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I

Ioannis Skarmoutsos

istituto nazionale per la fisica della materia (infm-cnr)

H指数:22

被引数:1,375

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Molecular Dynamics of High-Pressure Liquid Water: Going from Ambient to Near-Critical Temperatures

高压液态水的分子动力学：从环境温度到近临界温度

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2025-04-210

PRE

A comprehensive molecular dynamics simulation of plastic and liquid succinonitrile: Structural, dynamic, and dielectric properties

塑料和液体丁二腈的综合分子动力学模拟: 结构，动力学和介电特性

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-11-010

PRE

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

超临界octanol-1中氢键网络的实质性破坏，局部密度不均匀性和流体-液体结构转变: 分子动力学研究

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-07-261

PRE

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

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-05-081

PRE

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

IF5.2

2023-12-015

PRE

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

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2023-12-013

PRE

Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2022-11-011

OAAI

Using Car-Parrinello simulations and microscopic order descriptors to reveal two locally favored structures with distinct molecular dipole moments and dynamics in ambient liquid water

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2022-10-018

OAAI

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

IF4.3

2022-02-1613

OAAI

The Polar Cosolvent Effect on Caffeine Solvation in Supercritical CO2-Ethanol Mixtures: A Molecular Modeling Approach

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

IF3.9

2021-07-2815

PREAI

The Impact of Ionic Liquid Loading in Three-Dimensional Carbon Nanotube Networks on the Separation of CO2/CH4 Fluid Mixtures: Insights from Molecular Simulations

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2021-06-103

PREAI

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

IF3.2

2020-09-085

PREAI

Hydration Structure and Dynamics of the Favipiravir Antiviral Drug: A Molecular Modelling Approach

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

IF3.8

2020-07-303

OAAI

Solvation structure and dynamics of the dimethylammonium cation diluted in liquid water: A molecular dynamics approach

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-06-153

OAAI

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

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2019-10-1420

PREAI

A study of Ar-N2 supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2019-09-013

OAAI

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

IF5.2

2019-09-017

PREAI

CO2 Capture Using the SIFSIX-2-Cu-i Metal-Organic Framework: A Computational Approach

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2017-12-0518

PREAI

Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water

JOURNAL OF SUPERCRITICAL FLUIDS

IF4.4

2017-12-0153

OAAI

Local structure and translational dynamics of NMF (N-methylformamide)-DMF (N,N-dimethylformamide) mixtures, via molecular dynamics simulation

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2017-01-014

PREAI