相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Atomistic discharge studies of sulfurized-polyacrylonitrile through ab initio molecular dynamics
Samuel Bertolini et al.
ELECTROCHIMICA ACTA (2022)
Sulfurized-polyacrylonitrile in lithium-sulfur batteries: Interactions between undercoordinated carbons and polymer structure under low lithiation
Samuel Bertolini et al.
JOURNAL OF ENERGY CHEMISTRY (2022)
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields
Itai Leven et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Density Functional Theory Studies on Sulfur-Polyacrylonitrile as a Cathode Host Material for Lithium-Sulfur Batteries
Samuel Bertolini et al.
ACS OMEGA (2021)
Can Plasmon Change Reaction Path? Decomposition of Unsymmetrical Iodonium Salts as an Organic Probe
Elena Miliutina et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Development and initial applications of an e-ReaxFF description of Ag nanoclusters
Benjamin Evangelisti et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Optimization of a New Reactive Force Field for Silver-Based Materials
Clement Dulong et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
Seyed Hossein Jamali et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
From GROMACS to LAMMPS: GRO2LAM: A converter for molecular dynamics software
Hernan Chavez Thielemann et al.
JOURNAL OF MOLECULAR MODELING (2019)
Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis
Slawomir J. Grabowski et al.
CHEMPHYSCHEM (2019)
Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study
Samuel Bertolini et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Computational modeling of magnetic particle margination within blood flow through LAMMPS
Huilin Ye et al.
COMPUTATIONAL MECHANICS (2018)
Effect of solid electrolyte interphase on the reactivity of polysulfide over lithium-metal anode
Samuel Bertolini et al.
ELECTROCHIMICA ACTA (2017)
Ab initio modeling of dislocation core properties in metals and semiconductors
D. Rodney et al.
ACTA MATERIALIA (2017)
Li2S Film Formation on Lithium Anode Surface of Li-S batteries
Zhixiao Liu et al.
ACS APPLIED MATERIALS & INTERFACES (2016)
eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations
Md Mahbubul Islam et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
COMPASS II: extended coverage for polymer and drug-like molecule databases
Huai Sun et al.
JOURNAL OF MOLECULAR MODELING (2016)
Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study
Md Mahbubul Islam et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle et al.
NPJ COMPUTATIONAL MATERIALS (2016)
Reactivity at the Lithium-Metal Anode Surface of Lithium-Sulfur Batteries
Luis E. Camacho-Forero et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Pointillist rendering of electron charge and spin density suffices to replicate trends in atomic properties
Solen Ekesan et al.
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2015)
Transferable Pseudoclassical Electrons for Aufbau of Atomic Ions
Solen Ekesan et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
T. Verstraelen et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data
Jing Huang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Lewis-inspired representation of dissociable water in clusters and Grotthuss chains
Seyit Kale et al.
JOURNAL OF BIOLOGICAL PHYSICS (2012)
Natural polarizability and flexibility via explicit valency: The case of water
Seyit Kale et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Pairwise Long-Range Compensation for Strongly Ionic Systems
Seyit Kale et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments
Andres Jaramillo-Botero et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Covariance matrix adaptation evolution strategy based design of centralized PID controller
M. Willjuice Iruthayarajan et al.
EXPERT SYSTEMS WITH APPLICATIONS (2010)
Improved side-chain torsion potentials for the Amber ff99SB protein force field
Kresten Lindorff-Larsen et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2010)
The dynamics of highly excited electronic systems: Applications of the electron force field
Julius T. Su et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Excited electron dynamics modeling of warm dense matter
Julius T. Su et al.
PHYSICAL REVIEW LETTERS (2007)
Wave packet simulation of dense hydrogen
B. Jakob et al.
PHYSICAL REVIEW E (2007)
Eigen versus Zundel complexes in HCl-water mixtures
A. Botti et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Wave packet molecular dynamics simulations of warm dense hydrogen
M Knaup et al.
JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL (2003)
A reactive potential for hydrocarbons with intermolecular interactions
SJ Stuart et al.
JOURNAL OF CHEMICAL PHYSICS (2000)