Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling

Electron–Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian

(2021) Rulin Feng et al.   Journal of Chemical Theory and Computation

Anomalous magnetism of uranium(IV)-oxo and -imido complexes reveals unusual doubly degenerate electronic ground states

(2021) John A. Seed et al.   Chem

Decoherence in Molecular Electron Spin Qubits: Insights from Quantum Many-Body Simulations

(2020) Jia Chen et al.   Journal of Physical Chemistry Letters

How the Ligand Field in Lanthanide Coordination Complexes Determines Magnetic Susceptibility Anisotropy, Paramagnetic NMR Shift, and Relaxation Behavior

(2020) David Parker et al.   ACCOUNTS OF CHEMICAL RESEARCH

Modern quantum chemistry with [Open]Molcas

(2020) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2019) Artur Wodyński et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants

(2019) Maciej Witwicki et al.   JOURNAL OF MOLECULAR MODELING

Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation

(2018) Stefano Battaglia et al.   Journal of Chemical Theory and Computation

Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory

(2017) Emmanuel Giner et al.   Journal of Chemical Theory and Computation

Relativistic Effects on Electron–Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian

(2017) Jochen Autschbach   Journal of Chemical Theory and Computation

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins

(2016) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy

(2016) Alasdair Formanuik et al.   Nature Chemistry

Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

(2015) Bob Martin 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

Libcint: An efficient general integral library for Gaussian basis functions

(2015) Qiming Sun   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2015) Sebastian Gohr et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas–Kroll–Hess Transformation: Case Studies on 4d Transition Metals

(2014) Tran Nguyen Lan et al.   Journal of Chemical Theory and Computation

High resolution laser spectroscopy of naturally occurring ruthenium isotopes

(2014) D H Forest et al.   JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS

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

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

(2013) Jochen Autschbach   MOLECULAR PHYSICS

On the spin separation of algebraic two-component relativistic Hamiltonians

(2012) Zhendong Li et al.   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

Analytic Calculation of Isotropic Hyperfine Structure Constants Using the Normalized Elimination of the Small Component Formalism

(2012) Michael Filatov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Entanglement Measures for Single- and Multireference Correlation Effects

(2012) Katharina Boguslawski et al.   Journal of Physical Chemistry Letters

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations

(2011) Qiming Sun et al.   THEORETICAL CHEMISTRY ACCOUNTS

The complete active space SCF method in a fock-matrix-based super-CI formulation

(2010) Björn O. Roos   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Exact two-component Hamiltonians revisited

(2009) Wenjian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

(2008) Björn O. Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY A