(Q43247086)

17 November 2017

title

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

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17 November 2017

Qin Wu

1

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Paul W. Ayers

object named as

Paul W Ayers

series ordinal

2

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author name string

Yingkai Zhang

series ordinal

3

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17 November 2017

language of work or name

English

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publication date

1 October 2009

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Journal of Chemical Physics

17 November 2017

published in

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17 November 2017

volume

131

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17 November 2017

issue

16

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17 November 2017

page(s)

164112

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Towards a force field based on density fitting

17 November 2017

cites work

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Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy

21 January 2018

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Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

21 January 2018

1 reference

Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules.

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1 reference

Energy partitioning schemes.

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1 reference

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

21 January 2018

1 reference

Energy decomposition analysis of covalent bonds and intermolecular interactions.

21 January 2018

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Is the Hydrogen Bond in Water Dimer and Ice Covalent?

21 January 2018

1 reference

Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.

21 January 2018

1 reference

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

Direct method for optimized effective potentials in density-functional theory.

21 January 2018

1 reference

Optimized effective potential method: is it possible to obtain an accurate representation of the response function for finite orbital basis sets?

21 January 2018

1 reference

Advances in methods and algorithms in a modern quantum chemistry program package.

21 January 2018

1 reference

High performance computational chemistry: An overview of NWChem a distributed parallel application

21 January 2018

1 reference

Covalency of the Hydrogen Bond in Ice: A Direct X-Ray Measurement

21 January 2018

1 reference

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: the importance of the charge transfer contribution

21 January 2018

1 reference

Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations

21 January 2018

1 reference

Accurate description of van der Waals complexes by density functional theory including empirical corrections

21 January 2018

1 reference

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

Interaction Energies of Hydrogen-Bonded Formamide Dimer, Formamidine Dimer, and Selected DNA Base Pairs Obtained with Large Basis Sets of Atomic Orbitals

21 January 2018

1 reference

Cooperative effects in simulated water

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.3253797

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17 November 2017

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