UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 126

Sortiert nach

ReSpect: Relativistic spectroscopy DFT program package

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184101-184101

2020

Volltextzugriff (PDF)

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.980-991

2015

Volltextzugriff (PDF)

Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure

The Journal of chemical physics, 2011-01, Vol.134 (4), p.044111-044111-8

2011

Volltextzugriff (PDF)

Distinguishing "Through-Space" from "Through-Bonds" Contribution in Indirect Nuclear Spin-Spin Coupling: General Approaches Applied to Complex JPP and JPSe Scalar Couplings

Journal of the American Chemical Society, 2022-06, Vol.144 (24), p.10768-10784

2022

Volltextzugriff (PDF)

An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties

Journal of the American Chemical Society, 1997-12, Vol.119 (51), p.12669-12670

1997

Volltextzugriff (PDF)

Distinguishing “Through-Space” from “Through-Bonds” Contribution in Indirect Nuclear Spin–Spin Coupling: General Approaches Applied to Complex J PP and J PSe Scalar Couplings

Journal of the American Chemical Society, 2022-06, Vol.144 (24), p.10768-10784

2022

Volltextzugriff (PDF)

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

Journal of computational chemistry, 2002-06, Vol.23 (8), p.794-803

2002

Volltextzugriff (PDF)

Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

Journal of the American Chemical Society, 2000-09, Vol.122 (38), p.9206-9218

2000

Volltextzugriff (PDF)

A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation

The Journal of chemical physics, 2008-03, Vol.128 (10), p.104101-104101

2008

Volltextzugriff (PDF)

Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14209-14219

2013

Volltextzugriff (PDF)

Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

The Journal of chemical physics, 2006-08, Vol.125 (5), p.054110-054110

2006

Volltextzugriff (PDF)

Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals

The Journal of chemical physics, 2010-04, Vol.132 (15), p.154101-154101-8

2010

Volltextzugriff (PDF)

Transmission of spin-polarization by π-orbitals: an approach to assessing its effect on NMR spin-spin coupling and EPR hyperfine structure

Physical chemistry chemical physics : PCCP, 2022-10, Vol.24 (39), p.2439-2449

2022

Volltextzugriff (PDF)

Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g -tensor and hyperfine tensor

The Journal of chemical physics, 2006-02, Vol.124 (8), p.084108-084108-8

2006

Volltextzugriff (PDF)

Nuclear Scalar Spin−Spin Couplings and Geometries of Hydrogen Bonds

Journal of the American Chemical Society, 2000-03, Vol.122 (9), p.1979-1988

2000

Volltextzugriff (PDF)

Density Functional Calculations of Electronic g-Tensors for Semiquinone Radical Anions. The Role of Hydrogen Bonding and Substituent Effects

Journal of the American Chemical Society, 2002-03, Vol.124 (11), p.2709-2722

2002

Volltextzugriff (PDF)

Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks

Molecular physics, 2017-01, Vol.115 (1-2), p.75-89

2017

Volltextzugriff (PDF)

Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-05, Vol.121 (18), p.3580-3587

2017

Volltextzugriff (PDF)

Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework

Chemical physics letters, 2010-03, Vol.488 (1), p.94-97

2010

Volltextzugriff (PDF)

Relativistic calculations of electric field gradients using the Douglas–Kroll method

Chemical physics letters, 2002-07, Vol.361 (3), p.231-236

2002

Volltextzugriff (PDF)

Energy anisotropy as a function of the direction of spin magnetization for a doublet system

The Journal of chemical physics, 2016-11, Vol.145 (17), p.174108-174108

2016

Volltextzugriff (PDF)

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

The Journal of chemical physics, 2015-03, Vol.142 (11), p.114102-114102

2015

Volltextzugriff (PDF)

Relativistic two-component calculations of electronic g-tensors that include spin polarization

The Journal of chemical physics, 2005-12, Vol.123 (24), p.244103-244103

2005

Volltextzugriff (PDF)

Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme

Journal of computational chemistry, 2014-09, Vol.35 (23), p.1725-1737

2014

Volltextzugriff (PDF)

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes

The Journal of chemical physics, 2007-01, Vol.126 (2), p.024107-024107

2007

Volltextzugriff (PDF)

1 – 25 von 126

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(82)
Mit Volltextzugriff
(125)

Publikationsform

Sprache

Englisch
(121)
Japanisch
(27)
Deutsch
(1)

Erscheinungsjahr

n.n

Thema

Science & Technology
(55)
Chemistry
(54)
Physical Sciences
(52)
Physics
(39)
Chemistry, Physical
(38)
Physics, Atomic, Molecular & Chemical
(37)
Chemistry, Multidisciplinary
(12)
Relativistic Effects
(10)
Density Functional Theory
(9)
Physical And Theoretical Chemistry
(8)
General Physics And Astronomy
(7)
Exact Sciences And Technology
(6)
Mathematical Analysis
(6)
Applications
(5)
Chemical Shifts
(5)
Nmr Chemical Shifts
(5)
Spin-Orbit Coupling
(5)
Algorithms
(4)
Atomic And Molecular Physics
(4)
Chemistry: 440
(4)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

ReSpect: Relativistic spectroscopy DFT program package

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure

Distinguishing "Through-Space" from "Through-Bonds" Contribution in Indirect Nuclear Spin-Spin Coupling: General Approaches Applied to Complex JPP and JPSe Scalar Couplings

An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties

Distinguishing “Through-Space” from “Through-Bonds” Contribution in Indirect Nuclear Spin–Spin Coupling: General Approaches Applied to Complex J PP and J PSe Scalar Couplings

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation

Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems

Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals

Transmission of spin-polarization by π-orbitals: an approach to assessing its effect on NMR spin-spin coupling and EPR hyperfine structure

Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g -tensor and hyperfine tensor

Nuclear Scalar Spin−Spin Couplings and Geometries of Hydrogen Bonds

Density Functional Calculations of Electronic g-Tensors for Semiquinone Radical Anions. The Role of Hydrogen Bonding and Substituent Effects

Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks

Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways

Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework

Relativistic calculations of electric field gradients using the Douglas–Kroll method

Energy anisotropy as a function of the direction of spin magnetization for a doublet system

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

Relativistic two-component calculations of electronic g-tensors that include spin polarization

Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes

Suchergebnisse filtern