An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

Relativistic Effects in Chemistry: More Common Than You Thought

(2012) Pekka Pyykkö   Annual Review of Physical Chemistry

Recent advances in computational actinoid chemistry

(2012) Dongqi Wang et al.   CHEMICAL SOCIETY REVIEWS

Perspective: Relativistic effects

(2012) Jochen Autschbach   JOURNAL OF CHEMICAL PHYSICS

Local relativistic exact decoupling

(2012) Daoling Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

(2012) Junji Seino et al.   JOURNAL OF CHEMICAL PHYSICS

Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian

(2012) Junji Seino et al.   JOURNAL OF CHEMICAL PHYSICS

Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects

(2012) Jochen Autschbach et al.   Journal of Chemical Theory and Computation

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Douglas–Kroll–Hess Approach

(2011) Takahito Nakajima et al.   CHEMICAL REVIEWS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

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

The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions

(2011) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Relativistic Douglas-Kroll-Hess theory

(2011) Markus Reiher   Wiley Interdisciplinary Reviews-Computational Molecular Science

Magnetic shielding constants calculated by the infinite-order Douglas–Kroll–Hess method with electron-electron relativistic corrections

(2010) Junji Seino et al.   JOURNAL OF CHEMICAL PHYSICS

Expectation values in two-component relativistic theories

(2010) Junji Seino et al.   JOURNAL OF CHEMICAL PHYSICS

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials

(2010) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Ideas of relativistic quantum chemistry

(2010) Wenjian Liu   MOLECULAR PHYSICS

On the construction of Kramers paired double group symmetry functions

(2009) Daoling Peng et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Relativistic all-electron molecular dynamics simulations

(2009) Jens Thar et al.   JOURNAL OF CHEMICAL PHYSICS

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

(2009) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Exact two-component Hamiltonians revisited

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

An arbitrary order Douglas–Kroll method with polynomial cost

(2009) Daoling Peng et al.   JOURNAL OF CHEMICAL PHYSICS

The molecular mean-field approach for correlated relativistic calculations

(2009) Jetze Sikkema et al.   JOURNAL OF CHEMICAL PHYSICS

Examination of accuracy of electron–electron Coulomb interactions in two-component relativistic methods

(2008) Junji Seino et al.   CHEMICAL PHYSICS LETTERS

Theoretical chemistry of gold. III

(2008) Pekka Pyykkö   CHEMICAL SOCIETY REVIEWS

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