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Substantial breakdown of the hydrogen-bonding network, local density inhomogeneities and fluid-liquid structural transitions in supercritical octanol-1: A molecular dynamics investigation

The Journal of chemical physics, 2024-07, Vol.161 (4)

Skarmoutsos, Ioannis

2024

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Li+ Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonate Electrolytes

Journal of physical chemistry. C, 2015-03, Vol.119 (9), p.4502-4515

2015

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Solvent and Salt Effect on Lithium Ion Solvation and Contact Ion Pair Formation in Organic Carbonates: A Quantum Chemical Perspective

Journal of physical chemistry. C, 2018-11, Vol.122 (45), p.25930-25939

2018

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Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide–water mixtures

The Journal of chemical physics, 2024-05, Vol.160 (18)

2024

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The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective

The Journal of chemical physics, 2019-03, Vol.150 (12), p.124506-124506

2019

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The importance of timescale for hydrogen bonding in imidazolium chloride ionic liquids

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (8), p.3675-3685

2014

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Structure and dynamics of liquid CS2: Going from ambient to elevated pressure conditions

The Journal of chemical physics, 2016-10, Vol.145 (15), p.154505-154505

2016

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Peculiar Molecular Shape and Size Dependence of the Dynamics of Fluids Confined in a Small-Pore Metal–Organic Framework

The journal of physical chemistry letters, 2018-06, Vol.9 (11), p.3014-3020

2018

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Structural and dipolar fluctuations in liquid water: A Car–Parrinello molecular dynamics study

Chemical physics letters, 2016-03, Vol.648, p.102-108

2016

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On the interplay between the local structure and dynamics in low concentration mixtures of H2O and HOD in the [Emim+][TF2N−] room temperature ionic liquid

Journal of molecular liquids, 2019-09, Vol.289, p.111135, Article 111135

2019

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The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions

The journal of physical chemistry letters, 2016-09, Vol.7 (18), p.3554-3559

2016

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Confinement Effects on the Properties of Polar Hydrogen-Bonded Fluids: A Showcase on Methanol Adsorbed in Three-Dimensional Pillared Graphene and Carbon Nanotube Networks

Journal of physical chemistry. C, 2020-10, Vol.124 (42), p.22959-22971

2020

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Hydrogen bond, electron donor-acceptor dimer, and residence dynamics in supercritical CO2-ethanol mixtures and the effect of hydrogen bonding on single reorientational and translational dynamics: A molecular dynamics simulation study

The Journal of chemical physics, 2010-07, Vol.133 (1)

2010

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On Ion and Molecular Polarization of Halides in Water

Journal of chemical theory and computation, 2009-06, Vol.5 (6), p.1449-1453

2009

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CF4 Capture and Separation of CF4–SF6 and CF4–N2 Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal–Organic Frameworks: A Computational Study

ACS omega, 2022-03, Vol.7 (8), p.6691-6699

2022

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Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water

The Journal of chemical physics, 2010-02, Vol.132 (7), p.074502-074502

2010

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Solvation structure and dynamics of favipiravir in supercritical CO2. A molecular dynamics investigation

Journal of molecular liquids, 2023-12, Vol.392, p.123512, Article 123512

2023

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Local density augmentation and dynamic properties of hydrogen-and non-hydrogen-bonded supercritical fluids: A molecular dynamics study

The Journal of chemical physics, 2007-01, Vol.126 (4), p.044503-044503-16

2007

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Solvation Structure and Dynamics of cis- and trans-1,2 Dichloroethene Isomers in Supercritical Carbon Dioxide. A Molecular Dynamics Simulation Study

The journal of physical chemistry. B, 2011-10, Vol.115 (42), p.12098-12107

2011

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Investigation of the local composition enhancement and related dynamics in supercritical CO2-cosolvent mixtures via computer simulation: the case of ethanol in CO2

The Journal of chemical physics, 2007-06, Vol.126 (22), p.224503-224503

2007

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Local Structural Effects and Related Dynamics in Supercritical Ethanol. 1. Mechanisms of Local Density Reorganization and Residence Dynamics

The journal of physical chemistry. B, 2009-07, Vol.113 (26), p.8887-8897

2009

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Hydration structure and dynamics, ultraviolet–visible and fluorescence spectra of caffeine in ambient liquid water. A combined classical molecular dynamics and quantum chemical study

Journal of molecular liquids, 2023-12, Vol.391, p.123220, Article 123220

2023

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Highly Efficient Rare-Earth-Based Metal–Organic Frameworks for Water Adsorption: A Molecular Modeling Approach

Journal of physical chemistry. C, 2019-11, Vol.123 (44), p.26989-26999

2019

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Highly tunable sulfur hexafluoride separation by interpenetration control in metal organic frameworks

Microporous and mesoporous materials, 2019-06, Vol.281, p.44-49

2019

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B-lymphocytic infiltration of the prostate to a patient with chronic lymphocytic leukemia. A case report

Archivio italiano di urologia, andrologia, 2017-03, Vol.89 (1), p.83

2017

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Substantial breakdown of the hydrogen-bonding network, local density inhomogeneities and fluid-liquid structural transitions in supercritical octanol-1: A molecular dynamics investigation

Li+ Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonate Electrolytes

Solvent and Salt Effect on Lithium Ion Solvation and Contact Ion Pair Formation in Organic Carbonates: A Quantum Chemical Perspective

Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide–water mixtures

The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective

The importance of timescale for hydrogen bonding in imidazolium chloride ionic liquids

Structure and dynamics of liquid CS2: Going from ambient to elevated pressure conditions

Peculiar Molecular Shape and Size Dependence of the Dynamics of Fluids Confined in a Small-Pore Metal–Organic Framework

Structural and dipolar fluctuations in liquid water: A Car–Parrinello molecular dynamics study

On the interplay between the local structure and dynamics in low concentration mixtures of H2O and HOD in the [Emim+][TF2N−] room temperature ionic liquid

The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions

Confinement Effects on the Properties of Polar Hydrogen-Bonded Fluids: A Showcase on Methanol Adsorbed in Three-Dimensional Pillared Graphene and Carbon Nanotube Networks

Hydrogen bond, electron donor-acceptor dimer, and residence dynamics in supercritical CO2-ethanol mixtures and the effect of hydrogen bonding on single reorientational and translational dynamics: A molecular dynamics simulation study

On Ion and Molecular Polarization of Halides in Water

CF4 Capture and Separation of CF4–SF6 and CF4–N2 Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal–Organic Frameworks: A Computational Study

Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water

Solvation structure and dynamics of favipiravir in supercritical CO2. A molecular dynamics investigation

Local density augmentation and dynamic properties of hydrogen-and non-hydrogen-bonded supercritical fluids: A molecular dynamics study

Solvation Structure and Dynamics of cis- and trans-1,2 Dichloroethene Isomers in Supercritical Carbon Dioxide. A Molecular Dynamics Simulation Study

Investigation of the local composition enhancement and related dynamics in supercritical CO2-cosolvent mixtures via computer simulation: the case of ethanol in CO2

Local Structural Effects and Related Dynamics in Supercritical Ethanol. 1. Mechanisms of Local Density Reorganization and Residence Dynamics

Hydration structure and dynamics, ultraviolet–visible and fluorescence spectra of caffeine in ambient liquid water. A combined classical molecular dynamics and quantum chemical study

Highly Efficient Rare-Earth-Based Metal–Organic Frameworks for Water Adsorption: A Molecular Modeling Approach

Highly tunable sulfur hexafluoride separation by interpenetration control in metal organic frameworks

B-lymphocytic infiltration of the prostate to a patient with chronic lymphocytic leukemia. A case report

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