(Q51432333)

5 April 2018

title

Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding. (English)

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density functional theory

main subject

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3

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André Severo Pereira Gomes

object named as

André Severo Pereira Gomes

series ordinal

2

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author name string

Sebastian Höfener

series ordinal

1

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5 April 2018

language of work or name

English

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publication date

1 January 2012

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5 April 2018

Journal of Chemical Physics

published in

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volume

136

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issue

4

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page(s)

044104

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5 April 2018

Local CC2 electronic excitation energies for large molecules with density fitting.

cites work

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Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting.

21 January 2018

1 reference

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

1 reference

QM/MM methods for biomolecular systems

21 January 2018

1 reference

Exact nonadditive kinetic potentials for embedded density functional theory

21 January 2018

1 reference

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

21 January 2018

1 reference

A flexible implementation of frozen-density embedding for use in multilevel simulations

21 January 2018

1 reference

Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory.

21 January 2018

1 reference

On the calculation of general response properties in subsystem density functional theory.

21 January 2018

1 reference

The merits of the frozen-density embedding scheme to model solvatochromic shifts

21 January 2018

1 reference

NMR solvent shifts of acetonitrile from frozen density embedding calculations

21 January 2018

1 reference

Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter.

21 January 2018

1 reference

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

21 January 2018

1 reference

Embedding theory for excited states.

21 January 2018

1 reference

Density Functional Partition Theory with Fractional Occupations

21 January 2018

1 reference

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation.

21 January 2018

1 reference

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.

21 January 2018

1 reference

Single-reference ab initio methods for the calculation of excited states of large molecules

21 January 2018

1 reference

Molecular Electronic-Structure Theory

21 January 2018

1 reference

Coupled cluster response functions

21 January 2018

1 reference

PyADF--a scripting framework for multiscale quantum chemistry

21 January 2018

1 reference

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

21 January 2018

1 reference

Density-orbital embedding theory

21 January 2018

1 reference

Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit

21 January 2018

1 reference

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory

21 January 2018

1 reference

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

21 January 2018

1 reference

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

21 January 2018

1 reference

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

21 January 2018

1 reference

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

21 January 2018

1 reference

Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3675845

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5 April 2018

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5 April 2018