CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Kohn–Sham density functional theory is in principle an exact formulation of quantum
mechanical electronic structure theory, but in practice we have to rely on approximate …
mechanical electronic structure theory, but in practice we have to rely on approximate …
Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts
Syngas, an extremely important chemical feedstock composed of carbon monoxide and
hydrogen, can be generated through methane (CH4) dry reforming with CO2. However …
hydrogen, can be generated through methane (CH4) dry reforming with CO2. However …
Automatic generation of auxiliary basis sets
A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
BP Prascher, DE Woon, KA Peterson… - Theoretical Chemistry …, 2011 - Springer
Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and
alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pV …
alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pV …
Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt
New relativistic energy-consistent pseudopotentials have been generated for the 5 d
transition metals Hf–Pt. The adjustment was done in numerical two-component …
transition metals Hf–Pt. The adjustment was done in numerical two-component …
[BOOK][B] Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf - 2015 - books.google.com
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
All‐electron scalar relativistic basis sets for the elements Rb–Xe
Segmented all‐electron relativistically contracted (SARC) basis sets are presented for the
elements 37Rb–54Xe, for use with the second‐order Douglas–Kroll–Hess approach and the …
elements 37Rb–54Xe, for use with the second‐order Douglas–Kroll–Hess approach and the …
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …
via discussions of the most important effects incorporated into a selection of high-accuracy …
Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3
Large anisotropic exchange in 5 d and 4 d oxides and halides open the door to new types of
magnetic ground states and excitations, inconceivable a decade ago. A prominent case is …
magnetic ground states and excitations, inconceivable a decade ago. A prominent case is …