year:

2008

Language:

english

File:

PDF, 383 KB

english, 2008

24

Adsorption of Hydrogen Molecules on Carbon Nanotubes using Quantum Chemistry and Molecular Dynamics

faginas-lago, maria noelia, Yeni, Dilara, Huarte-Larrañaga, Fermin, Wang, Yang, Alcami, Manuel, Martin, Fernando

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 1.47 MB

english, 2016

25

Aqueous N-methylacetamide: New analytic potentials and a molecular dynamics study

Faginas-Lago, Noelia, Lombardi, Andrea, Albertí, Margarita

Journal:

Journal of Molecular Liquids

Year:

2016

Language:

english

File:

PDF, 922 KB

english, 2016

26

A force field for acetone: the transition from small clusters to liquid phase investigated by molecular dynamics simulations

Faginas Lago, N., Albertí, M., Lombardi, A., Pirani, F.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2016

Language:

english

File:

PDF, 794 KB

english, 2016

27

Increasing Radical Character of Large [n]cyclacenes Unveiled by Wavefunction Theory

Battaglia, Stefano, Faginas Lago, Noelia, Andrae, Dirk, Evangelisti, Stefano, Leininger, Thierry

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 4.58 MB

english, 2017

28

Silicon-bearing molecules in the shock L1157-B1: first detection of SiS around a Sun-like protostar★

Podio, L., Codella, C., Lefloch, B., Balucani, N., Ceccarelli, C., Bachiller, R., Benedettini, M., Cernicharo, J., Faginas-Lago, N., Fontani, F., Gusdorf, A., Rosi, M.

Journal:

Monthly Notices of the Royal Astronomical Society: Letters

Year:

2017

Language:

english

File:

PDF, 247 KB

english, 2017

29

Modelization of the $$\hbox {H}_{2}$$ H 2 adsorption on graphene and molecular dynamics simulation

Faginas-Lago, N., Yeamin, Md Bin, Sánchez-Marín, J., Cuesta, I. G., Albertí, M., Sánchez de Merás, Alfredo

Journal:

Theoretica Chimica Acta

Year:

2017

Language:

english

File:

PDF, 1.58 MB

english, 2017

30

N 3 − $_{3}^{-}$ azide anion confined inside finite-size carbon nanotubes

Battaglia, Stefano, Evangelisti, Stefano, Faginas-Lago, Noelia, Leininger, Thierry

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 4.11 MB

english, 2017

31

A theoretical study on cyclacenes: Analytical tight-binding approach

Battaglia, Stefano, Le, Hai-Anh, Bendazzoli, Gian Luigi, Faginas-Lago, Noelia, Leininger, Thierry, Evangelisti, Stefano

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 1.43 MB

english, 2018

32

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 S 2

Rosi, Marzio, Mancini, Luca, Skouteris, Dimitrios, Ceccarelli, Cecilia, Faginas Lago, Noelia, Podio, Linda, Codella, Claudio, Lefloch, Bertrand, Balucani, Nadia

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 1010 KB

english, 2018

33

Nanostructure Selectivity for Molecular Adsorption and Separation: The Case of Graphyne Layers

Apriliyanto, Yusuf Bramastya, Faginas Lago, Maria Noelia, Lombardi, Andrea, Evangelisti, Stefano, Bartolomei, Massimiliano, Leininger, Thierry, Pirani, Fernando

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 3.01 MB

english, 2018

34

Interstellar dimethyl ether gas-phase formation: a quantum chemistry and kinetics study

Skouteris, Dimitrios, Balucani, Nadia, Ceccarelli, Cecilia, Faginas Lago, Noelia, Codella, Claudio, Falcinelli, Stefano, Rosi, Marzio

Journal:

Monthly Notices of the Royal Astronomical Society

Year:

2019

Language:

english

File:

PDF, 2.30 MB

english, 2019

35

Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

Vekeman, J., G. Cuesta, I., Faginas-Lago, N., Wilson, J., Sánchez-Marín, J., Sánchez de Merás, A.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.94 MB

english, 2018

36

Dimerization of methanimine and its charged species in the atmosphere of Titan and interstellar/cometary ice analogs

Skouteris, Dimitrios, Balucani, Nadia, Faginas-Lago, Noelia, Falcinelli, Stefano, Rosi, Marzio

Journal:

Astronomy and Astrophysics

Year:

2015

File:

PDF, 2.91 MB

2015

37

Dimerization of methanimine and its charged species in the atmosphere of Titan and interstellar/cometary ice analogs

Skouteris, Dimitrios, Balucani, Nadia, Faginas-Lago, Noelia, Falcinelli, Stefano, Rosi, Marzio

Journal:

Astronomy and Astrophysics

Year:

2015

Language:

english

File:

PDF, 2.91 MB

english, 2015

38

[AIP COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1 - ()] AIP Conference Proceedings - Structural Order in Water: Comparison between the Spectral Analysis of Raman Data and Molecular Dynamics Results

Faginas Lago, N., Paolantoni, M., Laganá, A., Alberti, M., Simos, Theodore E., Maroulis, George

Year:

2007

Language:

english

File:

PDF, 891 KB

english, 2007

39

An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

Rosi, Marzio, Skouteris, Dimitris, Balucani, Nadia, Nappi, Caterina, Faginas Lago, Noelia, Pacifici, Leonardo, Falcinelli, Stefano, Stranges, Domenico

Journal:

Frontiers in Chemistry

Year:

2019

Language:

english

File:

PDF, 3.68 MB

english, 2019

40

Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study

Vekeman, Jelle, Faginas-Lago, Noelia, Lombardi, Andrea, Sánchez de Merás, Alfredo, García Cuesta, Inmaculada, Rosi, Marzio

Journal:

Frontiers in Chemistry

Year:

2019

File:

PDF, 1.28 MB

2019

41

A Novel Intermolecular Potential to Describe the Interaction Between the Azide Anion and Carbon Nanotubes

Battaglia, Stefano, Evangelisti, Stefano, Leininger, Thierry, Pirani, Fernando, Faginas-Lago, Noelia

Journal:

Diamond and Related Materials

Year:

2019

Language:

english

File:

PDF, 6.89 MB

english, 2019

42

Two-Dimensional Diamine-Linked Covalent Organic Frameworks for CO2/N2 Capture and Separation: Theoretical Modeling and Simulations

Apriliyanto, Yusuf Bramastya, Darmawan, Noviyan, Faginas Lago, Maria Noelia, Lombardi, Andrea

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 2.33 MB

2020

43

Foreword

Riganelli, Antonio, Faginas Lago, Noelia

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2002

File:

PDF, 55 KB

2002

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