Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations

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

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

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

(2015) Jonathan Thirman et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning

(2015) Martin Rahm et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals

(2015) Shaama Mallikarjun Sharada et al.   MOLECULAR PHYSICS

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

Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H2O)n, n = 6, 11, and 16

(2013) Suehiro Iwata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

(2012) R. Julian Azar et al.   JOURNAL OF CHEMICAL PHYSICS

Free energy decomposition analysis of bonding and nonbonding interactions in solution

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

Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis

(2012) Erika A. Cobar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations

(2011) Eloy Ramos-Cordoba et al.   FARADAY DISCUSSIONS

Directional Dependence of Hydrogen Bonds: A Density-Based Energy Decomposition Analysis and Its Implications on Force Field Development

(2011) Zhenyu Lu et al.   Journal of Chemical Theory and Computation

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

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

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

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

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

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