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A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums

International journal of molecular sciences, 2019-12, Vol.21 (1), p.277

2019

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Anomalously soft dynamics of water in a nanotube: A revelation of nanoscale confinement

Physical review letters, 2004-07, Vol.93 (3), p.035503.1-035503.4, Article 035503

2004

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Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability

The journal of physical chemistry. B, 2004-08, Vol.108 (32), p.11877-11881

2004

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Intra-Cage Structure, Vibrations and Tetrahedral-Site Hopping of H2 and D2 in Doubly-Occupied 51264 Cages in sII Clathrate Hydrates from Path-Integral and Classical Molecular Dynamics

Applied sciences, 2021-01, Vol.11 (1), p.54

2021

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Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study

International journal of molecular sciences, 2016-07, Vol.17 (7), p.1133-1133

2016

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The properties of ion-water clusters. I. The protonated 21-water cluster

The Journal of chemical physics, 2005-08, Vol.123 (8), p.084309-084309-9

2005

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Hydrogen Intramolecular Stretch Redshift in the Electrostatic Environment of Type II Clathrate Hydrates from Schrödinger Equation Treatment

Applied sciences, 2020-12, Vol.10 (23), p.8504

2020

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Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory

Crystals (Basel), 2020-01, Vol.10 (1), p.40

2020

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Transprotein-Electropore Characterization: A Molecular Dynamics Investigation on Human AQP4

ACS omega, 2018-11, Vol.3 (11), p.15361-15369

2018

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Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

The Journal of chemical physics, 2018-03, Vol.148 (10), p.102323-102323

2018

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Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects

Physical chemistry chemical physics : PCCP, 2016-12, Vol.19 (1), p.717-728

2016

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Crystal Structure Prediction via Basin-Hopping Global Optimization Employing Tiny Periodic Simulation Cells, with Application to Water–Ice

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3889-3900

2019

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Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models

The Journal of chemical physics, 2016-04, Vol.144 (16), p.164503-164503

2016

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Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice I c

Physical chemistry chemical physics : PCCP, 2018-03, Vol.20 (12), p.8042-8053

2018

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Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice Ic

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (12), p.8042-8053

2018

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Vibrational Modes of Hydrogen Hydrates: A First-Principles Molecular Dynamics and Raman Spectra Study

Journal of physical chemistry. C, 2017-02, Vol.121 (7), p.3690-3696

2017

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Electropumping of Water Through Human Aquaporin 4 by Circularly Polarized Electric Fields: Dramatic Enhancement and Control Revealed by Non-Equilibrium Molecular Dynamics

The journal of physical chemistry letters, 2017-10, Vol.8 (19), p.4646-4651

2017

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Communication: Librational dynamics in water, sI and sII clathrate hydrates, and ice Ih: Molecular-dynamics insights

The Journal of chemical physics, 2016-02, Vol.144 (5), p.051101-051101

2016

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Electro-suppression of water nano-droplets’ solidification in no man’s land: Electromagnetic fields’ entropic trapping of supercooled water

The Journal of chemical physics, 2018-01, Vol.148 (4), p.044503-044503

2018

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Does Local Structure Bias How a Crystal Nucleus Evolves?

The journal of physical chemistry letters, 2018-12, Vol.9 (24), p.6991-6998

2018

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Classical and path-integral molecular-dynamics study on liquid water and ice melting using non-empirical TTM2.1-F model

Molecular physics, 2019-11, Vol.117 (22), p.3241-3253

2019

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Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics study

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (6), p.3339-3346

2019

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Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study

The Journal of chemical physics, 2018-12, Vol.149 (24), p.245102-245102

2018

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Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface

The Journal of chemical physics, 2002-01, Vol.116 (4), p.1479-1492

2002

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The properties of ion-water clusters. II. Solvation structures of Na + , Cl − , and H + clusters as a function of temperature

The Journal of chemical physics, 2006-01, Vol.124 (2), p.024327-024327-9

2006

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A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums

Anomalously soft dynamics of water in a nanotube: A revelation of nanoscale confinement

Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability

Intra-Cage Structure, Vibrations and Tetrahedral-Site Hopping of H2 and D2 in Doubly-Occupied 51264 Cages in sII Clathrate Hydrates from Path-Integral and Classical Molecular Dynamics

Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study

The properties of ion-water clusters. I. The protonated 21-water cluster

Hydrogen Intramolecular Stretch Redshift in the Electrostatic Environment of Type II Clathrate Hydrates from Schrödinger Equation Treatment

Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory

Transprotein-Electropore Characterization: A Molecular Dynamics Investigation on Human AQP4

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects

Crystal Structure Prediction via Basin-Hopping Global Optimization Employing Tiny Periodic Simulation Cells, with Application to Water–Ice

Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models

Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice I c

Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice Ic

Vibrational Modes of Hydrogen Hydrates: A First-Principles Molecular Dynamics and Raman Spectra Study

Electropumping of Water Through Human Aquaporin 4 by Circularly Polarized Electric Fields: Dramatic Enhancement and Control Revealed by Non-Equilibrium Molecular Dynamics

Communication: Librational dynamics in water, sI and sII clathrate hydrates, and ice Ih: Molecular-dynamics insights

Electro-suppression of water nano-droplets’ solidification in no man’s land: Electromagnetic fields’ entropic trapping of supercooled water

Does Local Structure Bias How a Crystal Nucleus Evolves?

Classical and path-integral molecular-dynamics study on liquid water and ice melting using non-empirical TTM2.1-F model

Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics study

Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study

Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface

The properties of ion-water clusters. II. Solvation structures of Na + , Cl − , and H + clusters as a function of temperature

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