Choice of atomic orbitals to evaluate sensitive properties of molecules: An example of NMR chemical shifts (original) (raw)

Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?

Olga Malkin

Chemical Physics Letters, 1998

Nuclear shielding constants by density functional theory with gauge including atomic orbitals

Journal of Chemical …, 2000

Calculations of NMR shielding constants by uncoupled density functional theory

Chemical Physics Letters, 1993

The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory

Dmitry Skachkov

Journal of Chemical Theory and Computation, 2010

Ab Initio Calculations of NMR Parameters for Diatomic Molecules. An Exercise in Computational Chemistry

Roderick Wasylishen

Journal of Chemical Education, 2001

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding

Stephan P. A. Sauer

Journal of Chemical Theory and Computation, 2008

Spin-orbit correction to NMR shielding constants from density functional theory

Chemical Physics Letters, 1996

Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

Thomas Theis

arXiv: Computational Physics, 2018

14,15 N NMR Shielding Constants from Density Functional Theory

The Journal of Physical Chemistry A, 2003

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Peter Pulay

Journal of the American Chemical Society, 1990

Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin–spin coupling constants of three isomers of C20

2008

Effect of rotation and vibration on nuclear magnetic resonance chemical shifts: Density functional theory calculations

Tucker Carrington

The Journal of Chemical Physics, 1999

Calculations of NMR shielding constants beyond uncoupled density functional theory. IGLO approach

Chemical Physics Letters, 1993

High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants

Corentin Poidevin

The density functional calculation of nuclear shielding constants using London atomic orbitals

Susan Colwell

The Journal of Chemical Physics, 1995

Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations

Jonathan Bohmann

Chemical Physics, 1997

Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

2013

Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals

Róbert Izsák

Journal of chemical theory and computation, 2018

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

Evert-jan Baerends

The Journal of Chemical Physics, 1999

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory

Miquel Solà

2003

Recent Advances in Theoretical and Physical Aspects of NMR Chemical Shifts

Cynthia J. Jameson

Kimika, 2015

Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods

Lars Hemmingsen, Stephan P. A. Sauer

The Journal of chemical physics, 2011

Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants

Chemical reviews, 1999

Density Functional Theory Calculations of the Nuclear Magnetic Resonance Parameters for Two Dihydrochalcones

Nino Russo

Journal of Computational and Theoretical Nanoscience, 2012

Effects of stereoelectronic interactions on the relativistic spin-orbit and paramagnetic components of the (13)C NMR shielding tensors of dihaloethenes

Renan Vidal Viesser

Physical chemistry chemical physics : PCCP, 2015

Assessment of DFT functionals with NMR chemical shifts

Robert Laskowski

Physical Review B, 2013

Paramagnetic NMR chemical shift theory : combined ab initio /density-functional theory method

Syed Awais Rouf

2017

Absolute NMR shielding scales in methyl halides obtained from experimental and calculated nuclear spin-rotation constants

Gustavo Aucar

Physical Review A

Nuclear magnetic resonance shielding tensors calculated with kinetic energy density-dependent exchange-correlation functionals

Chemical Physics Letters, 2004

Theory of nuclear electric shielding in molecules

Riccardo Zanasi

Physical Review A, 1981

Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results

The Journal of Chemical Physics, 1996

Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model

Roberto Cammi

The Journal of Chemical Physics, 1999

Nuclear charge-distribution effects on the NMR spectroscopy parameters

Gustavo Aucar

The Journal of Chemical Physics, 2012