(Q51613802)

8 April 2018

title

Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants. (English)

1 reference

8 April 2018

author name string

Eric Prochnow

series ordinal

1

1 reference

8 April 2018

Alexander A Auer

series ordinal

2

1 reference

8 April 2018

language of work or name

English

0 references

publication date

1 February 2010

1 reference

8 April 2018

Journal of Chemical Physics

published in

1 reference

8 April 2018

volume

132

1 reference

8 April 2018

issue

6

1 reference

8 April 2018

page(s)

064109

1 reference

8 April 2018

Coupled-cluster theory in quantum chemistry

cites work

1 reference

Higher-order equation-of-motion coupled-cluster methods.

21 January 2018

1 reference

Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files.

21 January 2018

1 reference

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives.

21 January 2018

1 reference

Parallel implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine

21 January 2018

1 reference

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.

21 January 2018

1 reference

The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations

21 January 2018

1 reference

Structure assignment in the solid state by the coupling of quantum chemical calculations with NMR experiments: a columnar hexabenzocoronene derivative

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

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

21 January 2018

1 reference

Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

1 reference

A fifth-order perturbation comparison of electron correlation theories

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

1 reference

The prediction of molecular equilibrium structures by the standard electronic wave functions

21 January 2018

1 reference

Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit.

21 January 2018

1 reference

Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals.

21 January 2018

1 reference

Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional

21 January 2018

1 reference

An accurate density functional method for the study of magnetic properties: the PBE0 model

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3310282

1 reference

8 April 2018

1 reference

8 April 2018