Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes

Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2−

(2015) Frédéric Gendron et al.   DALTON TRANSACTIONS

Effective bond orders from two-step spin–orbit coupling approaches: The I2, At2, IO+, and AtO+ case studies

(2015) Rémi Maurice et al.   JOURNAL OF CHEMICAL PHYSICS

Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets

(2015) Kamal Sharkas et al.   Journal of Chemical Theory and Computation

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles

(2015) Frédéric Gendron et al.   Journal of Physical Chemistry Letters

Assessing the exchange coupling in binuclear lanthanide(iii) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy2 derivative

(2015) Chun Y. Chow et al.   Chemical Science

Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models

(2014) Frédéric Gendron et al.   CHEMISTRY-A EUROPEAN JOURNAL

The density matrix renormalization group for ab initio quantum chemistry

(2014) Sebastian Wouters et al.   EUROPEAN PHYSICAL JOURNAL D

Magnetic Properties and Electronic Structures of Ar3UIV–L Complexes with Ar = C5(CH3)4H– or C5H5 – and L = CH3, NO, and Cl

(2014) Frédéric Gendron et al.   INORGANIC CHEMISTRY

Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate

(2014) Frédéric Gendron et al.   INORGANIC CHEMISTRY

A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors

(2013) Dmitry Ganyushin et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling

(2013) Prakash Verma et al.   Journal of Chemical Theory and Computation

Relativistic Effects in Chemistry: More Common Than You Thought

(2012) Pekka Pyykkö   Annual Review of Physical Chemistry

Orbitals: Some Fiction and Some Facts

(2012) Jochen Autschbach   JOURNAL OF CHEMICAL EDUCATION

Perspective: Relativistic effects

(2012) Jochen Autschbach   JOURNAL OF CHEMICAL PHYSICS

Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts

(2012) Fredy Aquino et al.   Journal of Chemical Theory and Computation

Variational versus Perturbational Treatment of Spin–Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange

(2012) Prakash Verma et al.   Journal of Chemical Theory and Computation

The Density Matrix Renormalization Group in Quantum Chemistry

(2011) Garnet Kin-Lic Chan et al.   Annual Review of Physical Chemistry

The Physics behind Chemistry and the Periodic Table

(2011) Pekka Pyykkö   CHEMICAL REVIEWS

Effects of Spin–Orbit Coupling on Covalent Bonding and the Jahn–Teller Effect Are Revealed with the Natural Language of Spinors

(2011) Tao Zeng et al.   Journal of Chemical Theory and Computation

Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory

(2011) Jochen Autschbach et al.   Journal of Chemical Theory and Computation

Scalar Relativistic Computations of Nuclear Magnetic Shielding andg-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals

(2011) Fredy Aquino et al.   Journal of Chemical Theory and Computation

Synthesis, Structure, and Magnetism of an f Element Nitrosyl Complex, (C5Me4H)3UNO

(2011) Nathan A. Siladke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New electron correlation theories for transition metal chemistry

(2011) Konrad H. Marti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Jochen Autschbach et al.   THEORETICAL CHEMISTRY ACCOUNTS

Exploiting single-ion anisotropy in the design of f-element single-molecule magnets

(2011) Jeffrey D. Rinehart et al.   Chemical Science

Icon of Chemistry: The Periodic System of Chemical Elements in the New Century

(2009) Shu-Guang Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals

(2008) Jochen Autschbach   JOURNAL OF CHEMICAL PHYSICS