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

Mykhaylo Krykunov; Tom Ziegler; Erik van Lenthe

doi:10.1002/qua.21985

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

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 ◽

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

Download Full-text

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

Download Full-text

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

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 ◽

Cited By ~ 34

Author(s):

Robert Berger ◽

Christoph van Wüllen

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Zeroth Order ◽

Regular Approximation

Download Full-text

Product Distribution Control for Glucosamine Condensation: Nuclear Magnetic Resonance (NMR) Investigation Substantiated by Density Functional Calculations

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.6b05057 ◽

2017 ◽

Vol 56 (11) ◽

pp. 2925-2934 ◽

Cited By ~ 9

Author(s):

Lingyu Jia ◽

Zhenzhou Zhang ◽

Yan Qiao ◽

Christian Marcus Pedersen ◽

Hui Ge ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional Calculations ◽

Density Functional ◽

Product Distribution ◽

Nuclear Magnetic

Download Full-text

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

Download Full-text

Impurity-bound small polarons in ZnO: Hybrid density functional calculations

Physical Review B ◽

10.1103/physrevb.80.115217 ◽

2009 ◽

Vol 80 (11) ◽

Cited By ~ 62

Author(s):

Mao-Hua Du ◽

S. B. Zhang

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hybrid Density Functional ◽

Small Polarons

Download Full-text

Hybrid Density Functional Calculations of Formic Acid on Anatase TiO2(101) Surfaces

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b06957 ◽

2017 ◽

Vol 121 (32) ◽

pp. 17417-17420 ◽

Cited By ~ 5

Author(s):

L. Kou ◽

Th. Frauenheim ◽

A. L. Rosa ◽

E. N. Lima

Keyword(s):

Formic Acid ◽

Density Functional Calculations ◽

Density Functional ◽

Anatase Tio2 ◽

Hybrid Density Functional

Download Full-text

Interpolative Separable Density Fitting Decomposition for Accelerating Hybrid Density Functional Calculations with Applications to Defects in Silicon

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00807 ◽

2017 ◽

Vol 13 (11) ◽

pp. 5420-5431 ◽

Cited By ~ 17

Author(s):

Wei Hu ◽

Lin Lin ◽

Chao Yang

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Density Fitting ◽

Hybrid Density Functional

Download Full-text

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

Computer Physics Communications ◽

10.1016/j.cpc.2018.04.010 ◽

2018 ◽

Vol 230 ◽

pp. 21-26 ◽

Cited By ~ 3

Author(s):

Jaewook Kim ◽

Sungwoo Kang ◽

Jaechang Lim ◽

Sang-Yeon Hwang ◽

Woo Youn Kim

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Real Space ◽

Numerical Grid ◽

Hybrid Density Functional

Download Full-text