Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
Quantum mechanical calculations of magnetic behavior in molecules are present in the
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the …
A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA)
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
M Reiher, O Salomon, B Artur Hess - Theoretical Chemistry Accounts, 2001 - Springer
Low-spin/high-spin energy splittings for Fe (II) transition-metal complexes–particularly in
weak ligand fields–cannot be well described by density functional methods. Different density …
weak ligand fields–cannot be well described by density functional methods. Different density …
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
KA Peterson, TB Adler, HJ Werner - The Journal of chemical physics, 2008 - pubs.aip.org
Correlation consistent basis sets have been optimized for use with explicitly correlated F12
methods. The new sets, denoted cc-pV n ZF 12 (n= D, T, Q), are similar in size and …
methods. The new sets, denoted cc-pV n ZF 12 (n= D, T, Q), are similar in size and …
HEAT: High accuracy extrapolated ab initio thermochemistry
A theoretical model chemistry designed to achieve high accuracy for enthalpies of formation
of atoms and small molecules is described. This approach is entirely independent of …
of atoms and small molecules is described. This approach is entirely independent of …
[HTML][HTML] Map** the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
A meta-generalized gradient approximation density functional paired with the VV10 nonlocal
correlation functional is presented. The functional form is selected from more than 10 10 …
correlation functional is presented. The functional form is selected from more than 10 10 …
Artificial intelligence-enhanced quantum chemical method with broad applicability
High-level quantum mechanical (QM) calculations are indispensable for accurate
explanation of natural phenomena on the atomistic level. Their staggering computational …
explanation of natural phenomena on the atomistic level. Their staggering computational …
Geometries of transition-metal complexes from density-functional theory
M Bühl, H Kabrede - Journal of chemical theory and computation, 2006 - ACS Publications
Several levels of density functional theory, ie, various combinations of exchange-correlation
functionals and basis sets, have been employed to compute equilibrium geometries for a …
functionals and basis sets, have been employed to compute equilibrium geometries for a …
Performance of the OPBE exchange-correlation functional
In a recent evaluation of density functional theory (DFT) functionals OPBE, which combines
Handy's optimized exchange (OPTX) with the PBE correlation, was shown to correctly …
Handy's optimized exchange (OPTX) with the PBE correlation, was shown to correctly …