A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

Investigating inclusion complexes using quantum chemical methods

(2012) Mark P. Waller et al.   CHEMICAL SOCIETY REVIEWS

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

(2011) Lars Goerigk et al.   CHEMPHYSCHEM

Model for the fast estimation of basis set superposition error in biomolecular systems

(2011) John C. Faver et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Efficient counterpoise corrections by a perturbative approach

(2011) Jia Deng et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

(2011) Graham D. Fletcher et al.   Journal of Chemical Theory and Computation

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

(2011) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Acceleration of the GAMESS-UK electronic structure package on graphical processing units

(2011) Karl A. Wilkinson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods

(2011) Jens Antony et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Computational energy-based redesign of robust proteins

(2010) Giovanni Stracquadanio et al.   COMPUTERS & CHEMICAL ENGINEERING

Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)

(2010) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

A divide and conquer real space finite-element Hartree–Fock method

(2010) R. Alizadegan et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

(2010) Martin Korth   Journal of Chemical Theory and Computation

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

(2010) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Parallel Fock matrix construction with distributed shared memory model for the FMO-MO method

(2010) Hiroaki Umeda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study

(2010) Niels Hansen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors

(2009) Frank Jensen   Journal of Chemical Theory and Computation

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes

(2009) Holger Kruse et al.   Journal of Physical Chemistry C

Effects of confinement and crowding on folding of model proteins

(2008) M. Wojciechowski et al.   BIOSYSTEMS

Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

(2008) David Asturiol et al.   JOURNAL OF CHEMICAL PHYSICS

Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane

(2008) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide

(2007) Haydée Valdés et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY