Metal ion modeling using classical mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
A computational chemist's guide to accurate thermochemistry for organic molecules
A Karton - Wiley Interdisciplinary Reviews: Computational …, 2016 - Wiley Online Library
Composite ab initio methods are multistep theoretical procedures specifically designed to
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …
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 …
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 …
Fault-tolerant quantum simulation of materials using Bloch orbitals
The simulation of chemistry is among the most promising applications of quantum
computing. However, most prior work exploring algorithms for block encoding, time evolving …
computing. However, most prior work exploring algorithms for block encoding, time evolving …
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
High level electronic structure predictions of thermochemical properties and molecular
structure are capable of accuracy rivaling the very best experimental measurements as a …
structure are capable of accuracy rivaling the very best experimental measurements as a …
Multireference character for 3d transition-metal-containing molecules
Coupled cluster and configuration interaction diagnostics have been examined in order to
assess the reliability of single reference quantum methods for a series of 3d transition metal …
assess the reliability of single reference quantum methods for a series of 3d transition metal …
On the effectiveness of CCSD (T) complete basis set extrapolations for atomization energies
The leading cause of error in standard coupled cluster theory calculations of thermodynamic
properties such as atomization energies and heats of formation originates with the truncation …
properties such as atomization energies and heats of formation originates with the truncation …
New benchmark set of transition-metal coordination reactions for the assessment of density functionals
T Weymuth, EPA Couzijn, P Chen… - Journal of chemical …, 2014 - ACS Publications
We present the WCCR10 data set of 10 ligand dissociation energies of large cationic
transition metal complexes for the assessment of approximate exchange–correlation …
transition metal complexes for the assessment of approximate exchange–correlation …
[HTML][HTML] Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
In this work, we provide a nuanced view of electron correlation in the context of transition
metal complexes, reconciling computational characterization via spin and spatial symmetry …
metal complexes, reconciling computational characterization via spin and spatial symmetry …