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

Robert Berger; Christoph van Wüllen

doi:10.1063/1.1869467

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 ◽

Cited By ~ 34

Author(s):

Robert Berger ◽

Christoph van Wüllen

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Zeroth Order ◽

Regular Approximation

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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 ◽

Cited By ~ 343

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

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Hybrid density functional calculations of nuclear magnetic shieldings using Slater-type orbitals and the zeroth-order regular approximation

International Journal of Quantum Chemistry ◽

10.1002/qua.21985 ◽

2009 ◽

Vol 109 (8) ◽

pp. 1676-1683 ◽

Cited By ~ 45

Author(s):

Mykhaylo Krykunov ◽

Tom Ziegler ◽

Erik van Lenthe

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Slater Type Orbitals ◽

Slater Type ◽

Zeroth Order ◽

Regular Approximation ◽

Hybrid Density Functional ◽

Nuclear Magnetic

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Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches

Theoretical Chemistry Accounts ◽

10.1007/s00214-010-0880-x ◽

2011 ◽

Vol 129 (3-5) ◽

pp. 453-466 ◽

Cited By ~ 47

Author(s):

Jochen Autschbach ◽

Benjamin Pritchard

Keyword(s):

Density Functional Theory ◽

Linear Response ◽

Density Functional ◽

Zeroth Order ◽

Functional Theory ◽

Expectation Value ◽

Regular Approximation

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The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry

The Journal of Chemical Physics ◽

10.1063/1.1899143 ◽

2005 ◽

Vol 122 (20) ◽

pp. 204103 ◽

Cited By ~ 189

Author(s):

Fan Wang ◽

Tom Ziegler ◽

Erik van Lenthe ◽

Stan van Gisbergen ◽

Evert Jan Baerends

Keyword(s):

Density Functional ◽

Time Dependent ◽

Zeroth Order ◽

Excitation Energies ◽

Regular Approximation ◽

Two Component ◽

Dependent Density

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Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin−Spin Coupling in Heavy Metal Compounds

Journal of Chemical Theory and Computation ◽

10.1021/ct900535d ◽

2009 ◽

Vol 6 (1) ◽

pp. 223-234 ◽

Cited By ~ 49

Author(s):

Salvador Moncho ◽

Jochen Autschbach

Keyword(s):

Heavy Metal ◽

Density Functional ◽

Spin Coupling ◽

Hybrid Density Functional Theory ◽

Zeroth Order ◽

Functional Theory ◽

Metal Compounds ◽

Regular Approximation ◽

Spin Spin Coupling ◽

Hybrid Density Functional

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A simplified scheme for relativistic density functional computation in the zeroth-order regular approximation

Chemical Physics Letters ◽

10.1016/s0009-2614(99)01245-2 ◽

2000 ◽

Vol 316 (3-4) ◽

pp. 318-323 ◽

Cited By ~ 23

Author(s):

Fan Wang ◽

Gongyi Hong ◽

Lemin Li

Keyword(s):

Density Functional ◽

Zeroth Order ◽

Regular Approximation

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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 ◽

Cited By ~ 96

Author(s):

Erik van Lenthe ◽

Evert Jan Baerends

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Relativistic Effects ◽

Zero Order ◽

Coupling Constants ◽

Regular Approximation ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation

Molecular Physics ◽

10.1080/00268976.2013.796415 ◽

2013 ◽

Vol 111 (16-17) ◽

pp. 2544-2554 ◽

Cited By ~ 39

Author(s):

Jochen Autschbach

Keyword(s):

Density Functional ◽

Magnetic Shielding ◽

Zeroth Order ◽

Exchange Correlation ◽

Regular Approximation ◽

Nuclear Magnetic

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Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation

The Journal of Chemical Physics ◽

10.1063/1.3123765 ◽

2009 ◽

Vol 130 (19) ◽

pp. 194102 ◽

Cited By ~ 35

Author(s):

Ajitha Devarajan ◽

Alexander Gaenko ◽

Jochen Autschbach

Keyword(s):

Linear Response ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Zeroth Order ◽

Regular Approximation ◽

Two Component ◽

Complex Linear

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Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation

The Journal of Chemical Physics ◽

10.1063/1.2047554 ◽

2005 ◽

Vol 123 (14) ◽

pp. 144101 ◽

Cited By ~ 54

Author(s):

Daoling Peng ◽

Wenli Zou ◽

Wenjian Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Zeroth Order ◽

Functional Theory ◽

Regular Approximation

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