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Challenges in large scale quantum mechanical calculations

Wiley interdisciplinary reviews. Computational molecular science, 2017-01, Vol.7 (1), p.n/a

2017

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Chitosan Polysaccharides from a Polarizable Multiscale Approach

ACS omega, 2023-10, Vol.8 (39), p.35592-35607

2023

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Simulated Solvation of Organic Ions II: Study of Linear Alkylated Carboxylate Ions in Water Nanodrops and in Liquid Water. Propensity for Air/Water Interface and Convergence to Bulk Solvation Properties

The journal of physical chemistry. B, 2015-09, Vol.119 (36), p.12094-12107

2015

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Extrapolating Single Organic Ion Solvation Thermochemistry from Simulated Water Nanodroplets

The journal of physical chemistry. B, 2016-09, Vol.120 (35), p.9402-9409

2016

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Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations

The Journal of chemical physics, 2008-06, Vol.128 (24), p.244504-244504

2008

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Structure and Spectromagnetic Properties of the Superoxide Radical Adduct of DMPO in Water: Elucidation by Theoretical Investigations

The journal of physical chemistry. B, 2010-09, Vol.114 (36), p.11793-11803

2010

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The multi-scale polarizable pseudo-particle solvent coarse-grained approach: From NaCl salt solutions to polyelectrolyte hydration

The Journal of chemical physics, 2024-05, Vol.160 (20)

2024

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Concerted Protonation of Key Histidines Triggers Membrane Interaction of the Diphtheria Toxin T Domain

The Journal of biological chemistry, 2007-08, Vol.282 (33), p.24239-24245

2007

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Early Steps in the O 2 Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-12, Vol.127 (48), p.10104-10117

2023

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Early Steps in the O2 Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-12, Vol.127 (48), p.10104-10117

2023

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A Scalable and Efficient Approach to Polarizable Force Fields in Molecular Dynamics Simulations

Biophysical journal, 2018-02, Vol.114 (3), p.675a-675a

2018

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Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and cabroxylates in aqueous environment

Journal of computational chemistry, 2019-01, Vol.49, p.1209-1218

2019

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Relation between cooperative effects in cyclic water, methanol/water, and methanol trimers and hydrogen bonds in methanol/water, ethanol/water, and dimethylether/water heterodimers

The Journal of chemical physics, 1998-05, Vol.108 (17), p.7141-7151

1998

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Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22, p.2343-2350

2020

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A pairwise and two many-body models for water: Influence of nonpairwise effects upon the stability and geometry of (H2O)n cyclic (n=3–6) and cagelike (n=6–20) clusters

The Journal of chemical physics, 1997-12, Vol.107 (21), p.9105-9116

1997

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Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?

Chemical physics letters, 2015-01, Vol.618, p.168-173

2015

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The fast multipole method and point dipole moment polarizable force fields

The Journal of chemical physics, 2015-01, Vol.142 (2), p.024109-024109

2015

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Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation self-consistent engine

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (4), p.2343-235

2020

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Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors

The Journal of chemical physics, 2023-06, Vol.158 (21)

2023

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Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4079-4088

2017

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A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics

Journal of computational chemistry, 2013-05, Vol.34 (13), p.1112-1124

2013

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Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects

Journal of computational chemistry, 2011-09, Vol.32 (12), p.2664-2678

2011

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Improving the description of solvent pairwise interactions using local solute/solvent three‐body functions. The case of halides and carboxylates in aqueous environment

Journal of computational chemistry, 2019-04, Vol.40 (11), p.1209-1218

2019

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Simulated solvation of organic ions II: Study of linear alkylated

The journal of physical chemistry. B, 2015-08, Vol.119, p.12094-12107

2015

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Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions

Journal of computational chemistry, 2013-04, Vol.34 (9), p.707-719

2013

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Challenges in large scale quantum mechanical calculations

Chitosan Polysaccharides from a Polarizable Multiscale Approach

Simulated Solvation of Organic Ions II: Study of Linear Alkylated Carboxylate Ions in Water Nanodrops and in Liquid Water. Propensity for Air/Water Interface and Convergence to Bulk Solvation Properties

Extrapolating Single Organic Ion Solvation Thermochemistry from Simulated Water Nanodroplets

Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations

Structure and Spectromagnetic Properties of the Superoxide Radical Adduct of DMPO in Water: Elucidation by Theoretical Investigations

The multi-scale polarizable pseudo-particle solvent coarse-grained approach: From NaCl salt solutions to polyelectrolyte hydration

Concerted Protonation of Key Histidines Triggers Membrane Interaction of the Diphtheria Toxin T Domain

Early Steps in the O 2 Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA

Early Steps in the O2 Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA

A Scalable and Efficient Approach to Polarizable Force Fields in Molecular Dynamics Simulations

Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and cabroxylates in aqueous environment

Relation between cooperative effects in cyclic water, methanol/water, and methanol trimers and hydrogen bonds in methanol/water, ethanol/water, and dimethylether/water heterodimers

Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine

A pairwise and two many-body models for water: Influence of nonpairwise effects upon the stability and geometry of (H2O)n cyclic (n=3–6) and cagelike (n=6–20) clusters

Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?

The fast multipole method and point dipole moment polarizable force fields

Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation self-consistent engine

Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics

Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects

Improving the description of solvent pairwise interactions using local solute/solvent three‐body functions. The case of halides and carboxylates in aqueous environment

Simulated solvation of organic ions II: Study of linear alkylated

Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions

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