Related references
Note: Only part of the references are listed.Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations
Ahmet Altun et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface
John M. Herbert et al.
MOLECULES (2021)
Efficient Density-Fitted Explicitly Correlated Dispersion and Exchange Dispersion Energies
Monika Kodrycka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond
John M. Herbert et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA-ellipticine and buckycatcher-fullerene
Francisco Ballesteros et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
CLIFF: A component-based, machine-learned, intermolecular force field
Jeffrey B. Schriber et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory
Kevin Carter-Fenk et al.
ACCOUNTS OF CHEMICAL RESEARCH (2021)
Requirements for an accurate dispersion-corrected density functional
Alastair J. A. Price et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory
Montgomery Gray et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding
Kevin Carter-Fenk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions
John M. Herbert
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion-Water Hydrogen Bonding at the Air/Water Interface
Suranjan K. Paul et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
Yasmine S. Al-Hamdani et al.
NATURE COMMUNICATIONS (2021)
Recent developments in symmetry-adapted perturbation theory
Konrad Patkowski
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules
Brian D. Nguyen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces
Michael P. Metz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals
Jan Hermann et al.
PHYSICAL REVIEW LETTERS (2020)
Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations on Torpedo Californica Acetylcholinesterase Join Forces with the Chemist’s Intuition
Nitai Sylvetsky
Scientific Reports (2020)
Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory (vol 15, pg 5965, 2019)
Monika Kodrycka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set
Anouar Benali et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Charge Separation and Charge Transfer in the Low-Lying Excited States of Pentacene
Bushra Alam et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Basis set extrapolation in pair natural orbital theories
Kesha Sorathia et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Reinterpreting π-stacking
Kevin Carter-Fenk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Electrostatics does not dictate the slip-stacked arrangement of aromatic π-π interactions
Kevin Carter-Fenk et al.
CHEMICAL SCIENCE (2020)
Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion
Kevin Carter-Fenk et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Underestimated Noncovalent Interactions in Protein Data Bank
Zhijian Xu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory
Kuan-Yu Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory
Monika Kodrycka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions
Muhammad Shahbaz et al.
THEORETICAL CHEMISTRY ACCOUNTS (2019)
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)
Cation-π interactions in protein-ligand binding: theory and data-mining reveal different roles for lysine and arginine
Kiran Kumar et al.
CHEMICAL SCIENCE (2018)
Dispersion Energy of Symmetry-Adapted Perturbation Theory from the Explicitly Correlated F12 Approach
Michal Przybytek
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Moller-Plesset Perturbation Theory
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)
Ka Un Lao et al.
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 Surprising Importance of Peptide Bond Contacts in Drug-Protein Interactions
Robert M. t Parrish et al.
CHEMISTRY-A EUROPEAN JOURNAL (2017)
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
Jan Hermann et al.
CHEMICAL REVIEWS (2017)
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
Gregory J. O. Beran
CHEMICAL REVIEWS (2016)
A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations
Tim Gould et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials
J. R. Schmidt et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
London Dispersion in Molecular Chemistry-Reconsidering Steric Effects
J. Philipp Wagner et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (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)
Current Understanding of Van der Waals Effects in Realistic Materials
Alexandre Tkatchenko
ADVANCED FUNCTIONAL MATERIALS (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)
Determination of Structure and Properties of Molecular Crystals from First Principles
Krzysztof Szalewicz
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields
Jiali Gao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
Tomas Bucko 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)
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method (vol 139, 034107, 2013)
Ka Un Lao 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)
Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
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 (vol 8, pg 2835, 2012)
Joanna C. Flick et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
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)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures (vol 7, pg 2427, 2011)
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Quantum-Mechanical Evaluation of π-π versus Substituent-π Interactions in π Stacking: Direct Evidence for the Wheeler-Houk Picture
Robert M. Parrish et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions
Georg Jansen
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Energy Component Analysis of π Interactions
C. David Sherrill
ACCOUNTS OF CHEMICAL RESEARCH (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)
Improved Density Dependent Correction for the Description of London Dispersion Forces
Tomas Bucko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the Gold Standard, CCSD(T) at the Complete Basis Set Limit?
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
Robert Sedlak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Density-Dependent Onset of the Long-Range Exchange: A Key to Donor-Acceptor Properties
Marcin Modrzejewski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Assessment of Kohn-Sham density functional theory and Moller-Plesset perturbation theory for ionic liquids
Stefan Zahn et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
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)
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
Aleksandr V. Marenich et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
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)
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)
Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
Michael S. Marshall 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)
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
Jan Rezac 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)
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
Ewa Papajak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Sandwich Benzene Dimers
Edward G. Hohenstein et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Minimally augmented Karlsruhe basis sets
Jingjing Zheng et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Twenty-five years of Sanibel symposia: A brief historic and scientific survey
Per-Olov Löwdin
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Property-optimized Gaussian basis sets for molecular response calculations
Dmitrij Rappoport et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Direct detection of CH/π interactions in proteins
Michael J. Plevin et al.
NATURE CHEMISTRY (2010)
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
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Importance of Dispersion and Electron Correlation in ab Initio Protein Folding
Xiao He et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes
Patrick Bultinck et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Improved supermolecular second order Moller-Plesset intermolecular interaction energies using time-dependent density functional response theory
Andreas Hesselmann
JOURNAL OF CHEMICAL PHYSICS (2008)
Uniqueness and basis set dependence of iterative Hirshfeld charges
Patrick Bultinck et al.
CHEMICAL PHYSICS LETTERS (2007)
Critical analysis and extension of the Hirshfeld atoms in molecules
Patrick Bultinck et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
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)
Efficient calculation of coupled Kohn-Sham dynamic susceptibility functions and dispersion energies with density fitting
R Bukowski et al.
CHEMICAL PHYSICS LETTERS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY 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)
The anticancer drug ellipticine forms covalent DNA adducts, mediated by human cytochromes P450, through metabolism to 13-hydroxyellipticine and ellipticine N2-oxide
M Stiborová et al.
CANCER RESEARCH (2004)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
C-H•••π-interactions in proteins
M Brandl et al.
JOURNAL OF MOLECULAR BIOLOGY (2001)
Share Paper
