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。Recent developments in symmetry-adapted perturbation theory
Konrad Patkowski
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the ROBOSURFER Program System
Tibor Gyori et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Ab Initio Extended Hartree-Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms
Javier Garcia et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
A statistically guided grid generation method and its application to intermolecular potential energy surfaces
Michael P. Metz et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces
Michael P. Metz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Spectroscopy of a rotating hydrogen molecule in carbon nanotubes
Maria Pilar de Lara-Castells et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation
Jonathan M. Waldrop et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Classical Pauli repulsion: An anisotropic, atomic multipole model
Joshua A. Rackers et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
ZMP-SAPT: DFT-SAPT using ab initio densities
A. Daniel Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
AMOEBA plus Classical Potential for Modeling Molecular Interactions
Chengwen Liu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Dispersion Energy from Local Polarizability Density
Muhammad Shahbaz et al.
PHYSICAL REVIEW LETTERS (2019)
Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory
Monika Kodrycka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers
Michal Hapka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Second-Order Dispersion Energy Based on Multireference Description of Monomers
Michal Hapka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Ab initio modelling of molecular hydrogen rotation in the outside of carbonnanotubes
Maria Pilar de Lara-Castells et al.
MOLECULAR PHYSICS (2019)
Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions
Muhammad Shahbaz et al.
THEORETICAL CHEMISTRY ACCOUNTS (2019)
Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states
Michael P. Metz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Permutationally Invariant Potential Energy Surfaces
Chen Qu et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 69 (2018)
First-order symmetry-adapted perturbation theory for multiplet splittings
Konrad Patkowski et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Tristan Bereau et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer
Xiao-Gang Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy
Mary J. Van Vleet et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn-Sham Response Methods
Andreas Hesselmann
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
Ka Un Lao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Ab initio design of light absorption through silver atomic cluster decoration of TiO2
Maria Pilar de Lara-Castells et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Intermolecular dispersion energies from coupled exact-exchange Kohn-Sham excitation energies and vectors
Andreas Hesselmann et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)
A physically grounded damped dispersion model with particle mesh Ewald summation
Joshua A. Rackers et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Dispersion Energy of Symmetry-Adapted Perturbation Theory from the Explicitly Correlated F12 Approach
Michal Przybytek
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?
Muhammad Shahbaz et al.
PHYSICAL REVIEW LETTERS (2018)
The nature of three-body interactions in DFT: Exchange and polarization effects
Michal Hapka et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe-Salpeter equation
Christof Holzer et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field
Zhifeng Jing et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Robert M. Parrish et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Estimating and modeling charge transfer from the SAPT induction energy
Shi Deng et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
First-Principles Interaction Analysis Assessment of the Manganese Cation in the Catalytic Activity of Glycosyltransferases
Vladimir Sladek et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory
Jesse G. McDaniel et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps
Jerome F. Gonthier et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Blind test of density-functional-based methods on intermolecular interaction energies
DeCarlos E. Taylor et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
Kerwin Hui et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Automatic Generation of Intermolecular Potential Energy Surfaces
Michael P. Metz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Challenging Dogmas: Hydrogen Bond Revisited
Maxim Tafipolsky
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Report on the sixth blind test of organic crystal structure prediction methods
Anthony M. Reilly et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
On the importance of full-dimensionality in low-energy molecular scattering calculations
Alexandre Faure et al.
SCIENTIFIC REPORTS (2016)
Interactions between metal cations with H2 in the M+- H2 complexes: Performance of DFT and DFT-D methods
Srimanta Pakhira et al.
JOURNAL OF CHEMICAL SCIENCES (2016)
Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding
Robert M. Parrish et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Moller-Plesset perturbation theory
Yuanhang Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
Ka Un Lao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Ab Initio Water Pair Potential with Flexible Monomers
Piotr Jankowski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Quantum dynamics of CO-H2 in full dimensionality
Benhui Yang et al.
NATURE COMMUNICATIONS (2015)
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
Ka Un Lao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Determination of Structure and Properties of Molecular Crystals from First Principles
Krzysztof Szalewicz
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Is Electrostatics Sufficient to Describe Hydrogen-Bonding Interactions?
Johannes Hoja et al.
CHEMISTRY-A EUROPEAN JOURNAL (2014)
Localized overlap algorithm for unexpanded dispersion energies
Fazle Rob et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Predictions for water clusters from a first-principles two- and three-body force field
Urszula Gora et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition
Robert M. Parrish et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Intermolecular symmetry-adapted perturbation theory study of large organic complexes
Andreas Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
Trent M. Parker et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals
Ka Un Lao et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
Michal Hapka et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition
Robert M. Parrish et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Global ab Initio Potential Energy Surface for the O2(3Σg-) + N2(1Σg+) Interaction. Applications to the Collisional, Spectroscopic, and Thermodynamic Properties of the Complex
Massimiliano Bartolomei et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A Universal Approach
Jesse G. McDaniel et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Theoretical Study of the Binding Energy of a Methane Molecule in a (H2O)20 Dodecahedral Cage
Michael J. Deible et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions
Georg Jansen
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Asymptotic dispersion energies from distributed polarizabilities
Fazle Rob et al.
CHEMICAL PHYSICS LETTERS (2013)
Linear-scaling symmetry-adapted perturbation theory with scaled dispersion
Simon A. Maurer et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
How well can polarization models of pairwise nonadditive forces describe liquid water?
Omololu Akin-Ojo et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A comprehensive experimental and theoretical study of H2-CO spectra
Piotr Jankowski et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
On asymptotic behavior of density functional theory
Wojciech Cencek et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
Ka Un Lao et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory
Alston J. Misquitta
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
Jesse G. McDaniel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation
Rainer Schaeffer et al.
MOLECULAR PHYSICS (2013)
Distributed molecular polarisabilities and asymptotic intermolecular interaction energies
Fazle Rob et al.
MOLECULAR PHYSICS (2013)
Q-Chem: an engine for innovation
Anna I. Krylov et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes
Michal Hapka et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions
Rafal Podeszwa et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set
Joanna C. Flick et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Study of Ion Specific Interactions of Alkali Cations with Dicarboxylate Dianions
Garold Murdachaew et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory
Ka Un Lao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol plus SAPT with Empirical Dispersion
Ka Un Lao et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
John M. Herbert et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Theory Untangles the High-Resolution Infrared Spectrum of the ortho-H2-CO van der Waals Complex
Piotr Jankowski et al.
SCIENCE (2012)
Intermolecular exchange-induction energies without overlap expansion
Rainer Schaeffer et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
PSI4: an open-source ab initio electronic structure program
Justin M. Turney et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Symmetry-adapted perturbation theory of intermolecular forces
Krzysztof Szalewicz
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Wavefunction methods for noncovalent interactions
Edward G. Hohenstein et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Molpro: a general-purpose quantum chemistry program package
Hans-Joachim Werner et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions
Edward G. Hohenstein et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion
Leif D. Jacobson et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Long-Range Interaction for Dimers of Atmospheric Interest: Dispersion, Induction and Electrostatic Contributions for O2-O2, N2-N2 and O2-N2
Massimiliano Bartolomei et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Moller-Plesset perturbation theory natural orbitals
Edward G. Hohenstein et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
Edward G. Hohenstein et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
Edward G. Hohenstein et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons
Tim S. Totton et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Extension of the Hartree-Fock Plus Dispersion Method by First-Order Correlation Effects
Rafal Podeszwa et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Explicitly-correlated Gaussian geminals in electronic structure calculations
Krzysztof Szalewicz et al.
MOLECULAR PHYSICS (2010)
Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory
Konrad Patkowski et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
Towards the complete understanding of water by a first-principles computational approach
Krzysztof Szalewicz et al.
CHEMICAL PHYSICS LETTERS (2009)
Permutationally invariant potential energy surfaces in high dimensionality
Bastiaan J. Braams et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)
Third-order dispersion energy from response functions
Katarzyna Pernal et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Ab initio potential energy surfaces for NH(3Σ-)-NH(3Σ-) with analytical long range
Liesbeth M. C. Janssen et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation
Tatiana Korona
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Interplay between theory and experiment in investigations of molecules embedded in superfluid helium nanodroplets†
Krzysztof Szalewicz
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2008)
First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants
Tatiana Korona
JOURNAL OF CHEMICAL PHYSICS (2008)
Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory
Tatiana Korona et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes
Piotr S. Zuchowski et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface
Robert Bukowski et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water
Robert Bukowski et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants
Tatiana Korona
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Predicting structure of molecular crystals from first principles
Rafal Podeszwa et al.
PHYSICAL REVIEW LETTERS (2008)
Design of a next generation force field: The X-POL potential
Wangshen Xie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Frozen core and effective core potentials in symmetry-adapted perturbation theory
Konrad Patkowski et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data
Malgorzata Jeziorska et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Accurate pair interaction energies for helium from supermolecular gaussian geminal Calculations
Konrad Patkowski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers
Rafal Podeszwa et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Predictions of the properties of water from first principles
Robert Bukowski et al.
SCIENCE (2007)
Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory
Rafal Podeszwa et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
On the role of higher-order correlation effects on the induction interactions between closed-shell molecules
Tatiana Korona
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory
Tatiana Korona et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Third-order interactions in symmetry-adapted perturbation theory
Konrad Patkowski et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Potential energy surface for the benzene dimer and perturbational analysis of π-π interactions
Rafal Podeszwa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers
Robert Bukowski et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Portable parallel implementation of symmetry-adapted perturbation theory code
Robert Bukowski et al.
MOLECULAR PHYSICS (2006)
Time-independent coupled cluster theory of the polarization propagator. Implementation and application of the singles and doubles model to dynamic polarizabilities and van der Waals constants
Tatiana Korona et al.
MOLECULAR PHYSICS (2006)
Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic potentials
Xue Li et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2006)
Density-fitting method in symmetry-adapted perturbation theory based on Kohn-Sham description of monomers
R Podeszwa et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Ab initio potential energy and dipole moment surfaces of (H2O)2
XC Huang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Distributed polarizabilities obtained using a constrained density-fitting algorithm
AJ Misquitta et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Convergence radii of five intermolecular perturbation theories applied to the interaction between two hydrogen atoms
WH Adams
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
AJ Misquitta et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Efficient calculation of coupled Kohn-Sham dynamic susceptibility functions and dispersion energies with density fitting
R Bukowski et al.
CHEMICAL PHYSICS LETTERS (2005)
Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
AJ Misquitta et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
A Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Unified treatment of chemical and van der Waals forces via symmetry-adapted perturbation expansion
K Patkowski et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Distributed dispersion: A new approach
GJ Williams et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Dispersion energy from density-functional theory description of monomers
AJ Misquitta et al.
PHYSICAL REVIEW LETTERS (2003)
Ab initio three-body interactions for water.: I.: Potential and structure of water trimer
EM Mas et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Ab initio three-body interactions for water.: II.: Effects on structure and energetics of liquid
EM Mas et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Intermolecular dispersion energies from time-dependent density functional theory
A Hesselmann et al.
CHEMICAL PHYSICS LETTERS (2003)
The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange-correlation potential
A Hesselmann et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
Two new symmetry-adapted perturbation theories for the calculation of intermolecular interaction energies
WH Adams
THEORETICAL CHEMISTRY ACCOUNTS (2002)
Symmetry-forcing procedure and convergence behavior of perturbation expansions for molecular interaction energies
K Patkowski et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory
A Hesselmann et al.
CHEMICAL PHYSICS LETTERS (2002)
Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model
T Korona et al.
MOLECULAR PHYSICS (2002)
First-order intermolecular interaction energies from Kohn-Sham orbitals
A Hesselmann et al.
CHEMICAL PHYSICS LETTERS (2002)
Intermolecular forces from asymptotically corrected density functional description of monomers
AJ Misquitta et al.
CHEMICAL PHYSICS LETTERS (2002)
Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses
GS Tschumper et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Symmetry-adapted perturbation theory with regularized Coulomb potential
K Patkowski et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions
HL Williams et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Water pair potential of near spectroscopic accuracy. II. Vibration-rotation-tunneling levels of the water dimer
GC Groenenboom et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Water pair potential of near spectroscopic accuracy. I. Analysis of potential surface and virial coefficients
EM Mas et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Spectra of Ar-CO2 from ab initio potential energy surfaces
AJ Misquitta et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Water pair and three-body potential of spectroscopic quality from ab initio calculations
GC Groenenboom et al.
PHYSICAL REVIEW LETTERS (2000)
Perturbation theory of three-body exchange nonadditivity and application to helium trimer
VF Lotrich et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
