Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects

The Journal of Chemical Physics ◽

10.1063/1.474590 ◽

1997 ◽

Vol 107 (7) ◽

pp. 2488-2498 ◽

Author(s):

Erik van Lenthe ◽

Paul E. S. Wormer ◽

Ad van der Avoird

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Relativistic Effects ◽

Regular Approximation

Download Full-text

Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects

The Journal of Chemical Physics ◽

10.1063/1.481433 ◽

2000 ◽

Vol 112 (19) ◽

pp. 8279-8292 ◽

Author(s):

Erik van Lenthe ◽

Evert Jan Baerends

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Relativistic Effects ◽

Coupling Constants ◽

Regular Approximation ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text

Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects

The Journal of Chemical Physics ◽

10.1063/1.475889 ◽

1998 ◽

Vol 108 (12) ◽

pp. 4783-4796 ◽

Author(s):

Erik van Lenthe ◽

Ad van der Avoird ◽

Paul E. S. Wormer

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Interactions ◽

Relativistic Effects ◽

Regular Approximation

Download Full-text

Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance

The Journal of Chemical Physics ◽

10.1063/1.478680 ◽

1999 ◽

Vol 110 (16) ◽

pp. 7689-7698 ◽

Author(s):

S. K. Wolff ◽

T. Ziegler ◽

E. van Lenthe ◽

E. J. Baerends

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional Calculations ◽

Density Functional ◽

Relativistic Effects ◽

Zeroth Order ◽

Regular Approximation ◽

Nuclear Magnetic

Download Full-text

An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds

The Journal of Chemical Physics ◽

10.1063/1.1345509 ◽

2001 ◽

Vol 114 (10) ◽

pp. 4421 ◽

Author(s):

Paola Belanzoni ◽

Erik van Lenthe ◽

Evert Jan Baerends

Keyword(s):

Density Functional ◽

Relativistic Effects ◽

Functional Approach ◽

Magnetic Interactions ◽

Metal Compounds ◽

Regular Approximation

Download Full-text

Geometry optimizations in the zero order regular approximation for relativistic effects

The Journal of Chemical Physics ◽

10.1063/1.478813 ◽

1999 ◽

Vol 110 (18) ◽

pp. 8943-8953 ◽

Cited By ~ 1425

Author(s):

Erik van Lenthe ◽

Andreas Ehlers ◽

Evert-Jan Baerends

Keyword(s):

Relativistic Effects ◽

Regular Approximation

Download Full-text

Halogen Bond in (CH3)nX (X = N, P,n= 3; X = S,n= 2) and (CH3)nXO (X = N, P,n= 3; X = S,n= 2) Adducts with CF3I. Structural and Energy Analysis Including Relativistic Zero-Order Regular Approximation Approach in a Density Functional Theory Framework

The Journal of Physical Chemistry A ◽

10.1021/jp0255334 ◽

2002 ◽

Vol 106 (39) ◽

pp. 9114-9119 ◽

Author(s):

Pina Romaniello ◽

Francesco Lelj

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Energy Analysis ◽

Halogen Bond ◽

Functional Theory ◽

Approximation Approach ◽

Regular Approximation ◽

Theory Framework

Download Full-text

Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds

Journal of Chemical Theory and Computation ◽

10.1021/ct200234r ◽

2011 ◽

Vol 7 (9) ◽

pp. 2766-2779 ◽

Author(s):

Xuefei Xu ◽

Donald G. Truhlar

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Relativistic Effects ◽

Arsenic Compounds ◽

Effective Core Potentials

Download Full-text

Relativistic effects in the electronic structure of the monoxides and monocarbonyls of Ni, Pd, and Pt: Local and gradient‐corrected density functional calculations

The Journal of Chemical Physics ◽

10.1063/1.468551 ◽

1995 ◽

Vol 102 (9) ◽

pp. 3695-3702 ◽

Author(s):

Sai‐Cheong Chung ◽

Sven Krüger ◽

Gianfranco Pacchioni ◽

Notker Rösch

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Relativistic Effects

Download Full-text

The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

The Journal of Chemical Physics ◽

10.1063/1.472460 ◽

1996 ◽

Vol 105 (15) ◽

pp. 6505-6516 ◽

Cited By ~ 1003

Author(s):

E. van Lenthe ◽

J. G. Snijders ◽

E. J. Baerends

Keyword(s):

Relativistic Effects ◽

Closed Shell ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Regular Approximation

Download Full-text

Density functional calculations of molecular parity-violating effects within the zeroth-order regular approximation

The Journal of Chemical Physics ◽

10.1063/1.1869467 ◽

2005 ◽

Vol 122 (13) ◽

pp. 134316 ◽

Author(s):

Robert Berger ◽

Christoph van Wüllen

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Zeroth Order ◽

Regular Approximation

Download Full-text