Spin-orbit coupling calculations with the two-component normalized elimination of the small component method

Removal of Mercury from the Environment: A Quantum-Chemical Study with the Normalized Elimination of the Small Component Method

(2013) Wenli Zou et al.   INORGANIC CHEMISTRY

On the spin separation of algebraic two-component relativistic Hamiltonians

(2012) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method

(2012) Wenli Zou et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: On the isotope anomaly of nuclear quadrupole coupling in molecules

(2012) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism

(2012) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Energetics and Mechanism of the Hydrogenation of XHn for Group IV to Group VII Elements X

(2012) Elfi Kraka et al.   Journal of Chemical Theory and Computation

Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method

(2012) Wenli Zou et al.   Journal of Chemical Theory and Computation

Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component Formalism

(2012) Michael Filatov 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

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 7p elements, with atomic and molecular applications

(2012) Kenneth G. Dyall   THEORETICAL CHEMISTRY ACCOUNTS

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Invited review: Relativistic wave-function based electron correlation methods

(2011) Timo Fleig   CHEMICAL PHYSICS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

Development and application of the analytical energy gradient for the normalized elimination of the small component method

(2011) Wenli Zou et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Hartree–Fock Description of Molecular Dissociation

(2011) Carlos A. Jiménez-Hoyos et al.   Journal of Chemical Theory and Computation

An improved algorithm for the normalized elimination of the small-component method

(2011) Wenli Zou et al.   THEORETICAL CHEMISTRY ACCOUNTS

Spin-orbit coupling and intersystem crossing in molecules

(2011) Christel M. Marian   Wiley Interdisciplinary Reviews-Computational Molecular Science

Spin-orbit density functional and ab initio study of HgXn (X=F, Cl, Br, and I; n=1, 2, and 4)

(2010) Joonghan Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Ideas of relativistic quantum chemistry

(2010) Wenjian Liu   MOLECULAR PHYSICS

Calculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions

(2009) Jörg Tatchen et al.   JOURNAL OF CHEMICAL PHYSICS

Exact two-component Hamiltonians revisited

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

Revised relativistic basis sets for the 5d elements Hf–Hg

(2009) Kenneth G. Dyall et al.   THEORETICAL CHEMISTRY ACCOUNTS

Closed-shell coupled-cluster theory with spin-orbit coupling

(2008) Fan Wang et al.   JOURNAL OF CHEMICAL PHYSICS