Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory
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December 2011 |
Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case
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August 2011 |
Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
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January 2001 |
Crystal structure prediction from first principles
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December 2008 |
The spectroscopic signature of the “all-surface” to “internally solvated” structural transition in water clusters in the n=17–21 size regime
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May 2005 |
Intermolecular dispersion energies from time-dependent density functional theory
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January 2003 |
Semiempirical hybrid density functional with perturbative second-order correlation
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January 2006 |
Molecular Electronic-Structure Theory
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August 2000 |
Base-stacking and base-pairing contributions into thermal stability of the DNA double helix
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January 2006 |
Efficient calculation of coupled Kohn–Sham dynamic susceptibility functions and dispersion energies with density fitting
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October 2005 |
Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods
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September 2012 |
Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods
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April 2009 |
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
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January 2012 |
Computational evaluation of protein–small molecule binding
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February 2009 |
Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations
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November 2013 |
Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller–Plesset Perturbation Theory with Coupled Kohn–Sham Dispersion
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April 2014 |
Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory
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March 2007 |
A molecular-orbital derived polarization potential for liquid water
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August 1998 |
Exploring chemistry with the fragment molecular orbital method
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January 2012 |
Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
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June 2005 |
Fragment molecular orbital method: an approximate computational method for large molecules
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November 1999 |
Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation
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September 2013 |
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
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August 2007 |
Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies
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June 2014 |
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
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December 2009 |
First-Order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules
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March 1976 |
Intermolecular forces from asymptotically corrected density functional description of monomers
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May 2002 |
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
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July 2007 |
Accurate description of van der Waals complexes by density functional theory including empirical corrections
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January 2004 |
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
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November 1994 |
State of the Art in Counterpoise Theory
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November 1994 |
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
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April 1990 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Second-order Møller–Plesset calculations with dual basis sets
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June 2003 |
Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction
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July 2013 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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January 2008 |
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
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November 2011 |
Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
Improving on the resolution of the identity in linear R12 ab initio theories
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September 2004 |
Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters
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December 2002 |
Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
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October 2012 |
Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
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November 2006 |
Intermolecular Interaction in Water Hexamer
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November 2010 |
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
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July 2011 |
Attenuated second-order Møller–Plesset perturbation theory: performance within the aug-cc-pVTZ basis
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January 2013 |
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
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February 2009 |
A long-range correction scheme for generalized-gradient-approximation exchange functionals
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August 2001 |
Aiming for Benchmark Accuracy with the Many-Body Expansion
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June 2014 |
Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields
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July 2014 |
Symmetry-adapted perturbation theory of three-body nonadditivity in Ar trimer
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June 1997 |
Symmetry-adapted perturbation theory of three-body nonadditivity of intermolecular interaction energy
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June 1997 |
Theoretical study of the OH−(H2O)2 system: Nature and importance of three-body interactions
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November 1998 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants
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January 2008 |
Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
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January 2001 |
Stability and Reactivity of Methane Clathrate Hydrates: Insights from Density Functional Theory
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July 2012 |
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
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August 2011 |
Tuned Range-Separated Hybrids in Density Functional Theory
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March 2010 |
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
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April 1984 |
On the effectiveness of monomer‐, dimer‐, and bond‐centered basis functions in calculations of intermolecular interaction energies
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November 1995 |
Search for Low Energy Structures of Water Clusters (H 2 O) n , n = 20−22, 48, 123, and 293
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November 2003 |
Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions
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January 2010 |
An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion
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March 2011 |
Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations
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January 1997 |
Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller–Plesset Calculations in the Small Aug-cc-pVDZ Basis Set
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November 2012 |
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
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December 2005 |
First-order intermolecular interaction energies from Kohn–Sham orbitals
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May 2002 |
Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals
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May 2012 |
The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange–correlation potential
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January 2003 |
Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 2. Applications
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May 2014 |
Theoretical Study of the Binding Energy of a Methane Molecule in a (H 2 O) 20 Dodecahedral Cage
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May 2014 |
Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 1. The Theory
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May 2014 |
Nonlocal van der Waals density functional: The simpler the better
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December 2010 |
Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
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May 2014 |
Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases
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October 1994 |
Exchange-correlation potential with correct asymptotic behavior
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April 1994 |
Atomistic Models for Free Energy Evaluation of Drug Binding to Membrane Proteins
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June 2011 |
Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects
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December 2009 |
Many‐body perturbation theory of electrostatic interactions between molecules: Comparison with full configuration interaction for four‐electron dimers
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December 1993 |
How to tell when a model Kohn–Sham potential is not a functional derivative
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July 2009 |
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
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January 2006 |
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H 2 O) 16 and (H 2 O) 17 : A New Global Minimum for (H 2 O) 16
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October 2010 |
Many‐body theory of intermolecular induction interactions
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April 1994 |
Design of a Next Generation Force Field: The X-POL Potential
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August 2007 |
The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: A new Hamiltonian for hydrated-electron simulations
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March 2009 |
Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn−Sham Description of Monomers
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January 2006 |
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
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July 2013 |
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
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March 2014 |
Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters
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May 2007 |
Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach
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February 2008 |
A coupled cluster treatment of intramonomer electron correlation within symmetry-adapted perturbation theory: benchmark calculations and a comparison with a density-functional theory description
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December 2013 |
QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework
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January 2008 |
Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H 2 O) 20
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March 2014 |
Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory
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August 2002 |
Comparison shopping for a gradient-corrected density functional
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February 1996 |
Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation
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August 2009 |
Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
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book
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January 2013 |
First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach
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April 2014 |
Intermolecular exchange-induction energies without overlap expansion
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May 2012 |
Erratum to “S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures”
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February 2014 |
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
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February 2014 |
Perturbation theory of three-body exchange nonadditivity and application to helium trimer
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January 2000 |
Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
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October 2011 |
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
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January 2013 |
Accurate First Principles Model Potentials for Intermolecular Interactions
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April 2013 |
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
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January 2014 |
A well-tempered density functional theory of electrons in molecules
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January 2007 |
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
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November 2012 |
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
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September 2013 |
Dispersion energy in the coupled pair approximation with noniterative inclusion of single and triple excitations
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September 1995 |
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
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December 1998 |
The correlation energy in the random phase approximation: Intermolecular forces between closed‐shell systems
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November 1977 |
Dispersion Energy from Density-Functional Theory Description of Monomers
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July 2003 |
Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
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December 2002 |
Correction to “Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory”
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August 2014 |
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
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April 2013 |
Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
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December 2011 |
An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules
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August 2010 |
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
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December 2009 |
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
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October 2013 |
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H 2 S †
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September 2009 |
Theoretical Studies of Host–Guest Interaction in Gas Hydrates
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December 2011 |
Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the 1 ππ* Excitonic Bright States
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journal
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March 2009 |
Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations
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journal
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August 2006 |
Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions”
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journal
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December 2001 |
The Fragment Molecular Orbital Method for Geometry Optimizations of Polypeptides and Proteins
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journal
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April 2007 |
Ab Initio Studies of π···π Interactions: The Effects of Quadruple Excitations †
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journal
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April 2004 |
Generalized gradient approximation model exchange holes for range-separated hybrids
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journal
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May 2008 |
Climbing the ladder of density functional approximations
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journal
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September 2013 |
Erratum: “An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method” [J. Chem. Phys. 139, 034107 (2013)]
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journal
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March 2014 |
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
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journal
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June 2014 |
Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets
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journal
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December 2013 |
Many‐body symmetry‐adapted perturbation theory of intermolecular interactions. H 2 O and HF dimers
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journal
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November 1991 |
Perturbation theory for exchange forces, I
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journal
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October 1967 |
Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory
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journal
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April 2008 |