Modelling excited states of weakly bound complexes with density functional theory. (Q48888006)

16 February 2018

title

Modelling excited states of weakly bound complexes with density functional theory. (English)

1 reference

16 February 2018

author

Nicholas A. Besley

series ordinal

2

1 reference

16 February 2018

author name string

Edward A Briggs

series ordinal

1

1 reference

16 February 2018

language of work or name

English

0 references

publication date

1 July 2014

1 reference

16 February 2018

Physical Chemistry Chemical Physics

number of pages

8

1 reference

based on heuristic

inferred from page(s)

published in

1 reference

16 February 2018

volume

16

1 reference

16 February 2018

page(s)

14455-14462

1 reference

16 February 2018

issue

28

1 reference

16 February 2018

Self-Consistent Equations Including Exchange and Correlation Effects

cites work

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: a theoretical study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Empirically corrected DFT and semi-empirical methods for non-bonding interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Semiempirical hybrid density functional with perturbative second-order correlation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Dispersion corrections to density functionals for water aromatic interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared withab initioquantum mechanics calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Can density functional theory describe the NO(X2Π)-Ar and NO(A2Σ+)-Ar van der Waals complexes?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Theoretical study of the electronic excitations of free-base porphyrin-Ar2 van der Waals complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Self-consistent field calculations of excited states using the maximum overlap method (MOM).

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Calculating excited state properties using Kohn-Sham density functional theory.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Interaction of the NO 3pπ Rydberg state with Ar: potential energy surfaces and spectroscopy

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Basis-set convergence in correlated calculations on Ne, N2, and H2O

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Interaction of NO(A2Sigma+) with rare gas atoms: potential energy surfaces and spectroscopy.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Density functional theory and molecular clusters

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP55361B

21 January 2018

Identifiers

DOI

10.1039/C3CP55361B

1 reference

16 February 2018

PubMed ID

24531883

1 reference

16 February 2018