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。On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces
Sha Li et al.
SURFACE SCIENCE (2021)
Accurate SCC-DFTB Parametrization for Bulk Water
Maicon Pierre Lourenco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Phase Transformations in MgH2-TiH2 Hydrogen Storage System by High-Pressure Torsion Process
Kouki Kitabayashi et al.
ADVANCED ENGINEERING MATERIALS (2020)
Ultrafast shock synthesis of nanocarbon from a liquid precursor
Michael R. Armstrong et al.
NATURE COMMUNICATIONS (2020)
DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations
B. Hourahine et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials
Varuni Dantanarayana et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks
Martin Stoehr et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Active learning for robust, high-complexity reactive atomistic simulations
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Reinforced combustion of the ZrH2-HMX-CMDB propellant: The critical role of hydrogen
Yanjing Yang et al.
CHEMICAL ENGINEERING JOURNAL (2020)
Calculation of the detonation state of HN3 with quantum accuracy
Cong Huy Pham et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Circumventing Scaling Relations in Oxygen Electrochemistry Using Metal-Organic Frameworks
Tyler Sours et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Surface energies, adhesion energies, and exfoliation energies relevant to copper-graphene and copper-graphite systems
Yong Han et al.
SURFACE SCIENCE (2019)
Correcting long-range electrostatics in DFTB
Rafal Podeszwa et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
A phase-field model for hydride formation in polycrystalline metals: Application to δ-hydride in zirconium alloys
Tae Wook Heo et al.
ACTA MATERIALIA (2019)
Application of the ChIMES Force Field to Nonreactive Molecular Systems: Water at Ambient Conditions
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Ab initio thermodynamics of liquid and solid water
Bingqing Cheng et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)
Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions
Matthew P. Kroonblawd et al.
CHEMICAL SCIENCE (2019)
Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding
Nir Goldman et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions
Lucas Koziol et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D
Jolla Kullgren et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Metal hydrides for concentrating solar thermal power energy storage
D. A. Sheppard et al.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2016)
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
Anders S. Christensen et al.
CHEMICAL REVIEWS (2016)
Porous TiAl alloys fabricated by sintering of TiH2 and Al powder mixtures
Qin Peng et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2016)
Perspective: Machine learning potentials for atomistic simulations
Joerg Behler
JOURNAL OF CHEMICAL PHYSICS (2016)
Dependence of phase configurations, microstructures and magnetic properties of iron-nickel (Fe-Ni) alloy nanoribbons on deoxidization temperature in hydrogen
Panpan Jing et al.
SCIENTIFIC REPORTS (2016)
Electronic structure and electron-phonon coupling in TiH2
K. V. Shanavas et al.
SCIENTIFIC REPORTS (2016)
Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions
Nir Goldman
CHEMICAL PHYSICS LETTERS (2015)
Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions
Nir Goldman et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Phonon and magnetic structure in δ-plutonium from density-functional theory
Per Soederlind et al.
SCIENTIFIC REPORTS (2015)
Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models
Puja Goyal et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Parametrization and Benchmark of DFTB3 for Organic Molecules
Michael Gaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Carbon Coating Precedes SWCNT Nucleation on Silicon Nanoparticles: Insights from QM/MD Simulations
K. R. S. Chandrakumar et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures
Nir Goldman et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Mechanochemistry of shock-induced nanobubble collapse near silica in water
K. Nomura et al.
APPLIED PHYSICS LETTERS (2012)
Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order
Zoltan Bodrog et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2012)
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
Michael Gaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium
Grygoriy Dolgonos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Regularization Paths for Generalized Linear Models via Coordinate Descent
Jerome Friedman et al.
JOURNAL OF STATISTICAL SOFTWARE (2010)
Density-functional tight-binding for beginners
Pekka Koskinen et al.
COMPUTATIONAL MATERIALS SCIENCE (2009)
Full-dimensional, ab initio potential energy and dipole moment surfaces for water
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Structure and stability of high pressure synthesized Mg-TM hydrides (TM = Ti, Zr, Hf, V, Nb and Ta) as possible new hydrogen rich hydrides for hydrogen storage
David Moser et al.
JOURNAL OF MATERIALS CHEMISTRY (2009)
Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces
Regina Luschtinetz et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Melting of ice under pressure
Eric Schwegler et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
DFTB+, a sparse matrix-based implementation of the DFTB method
B. Aradi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method: Sc, Ti, Fe, Co, and Ni
Guishan Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Extended multicanonical method combined with thermodynamically optimized potential: Application to the liquid-crystal transition of silicon
Yoshihide Yoshimoto
JOURNAL OF CHEMICAL PHYSICS (2006)
分享论文
