Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions

Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory

(2017) Robert Sedlak et al.   Journal of Chemical Theory and Computation

Quantifying Electron Correlation of the Chemical Bond

(2017) James L. McDonagh et al.   Journal of Physical Chemistry Letters

Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

(2017) Eduardo Romero-Montalvo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

(2016) Wolfgang B. Schneider et al.   Journal of Chemical Theory and Computation

Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

(2016) Alex L. Wilson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

(2016) Paul R. Horn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

(2016) Peter Maxwell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen bond cooperativity and anticooperativity within the water hexamer

(2016) José Manuel Guevara-Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach

(2016) E. Francisco et al.   THEORETICAL CHEMISTRY ACCOUNTS

An Interacting Quantum Atoms Analysis of the Metal–Metal Bond in [M2(CO)8]n Systems

(2015) Davide Tiana et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate prediction of polarised high order electrostatic interactions for hydrogen bonded complexes using the machine learning method kriging

(2015) Timothy J. Hughes et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds

(2015) Ekaterina Bartashevich et al.   Computational and Theoretical Chemistry

IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions

(2015) Ignacy Cukrowski   Computational and Theoretical Chemistry

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

(2015) Rodrigo Chávez-Calvillo et al.   Computational and Theoretical Chemistry

Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

(2014) Chérif F. Matta   JOURNAL OF COMPUTATIONAL CHEMISTRY

Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures

(2014) Lars Goerigk et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

(2013) José Manuel Guevara-Vela et al.   CHEMISTRY-A EUROPEAN JOURNAL

Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries

(2013) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

(2013) Ignacy Cukrowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies

(2012) Pavel Hobza   ACCOUNTS OF CHEMICAL RESEARCH

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2011) Lars Goerigk et al.   CHEMPHYSCHEM

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

(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

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

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

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

Density functional theory with London dispersion corrections

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

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

(2008) Jan Řezáč et al.   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS

Two complementary molecular energy decomposition schemes: The Mayer and Ziegler–Rauk methods in comparison

(2008) Sergei F. Vyboishchikov et al.   JOURNAL OF CHEMICAL PHYSICS

Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective

(2008) A. Martín Pendás et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY