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Frontiers in molecular simulation of solvated ions, molecules and interfaces

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.1393-1396

2020

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Wrapping Up Hydrophobic Hydration: Locality Matters

The journal of physical chemistry letters, 2020-06, Vol.11 (12), p.4809-4816

2020

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Graph theory for automatic structural recognition in molecular dynamics simulations

The Journal of chemical physics, 2018-11, Vol.149 (18), p.184102-184102

2018

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Ab Initio Molecular Dynamics Study of the AlOOH Boehmite/Water Interface: Role of Steps in Interfacial Grotthus Proton Transfers

Journal of physical chemistry. C, 2012-06, Vol.116 (23), p.12514-12524

2012

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Unravelling the Conformational Dynamics of the Aqueous Alanine Dipeptide with First-Principle Molecular Dynamics

The journal of physical chemistry. B, 2009-07, Vol.113 (30), p.10059-10062

Gaigeot, M.-P

2009

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Extracting effective normal modes from equilibrium dynamics at finite temperature

The Journal of chemical physics, 2006-10, Vol.125 (14), p.144106-144106-14

2006

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Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations

Journal of chemical theory and computation, 2005-09, Vol.1 (5), p.772-789

2005

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Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase

Physical review letters, 2011-07, Vol.107 (2), p.023202-023202, Article 023202

2011

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Alanine Polypeptide Structural Fingerprints at Room Temperature: What Can Be Gained from Non-Harmonic Car−Parrinello Molecular Dynamics Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (51), p.13507-13517

Gaigeot, M.-P

2008

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Vibrational Spectra of Small Protonated Peptides from Finite Temperature MD Simulations and IRMPD Spectroscopy

Journal of chemical theory and computation, 2009-04, Vol.5 (4), p.1068-1078

2009

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Infrared Predissociation Vibrational Spectroscopy of Li+(H2O)3–4Ar0,1 Reanalyzed Using Density Functional Theory Molecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (11), p.2468-2474

2015

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Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine

Journal of chemical theory and computation, 2009-09, Vol.5 (9), p.2388-2400

2009

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Resonant infrared multiphoton dissociation spectroscopy of gas-phase protonated peptides. Experiments and Car-Parrinello dynamics at 300 K

Physical chemistry chemical physics : PCCP, 2007-01, Vol.9 (24), p.3082-3097

2007

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Ab Initio Molecular Dynamics of Protonated Dialanine and Comparison to Infrared Multiphoton Dissociation Experiments

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-07, Vol.110 (28), p.8802-8810

2006

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Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: Direct and indirect effects

Mutation research, 2010-04, Vol.704 (1), p.45-53

2010

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Formation of the OOH radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics

Journal of inorganic biochemistry, 2013-11, Vol.128, p.164-173

2013

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Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

Journal of molecular modeling, 2014-05, Vol.20 (5), p.2221-2221, Article 2221

2014

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Proton Transfers Induced by Lead(II) in a Uracil Nucleobase: A Study Based on Quantum Chemistry Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-10, Vol.110 (41), p.11684-11694

2006

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A multi-scale ab initio theoretical study of the production of free radicals in swift ion tracks in liquid water

Journal of physics. B, Atomic, molecular, and optical physics, 2007-01, Vol.40 (1), p.1-12

2007

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Theoretical investigation of the ultrafast dissociation of core-ionized water and uracil molecules immersed in liquid water

The European physical journal. D, Atomic, molecular, and optical physics, 2010-10, Vol.60 (1), p.77-83

2010

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Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

Journal of physics. Condensed matter, 2014-06, Vol.26 (24), p.240301-240301

2014

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Ionization and fragmentation of water clusters by fast highly charged ions

Journal of physics. B, Atomic, molecular, and optical physics, 2009-04, Vol.42 (7), p.075101

2009

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Ultrafast non-adiabatic fragmentation dynamics of doubly charged uracil in gas and liquid phase

Journal of physics. Conference series, 2012-11, Vol.388 (10), p.102055-1

2012

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High energy conformers of M+(APE)(H2O)0–1Ar0–1 clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy

Physical chemistry chemical physics : PCCP, 2014, Vol.16 (26), p.13086-13095

2014

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An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line

Biochimie, 2006-11, Vol.88 (11), p.1619-1629

2006

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Frontiers in molecular simulation of solvated ions, molecules and interfaces

Wrapping Up Hydrophobic Hydration: Locality Matters

Graph theory for automatic structural recognition in molecular dynamics simulations

Ab Initio Molecular Dynamics Study of the AlOOH Boehmite/Water Interface: Role of Steps in Interfacial Grotthus Proton Transfers

Unravelling the Conformational Dynamics of the Aqueous Alanine Dipeptide with First-Principle Molecular Dynamics

Extracting effective normal modes from equilibrium dynamics at finite temperature

Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations

Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase

Alanine Polypeptide Structural Fingerprints at Room Temperature: What Can Be Gained from Non-Harmonic Car−Parrinello Molecular Dynamics Simulations

Vibrational Spectra of Small Protonated Peptides from Finite Temperature MD Simulations and IRMPD Spectroscopy

Infrared Predissociation Vibrational Spectroscopy of Li+(H2O)3–4Ar0,1 Reanalyzed Using Density Functional Theory Molecular Dynamics

Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine

Resonant infrared multiphoton dissociation spectroscopy of gas-phase protonated peptides. Experiments and Car-Parrinello dynamics at 300 K

Ab Initio Molecular Dynamics of Protonated Dialanine and Comparison to Infrared Multiphoton Dissociation Experiments

Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: Direct and indirect effects

Formation of the OOH radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

Proton Transfers Induced by Lead(II) in a Uracil Nucleobase: A Study Based on Quantum Chemistry Calculations

A multi-scale ab initio theoretical study of the production of free radicals in swift ion tracks in liquid water

Theoretical investigation of the ultrafast dissociation of core-ionized water and uracil molecules immersed in liquid water

Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

Ionization and fragmentation of water clusters by fast highly charged ions

Ultrafast non-adiabatic fragmentation dynamics of doubly charged uracil in gas and liquid phase

High energy conformers of M+(APE)(H2O)0–1Ar0–1 clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy

An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line

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