Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

(2015) Maximillian J. S. Phipps et al.   CHEMICAL SOCIETY REVIEWS

Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes

(2015) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials

(2014) Qin Wu   JOURNAL OF CHEMICAL PHYSICS

Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme

(2014) Peifeng Su et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Open-shell pair interaction energy decomposition analysis (PIEDA): Formulation and application to the hydrogen abstraction in tripeptides

(2013) Mandy C. Green et al.   JOURNAL OF CHEMICAL PHYSICS

Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: Theory and analysis of the water dimer

(2013) R. Julian Azar et al.   JOURNAL OF CHEMICAL PHYSICS

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

(2013) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

(2013) Alston J. Misquitta   Journal of Chemical Theory and Computation

An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method

(2012) Sylvester Ndambuki et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Free energy decomposition analysis of bonding and nonbonding interactions in solution

(2012) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Variationally determined electronic states for the theoretical analysis of intramolecular interaction: I. Resonance energy and rotational barrier of the C–N bond in formamide and its analogs

(2012) Kenta Yamada et al.   THEORETICAL CHEMISTRY ACCOUNTS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Electron Density Based Partitioning Scheme of Interaction Energies

(2011) Marcos Mandado et al.   Journal of Chemical Theory and Computation

Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

(2011) Stephan N. Steinmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

(2011) Yirong Mo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy decomposition analysis

(2011) Moritz von Hopffgarten et al.   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

Energy partitioning scheme based on self-consistent method for subsystems: Populational space approach

(2010) Piotr De Silva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes

(2008) Piotr S. Żuchowski et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

(2008) Rustam Z. Khaliullin et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis†

(2008) Peter Reinhardt et al.   Journal of Chemical Theory and Computation