Molecular dynamics simulation of CO2 hydrate growth in salt water

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

(2022) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Dynamics Simulation of CO2 Hydrate Growth and Intermolecular Weak Interaction Analysis

(2022) Xianwu Jing et al.   CHEMISTRY AND TECHNOLOGY OF FUELS AND OILS

Molecular Dynamics Simulation to Uncover the Mechanisms of Protein Instability During Freezing

(2021) Tibo Duran et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Molecular simulation study of methane hydrate formation mechanism in NaCl solutions with different concentrations

(2021) Jiafang Xu et al.   CHEMICAL PHYSICS

Effects of Layer-charge Distribution of 2:1 Clay Minerals on Methane Hydrate Formation: A Molecular Dynamics Simulation Study

(2020) Yun Li et al.   LANGMUIR

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations on dissociation of CO2 hydrate in the presence of inhibitor

(2020) Ni Liu et al.   CHEMICAL PHYSICS

Molecular Dynamics Simulation of Methane Hydrate Decomposition in the Presence of Alcohol Additives

(2019) Xiaoliang Sun et al.   CHEMPHYSCHEM

New insights into methane hydrate dissociation: Utilization of molecular dynamics strategy

(2019) Javad Kondori et al.   FUEL

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

(2019) Saeedreza Emamian et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular dynamics simulation of the aggregation phenomenon in the late stages of silica materials preparation

(2018) Reza Gholizadeh et al.   CHEMICAL ENGINEERING SCIENCE

Carbon capture and storage (CCS): the way forward

(2018) Mai Bui et al.   Energy & Environmental Science

Decomposition of CH4 hydrate: effects of temperature and salt from molecular simulations

(2018) Fengfeng Gao et al.   MOLECULAR SIMULATION

Molecular dynamics simulation of methane hydrate formation in presence and absence of amino acid inhibitors

(2018) Mitra Maddah et al.   JOURNAL OF MOLECULAR LIQUIDS

Inherent potential of steelmaking to contribute to decarbonisation targets via industrial carbon capture and storage

(2018) Sicong Tian et al.   Nature Communications

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

(2017) Corentin Lefebvre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The effects of ice on methane hydrate nucleation: a microcanonical molecular dynamics study

(2017) Zhengcai Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Overview: Nucleation of clathrate hydrates

(2016) Pramod Warrier et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

(2015) Michael J. Robertson et al.   Journal of Chemical Theory and Computation

The biological function of an insect antifreeze protein simulated by molecular dynamics

(2015) Michael J Kuiper et al.   eLife

An overview of current status of carbon dioxide capture and storage technologies

(2014) Dennis Y.C. Leung et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Molecular Dynamics Study on the Growth of Structure I Methane Hydrate in Aqueous Solution of Sodium Chloride

(2012) Yen-Tien Tung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Diffraction-enhanced X-ray imaging under low-temperature conditions: non-destructive observations of clathrate gas hydrates

(2012) Satoshi Takeya et al.   JOURNAL OF SYNCHROTRON RADIATION

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The cages, dynamics, and structuring of incipient methane clathrate hydrates

(2011) Matthew R. Walsh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

CO2 disposal as hydrate in ocean sediments

(2011) Farhad Qanbari et al.   Journal of Natural Gas Science and Engineering

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2

(2009) Chun-Yu Geng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Microsecond Simulations of Spontaneous Methane Hydrate Nucleation and Growth

(2009) M. R. Walsh et al.   SCIENCE