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Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions

International journal of molecular sciences, 2022-12, Vol.23 (24), p.15949

2022

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Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics

The Journal of chemical physics, 2016-11, Vol.145 (20), p.205101-205101

2016

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Investigation of Dipolar Response of the Hydrated Hen-Egg White Lysozyme Complex under Externally Applied Electric Fields: Insights from Non-equilibrium Molecular Dynamics

The journal of physical chemistry. B, 2022-02, Vol.126 (4), p.858-868

2022

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Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation

Journal of physical chemistry. C, 2022-04, Vol.126 (13), p.6075-6081

2022

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Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics study

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (1), p.318-329

2017

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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, 2018-03, Vol.20 (12), p.8042-8053

2018

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Role of Hydration Layer in Dynamical Transition in Proteins: Insights from Translational Self-Diffusivity

The journal of physical chemistry. B, 2016-12, Vol.120 (47), p.12031-12039

2016

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Pressure-Induced Densification of Ice Ih under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models

The journal of physical chemistry letters, 2018-09, Vol.9 (18), p.5267-5274

2018

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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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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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Pressure-Induced Densification of Ice I h under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models

The journal of physical chemistry letters, 2018-09, Vol.9 (18), p.5267-5274

2018

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Microbial Stabilization and Kinetic Enhancement of Marine Methane Hydrates

Geomicrobiology journal, 2020-03, Vol.37 (3), p.279-286

2020

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Microbial stabilisation and kinetic enhancement of marine methane hydrates in both deionised- and sea-water

Petroleum, 2021-12, Vol.7 (4), p.402-406

2021

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Role of CSL Boundaries on Displacement Cascades in β-SiC

MRS proceedings, 2013, Vol.1514 (1), p.43-48

2013

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Waxing and waning of dynamical heterogeneity in the superionic state

Physical review. E, Statistical, nonlinear, and soft matter physics, 2014-01, Vol.89 (1), p.010301-010301, Article 010301

2014

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Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice IcElectronic supplementary information (ESI) available: Remarks on external and intrinsic electric-field intensities, additional simulation details, dipole distributions, aspect ratios, moment-of-inertia eigenvalues, cross-sectional views, RDF analysis, proton ordering, evolution of ice-likeness and polymorph-likeness during electro-freezing and field withdrawal, and comments on residual stability upon removal of extern

2018-03

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Infrared spectra and density of states at the interface between water and protein: Insights from classical molecular dynamics

Chemical physics letters, 2020-10, Vol.757, p.137867, Article 137867

2020

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Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05601f

2016-12

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Cascade Overlap in hcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations

MRS proceedings, 2013, Vol.1514, p.37-42

2013

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Cascade Overlap inhcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations

MRS proceedings, 2013, Vol.1514 (1)

2013

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Room-temperature d0 ferromagnetism in carbon-doped Y2O3 for spintronic applications: A density functional theory study

Physical review. B, 2018-05, Vol.97 (18)

2018

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Room-temperature d 0 ferromagnetism in carbon-doped Y 2 O 3 for spintronic applications: A density functional theory study

Physical review. B, 2018-05, Vol.97 (18), Article 184411

2018

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Ice-Amorphization of Supercooled Water Nanodroplets in No Man’s Land

ACS earth and space chemistry, 2017-06, Vol.1 (4), p.187-196

2017

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Displacement cascades in twist and tilt grain boundaries in Fe-bicrystal: Molecular dynamics studies

AIP Conference Proceedings, 2015, Vol.1665 (1)

2015

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Role of {Sigma}5, (210), [001] CSL boundary on displacement cascade in bcc Fe

AIP conference proceedings, 2012-06, Vol.1447 (1)

2012

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Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions

Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics

Investigation of Dipolar Response of the Hydrated Hen-Egg White Lysozyme Complex under Externally Applied Electric Fields: Insights from Non-equilibrium Molecular Dynamics

Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation

Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics study

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

Role of Hydration Layer in Dynamical Transition in Proteins: Insights from Translational Self-Diffusivity

Pressure-Induced Densification of Ice Ih under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models

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

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

Pressure-Induced Densification of Ice I h under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models

Microbial Stabilization and Kinetic Enhancement of Marine Methane Hydrates

Microbial stabilisation and kinetic enhancement of marine methane hydrates in both deionised- and sea-water

Role of CSL Boundaries on Displacement Cascades in β-SiC

Waxing and waning of dynamical heterogeneity in the superionic state

Infrared spectra and density of states at the interface between water and protein: Insights from classical molecular dynamics

Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05601f

Cascade Overlap in hcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations

Cascade Overlap inhcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations

Room-temperature d0 ferromagnetism in carbon-doped Y2O3 for spintronic applications: A density functional theory study

Room-temperature d 0 ferromagnetism in carbon-doped Y 2 O 3 for spintronic applications: A density functional theory study

Ice-Amorphization of Supercooled Water Nanodroplets in No Man’s Land

Displacement cascades in twist and tilt grain boundaries in Fe-bicrystal: Molecular dynamics studies

Role of {Sigma}5, (210), [001] CSL boundary on displacement cascade in bcc Fe

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