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。Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
Anouar Benali et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
Alberto Ambrosetti et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Many-body van der Waals interactions in molecules and condensed matter
Robert A. DiStasio et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2014)
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
Noa Marom et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
Accurate First Principles Model Potentials for Intermolecular Interactions
Mark S. Gordon et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)
Deriving Static Atomic Multipoles from the Electrostatic Potential
Christian Kramer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
M. J. Gillan et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
Tobias Risthaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations
Tristan Bereau et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations
Tristan Bereau et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Force correcting atom centred potentials for generalised gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons
O. Anatole von Lilienfeld
MOLECULAR PHYSICS (2013)
Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation
Andrew P. Jones et al.
PHYSICAL REVIEW B (2013)
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
Tomas Bucko et al.
PHYSICAL REVIEW B (2013)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Accurate and Efficient Method for Many-Body van der Waals Interactions
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2012)
Collective many-body van der Waals interactions in molecular systems
Robert A. DiStasio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test
David A. Bardwell et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2011)
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
Noa Marom et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
Berhane Temelso et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
Kevin E. Riley et al.
CHEMICAL REVIEWS (2010)
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
O. Anatole von Lilienfeld et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
Felix O. Kannemann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
Lucie Grafova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Current Status of the AMOEBA Polarizable Force Field
Jay W. Ponder et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Long range interactions in nanoscale science
Roger H. French et al.
REVIEWS OF MODERN PHYSICS (2010)
Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions
Robert S. Paton et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures
Karel Berka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
CHARMM: The Biomolecular Simulation Program
B. R. Brooks et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2009)
QUANTUM CHEMICAL BENCHMARK ENERGY AND GEOMETRY DATABASE FOR MOLECULAR CLUSTERS AND COMPLEX MOLECULAR SYSTEMS (www.begdb.com): A USERS MANUAL AND EXAMPLES
Jan Rezac et al.
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2008)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
Alexandre Tkatchenko et al.
PHYSICAL REVIEW B (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT
I-Chun Lin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Anisotropic, polarizable molecular mechanics studies of inter- and intramoecular interactions and ligand-macromolecule complexes. A bottom-up strategy
Nohad Gresh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory
Enrico Tapavicza et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Toward a separate reproduction of the contributions to the Hartree-Fock and DFT intermolecular interaction energies by polarizable molecular mechanics with the SIBFA potential
Jean-Philip Piquemal et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Comparison of models with distributed polarizable sites for describing water clusters
Albert Defusco et al.
MOLECULAR PHYSICS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Many-body effects of dispersion interaction
A. G. Donchev
JOURNAL OF CHEMICAL PHYSICS (2006)
A unified formalism for many-body polarization and dispersion: The quantum Drude model applied to fluid xenon
Troy W. Whitfield et al.
CHEMICAL PHYSICS LETTERS (2006)
Electron binding motifs of (H2O)n- clusters
T Sommerfeld et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Quantum mechanical calculations for benzene dimer energies: Present problems and future challenges
WB Schweizer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited
S Grimme et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Quantum drude oscillator model for describing the interaction of excess electrons with water clusters:: An application to (H2O)13-
T Sommerfeld et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Ab initio molecular dynamics:: Concepts, recent developments, and future trends
R Iftimie et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Linear response time-dependent density functional theory for van der Waals coefficients
X Chu et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Polarizable atomic multipole water model for molecular mechanics simulation
PY Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Empirical correction to density functional theory for van der Waals interactions
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
分享论文
