(Q58738250)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

title

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

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

density functional theory

17 January 2020

main subject

1 reference

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

Lucas Visscher

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

author name string

S Maya Beyhan

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

Andreas W Götz

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

language of work or name

English

0 references

publication date

1 January 2010

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Physics

17 January 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

volume

132

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

issue

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

page(s)

044114

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

A new algorithm for molecular fragmentation in quantum chemical calculations.

17 January 2020

cites work

1 reference

QM/MM methods for biomolecular systems

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

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

21 January 2018

1 reference

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

21 January 2018

1 reference

NMR solvent shifts of acetonitrile from frozen density embedding calculations

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

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

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

21 January 2018

1 reference

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

21 January 2018

1 reference

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

21 January 2018

1 reference

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

21 January 2018

1 reference

Orbital-free embedding applied to the calculation of induced dipole moments in CO2...X (X = He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes.

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Orbital-free effective embedding potential at nuclear cusps.

21 January 2018

1 reference

21 January 2018

1 reference

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

21 January 2018

1 reference

The calculation of atomic fields

21 January 2018

1 reference

On the Stability of Molecules in the Thomas-Fermi Theory

21 January 2018

1 reference

Formation of Stable Molecules within the Statistical Theory of Atoms

21 January 2018

1 reference

The Thomas-Fermi Theory of Atoms, Molecules and Solids

21 January 2018

1 reference

Zur Theorie der Kernmassen

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

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

21 January 2018

1 reference

Microwave spectra and structures of KrAuF, KrAgF, and KrAgBr; 83Kr nuclear quadrupole coupling and the nature of noble gas-noble metal halide bonding

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3297886

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20113026%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

1 reference