相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Relativistic Spin-Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom
Ben Joseph R. Cuyacot et al.
CHEMISTRY-A EUROPEAN JOURNAL (2022)
Quasi-Relativistic Calculation of EPR g Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance
Yannick J. Franzke et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)
The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals
Debora Misenkova et al.
JOURNAL OF CHEMICAL PHYSICS (2022)
ReSpect: Relativistic spectroscopy DFT program package
Michal Repisky et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table
Jan Vicha et al.
CHEMICAL REVIEWS (2020)
A Terminal Iridium Oxo Complex with a Triplet Ground State
Daniel Delony et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit Terms
Artur Wodynski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems
Stanislav Komorovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts
Pankaj L. Bora et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained
Jan Vicha et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes
Saurabh Kumar Singh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
Roberto Di Remigio et al.
MOLECULAR PHYSICS (2017)
Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling
Jan Novotny et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Homolytic N-H Activation of Ammonia: Hydrogen Transfer of Parent Iridium Ammine, Amide, lmide, and Nitride Species
Markus G. Scheibel et al.
INORGANIC CHEMISTRY (2015)
Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects
Sebastian Gohr et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform
M. Alvarez-Moreno et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate
Frederic Gendron et al.
INORGANIC CHEMISTRY (2014)
Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal
Dayan Paez Hernandez et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2014)
Relativistic calculations of magnetic resonance parameters: background and some recent developments
Jochen Autschbach
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors
Dmitry Ganyushin et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Synthesis and Reactivity of a Transient, Terminal Nitrido Complex of Rhodium
Markus G. Scheibel et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Closed-shell and open-shell square-planar iridium nitrido complexes
Markus G. Scheibel et al.
NATURE CHEMISTRY (2012)
Square-Planar Iridium(II) and Iridium(III) Amido Complexes Stabilized by a PNP Pincer Ligand
Jenni Meiners et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)
Assessment of higher-order spin-orbit effects on electronic g-tensors of d 1 transition-metal complexes by relativistic two- and four-component methods
Peter Hrobarik et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Relativistic four-component calculations of electronic g-tensors in the matrix Dirac-Kohn-Sham framework
Michal Repisky et al.
CHEMICAL PHYSICS LETTERS (2010)
Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects
Zilvinas Rinkevicius et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y-Cd
Kenneth G. Dyall
THEORETICAL CHEMISTRY ACCOUNTS (2007)
An alternative approach to the g-matrix: Theory and applications
Helene Bolvin
CHEMPHYSCHEM (2006)
Relativistic two-component calculations of electronic g-tensors that include spin polarization -: art. no. 244103
I Malkin et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Perturbational relativistic-theory of electron spin resonance g-tensor
P Manninen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Density functional calculations of electronic g-tensors using spin-orbit pseudopotentials and mean-field all-electron spin-orbit operators
OL Malkina et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)