Lammps, DFT and Gaussian Paper Online

Table

Gaussian
MD+AIMD
cp2k
Other
高被引
顶刊
Machine-Learning

作者

• François-Xavier Coudert webpage François-Xavier Coudert, Senior Researcher at CNRS & Professor at PSL University

1. Gaussian

Gaussian

• Ab initio molecular orbital calculations on the electronic structure of sodium silicate glasses
• Stabilization mechanism of arsenic-sulfide slag by density functional theory calculation of arsenic-sulfide clusters
• Dissolution mechanisms of water in depolymerized silicate melts: Constraints from 1H and 29Si NMR spectroscopy and ab initio calculations
• Probing the Electronic Structure and Property of Neutral and Charged Arsenic Clusters (Asn(+1,0,–1), n ≤ 8) Using Gaussian-3 Theory
• Probing the electronic structures and properties of neutral and charged arsenic sulfides (As n S(−1,0,+1), n = 1–7) using Gaussian-3 theory
• Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
• Theoretical and experimental characterization of Cu-doped amorphous silicate glass
• Structure of Silicate Glasses and Melts at High Pressure:  Quantum Chemical Calculations and Solid-State NMR
• Ab Initio Molecular Dynamics Study of 45S5 Bioactive Silicate Glass
• Disorder and the extent of polymerization in calcium silicate and aluminosilicate glasses: O-17 NMR results and quantum chemical molecular orbital calculations
• Towards modelling bioactive glasses: Quantum chemistry studies of the hydrolysis of some silicate structures
• The local structure of europium–lead-borate glass ceramics
• Structural role of europium ions in lead–borate glasses inferred from spectroscopic and DFT studies
• B3LYP Simulation of the Full Vibrational Spectrum of 45S5 Bioactive Silicate Glass Compared to v-Silica
• Structure and Properties of Gallium-Rich Sodium Germano-Gallate Glasses
• Chemical bonding state of sodium silicates

2. MD+AIMD

MD+AIMD

• Molecular Dynamics Simulation of the Structure and Properties of CaO-SiO2-CaF2 Slag Systems
• The Estimation of Structural Properties for Molten CaO–CaF2–SiO2 System by Molecular Dynamics Simulations
• Effect of Magnetic Field on CaO–SiO2–CaF2 Mould Flux: New Insight from Molecular Dynamic Simulation
• Effect of Fluorine on Melt Structure for CaO–SiO2–CaF2 and CaO–Al2O3–CaF2 by Molecular Dynamics Simulations
• Determination of Effect of Li2O on the Structure of CaO-Al2O3-Based Slag by Molecular Dynamics Simulation and Raman Spectrum
• Effective Mechanism of B2O3 on the Structure and Viscosity of CaO–SiO2–B2O3‐based Melts
• Effect of CaF2, B2O3 and the CaO/SiO2 mass ratio on the viscosity and structure of B2O3‐containing calcium‐silicate‐based melts
• Molecular Dynamics Analysis of the Microstructure of the CaO-P2O5-SiO2 Slag System with Varying P2O5/SiO2 Ratios

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以往读过的重要MD文献

• Alumina effect on the structure and properties of calcium aluminosilicate in the percalcic region: A molecular dynamics investigation
• Viscosity of molten CaO-K2O-SiO2 woody biomass ash slags in relation to structural characteristics from molecular dynamics simulation

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以下主要为势参数
4.Behavior and State of Boron in CaO–SiO2 Slags during Refining of Solar Grade Silicon 论文 链接
5.Effects of B2O3 on the structure and properties of blast furnace slag by molecular dynamics simulation
6.First principle study of electronic structural and physical properties of CaO-SiO2-Al2O3 ternary slag system by using Ab Initio molecular and lattice dynamics
8.The effect ofCaO(MgO) on the structure and properties ofaluminosilicate system by molecular dynamics simulation
9.The Importance of Slag Structure to Boron Removal from Silicon during the Refining Process: Insights from Raman and Nuclear Magnetic Resonance Spectroscopy Study
10.Design of Refining Slag Based on Raman and NMR Spectroscopy Study for Removing Phosphorus for SoG-Si
11.Calculated role of aluminum in the incorporation of ferric iron into magnesium silicate perovskite
12.A Molecular Dynamics Study of the Atomic Structure of (CaO)x(SiO2)1-x Glasses
14.谷歌学术Molecular dynamics study of the structures and bulk moduli of crystals in the system CaO-MgO-Al2O3-SiO2
15.Development of empirical potentials for sodium borosilicate glass systems
16.Structural Role of Sodium in Borosilicate, Phosphosilicate, and Borophosphosilicate Glasses Unveiled by Solid-State NMR and MD Simulations

• 庚子计算-AIMD与CP2K讲义3

• Structure–composition trends in multicomponent borosilicate-based glasses deduced from molecular dynamics simulations with improved B–O and P–O force fields

• 势函数, 2007, Bertrand Guillot, A computer simulation study of natural silicate melts. Part I: Low pressure properties K2O–Na2O–CaO–MgO–FeO–Fe2O3–Al2O3–TiO2–SiO2 (KNCMFATS)

• 势函数, 1998, Akira MIYAKE, Interatomic potential parameters for molecular dynamics simulation of crystals in the system K2O–Na2O–CaO–MgO–Al2O3–SiO2

• Computer modeling of natural silicate melts: What can we learn from ab initio simulations

• 势函数, 1994, Matsui, A Transferable Interatomic Potential Model for Crystals and Melts in the System CaO-MgO-Al2O3-SiO2

• 势函数, 1996, Matsui, Molecular dynamics study of the structures and bulk moduli of crystals in the system CaO-MgO-Al2O3-SiO2

• The effects of CaO and FeO on the structure and properties of aluminosilicate system: A molecular dynamics study

• A molecular dynamic simulation on the factors influencing the fluidity of molten coke ash during alkalization with K2O and Na2O

• Molecular Dynamics Investigation on Coke Ash Behavior in the High-Temperature Zones of a Blast Furnace: Influence of Alkalis

• Transferability of interatomic potentials with insights into the structure–property relationship of SiO2–CaO–MgO–Al2O3 melts—-pdf论文

• 势函数, 2011, Le-HaiKieu, Development of empirical potentials for sodium borosilicate glass systems, SiO2–B2O3–Na2O

• 势函数, 2018, MengyiWang, A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses, B2O3-K2O–Na2O–CaO–MgO–FeO–Fe2O3–Al2O3–TiO2–SiO2

• 势函数, 2018, Jincheng Du, Development of boron oxide potentials for computer simulations of multicomponent oxide glasses, B-O, O‐O, Si‐O, Al‐O, Li‐O, Na‐O, K‐O, Ca‐O, P‐O, Sr‐O, and Zr‐O

• First-principles study of a sodium borosilicate glass-former. I. The liquid state 论文

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以下主要为分子模拟

• Viscosity of molten MgF2-LiF-MgO system and structure investigation using classical molecular dynamics simulations Mineral Resource Research Division, Korea Institute of Geoscience and Mineral Resources (KIGAM), 124, Gwahak-ro, Yuseong-gu, Daejeon 34132, Republic of Korea

3. cp2k

cp2k

• Ab Initio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses Chimie ParisTech, PSL University, CNRS, Institut de Recherche de Chimie Paris, 75005 Paris, France

• 2016英国伦敦大学，Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

• Graphical user interface for an easy and reliable construction of input files to CP2K

• Trace element partitioning between silicate melts – A molecular dynamics approach

• Ni partitioning between metal and silicate melts: An exploratory ab initio molecular dynamics simulation study

• Coordination of Zr4+/Hf4+/Nb5+/Ta5+ in silicate melts: insight from first principles molecular dynamics simulations State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu 210023, China

• Investigations of the structure of Na2S + P2S5 glassy electrolytes and its impact on Na+ ionic conductivity through ab initio molecular dynamics

• A molecular dynamics study of the effect of water diffusion into bio-active phosphate-based glass surfaces on their dissolution behaviour

• On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

• Effect of strontium inclusion on the bioactivity of phosphate-based glasses

• Carbon dioxide in silicate melts at upper mantle conditions: Insights from atomistic simulations

• Structure and luminescence of intrinsic localized states in sodium silicate glasses

• The Structure of Liquid and Amorphous Hafnia

• A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 1. Potential development and properties prediction of molten ZnCl2

• Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study

• The MgCO3–CaCO3–Li2CO3–Na2CO3–K2CO3 melts: Thermodynamics and transport properties by atomistic simulations

• Modelling the interactions and diffusion of NO in amorphous SiO2

• 2020-2021

• Ab initio molecular dynamics simulations and Raman spectra of the YbCl3-KCl and Yb2O3-YbCl3-KCl ionic melts Institute of High-Temperature Electrochemistry, Yekaterinburg, Russia

• Study of local structure and ion dynamics in GdCl3-Gd2O3 and KCl-GdCl3-Gd2O3 melts: In situ Raman spectroscopy and ab initio molecular dynamics

• Ab initio molecular dynamics simulations of molten lead oxyhalides Pb3O2X2 (X = Cl, Br, I)

• Local structure and vibrational properties of molten lead halides PbX2 (X = Cl, Br, I) from ab initio molecular dynamics

• The structure of molten FLiNaK Department of Physics and Astronomy, Brigham Young University, Provo, UT, 84602, USA

• Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations

• Temperature Dependence of Short and Intermediate Range Order in Molten MgCl2 and Its Mixture with KCl

• Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective Chemical Sciences Division, Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, TN 37830, USA

• Complexation of Mo in FLiNaK Molten Salt: Insight from Ab Initio Molecular Dynamics

• Ab initio molecular dynamics assessment of thermodynamic and transport properties in (K,Li)Cl and (K, Na)Cl molten salt mixtures Pacific Northwest National Laboratory, Richland, WA 99352, United States

• First-Principles Modeling of Transport Mechanisms in Carbonate–Hydroxide Electrolytes Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, United States

• The role of sulfur in molybdenum transport in hydrothermal fluids: Insight from in situ synchrotron XAS experiments and molecular dynamics simulations CSIRO Mineral Resources, Clayton, Vic 3168, Australia

• Chemical and Structural Variety in Sodium Thioarsenate Glasses Studied by Neutron Diffraction and Supported by First-Principles Simulations
• First-Principles Simulations of CuCl in High-Temperature Water Vapor

cp2k经典文献

• The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
• Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

4. Other

other

• Bridging, non-bridging and free (O2–) oxygen in Na2O-SiO2 glasses: An X-ray Photoelectron Spectroscopic (XPS) and Nuclear Magnetic Resonance (NMR) study
• Mechanism of the Initial Stage of Silicate Oligomerization
• First‐Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass
• Atomic Insights into the Events Governing the Borosilicate Glass–Water Interface
• Silicate Glass and Mineral Dissolution:  Calculated Reaction Paths and Activation Energies for Hydrolysis of a Q3 Si by H3O+ Using Ab Initio Methods
• Interfacial Structure and Evolution of the Water–Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations
• About hopping mechanism for sodium diffusion in silicate liquids with low sodium concentrations: Molecular dynamics simulation
• A DFT-Based Aspherical Ion Model for Sodium Aluminosilicate Glasses and Melts
• Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations
• Atomic-scale description of interfaces in rutile/sodium silicate glass–crystal composites
• Partitioning of Si and O between liquid iron and silicate melt: A two‐phase ab‐initio molecular dynamics study
• Ab Initio Prediction of Potassium Partitioning Into Earth’s Core
• Hydrogen Dissolution in the CaF2–CaO–SiO2 System
• Predicting densities and elastic moduli of SiO2-based glasses by machine learning
• Understanding the atomic and electronic structures origin of defect luminescence of CdSe quantum dots in glass matrix
• Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline

5. 高被引

高被引

• Gaussian09

• Gaussian 98

• Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields—-谷歌学术

• Multiwfn: a multifunctional wavefunction analyzer—-谷歌学术

• 2005Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

• 2014cp2k: atomistic simulations of condensed matter systems

• 1996_GGA Generalized Gradient Approximation Made Simple

• 1996_GTH Separable dual-space Gaussian pseudopotentials

• 2010_DFT-D A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

• 2007_DZVP Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

• 1997_GPW A hybrid Gaussian and plane wave density functional scheme

• 1994_NPT Constant pressure molecular dynamics algorithms

• 1984a_Nose A molecular dynamics method for simulations in the canonical ensemble

• 1984b_Nose A unified formulation of the constant temperature molecular dynamics methods

• 1985_Hoover Canonical dynamics: Equilibrium phase-space distributions

• 2010_DL_POLY DL_POLY: Application to molecular simulation

• 1995_lammps Fast Parallel Algorithms for Short-Range Molecular Dynamics

• VESTA: a three-dimensional visualization system for electronic and structural analysis
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
• LAMMPS Fast parallel algorithms for short-range molecular dynamics
• OVITO Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
• K. Hirao and K. Kawamura: Materials Design Using Personal Computer, Shokabo, Tokyo—-谷歌学术链接
• ISAACS–interactive structure analysis of amorphous and crystalline systems—-谷歌学术链接
• Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems—-软件网址—-谷歌学术链接
• PACKMOL: a package for building initial configurations for molecular dynamics simulations
• TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories—-软件链接

6. 顶刊

顶刊

• Ab initio phase diagram and nucleation of gallium
• A metastable phase of shocked bulk single crystal copper: an atomistic simulation study
• Network topology for the formation of solvated electrons in binary CaO–Al2O3 composition glasses
• Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes

7. Machine-Learning

机器学习

• Structure and Dynamics of Supercooled Liquid Ge2Sb2Te5 from Machine-Learning-Driven Simulations
• A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 1. Potential development and properties prediction of molten ZnCl2