Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
Extension of the D3 dispersion coefficient model
A new model, termed D4, for the efficient computation of molecular dipole-dipole dispersion
coefficients is presented. As in the related, well established D3 scheme, these are obtained …
coefficients is presented. As in the related, well established D3 scheme, these are obtained …
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …
proposed to efficiently compute structures and interaction energies in large chemical …
Computational studies of synthetically relevant homogeneous organometallic catalysis involving Ni, Pd, Ir, and Rh: an overview of commonly employed DFT methods …
T Sperger, IA Sanhueza, I Kalvet… - Chemical …, 2015 - ACS Publications
The field of organometallic catalysis has attracted considerable interest from both academia
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …
[HTML][HTML] A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
The Coupled-Cluster expansion, truncated after single and double excitations (CCSD),
provides accurate and reliable molecular electronic wave functions and energies for many …
provides accurate and reliable molecular electronic wave functions and energies for many …
London dispersion forces in sterically crowded inorganic and organometallic molecules
London dispersion forces are the weakest component of Van der Waals interactions. They
arise from attractions between instantaneously induced dipoles on neighbouring atoms …
arise from attractions between instantaneously induced dipoles on neighbouring atoms …
Comprehensive thermochemical benchmark set of realistic closed-shell metal organic reactions
We introduce the new MOR41 benchmark set consisting of 41 closed-shell organometallic
reactions resembling many important chemical transformations commonly used in transition …
reactions resembling many important chemical transformations commonly used in transition …
Is it possible to obtain coupled cluster quality energies at near density functional theory cost? Domain-based local pair natural orbital coupled cluster vs modern …
The recently developed domain-based local pair natural orbital coupled cluster theory with
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …
Pushing Electrons Which Carbene Ligand for Which Application?
D Munz - Organometallics, 2018 - ACS Publications
This tutorial explores the diversity and characteristics of C-donor ligands. Particular
emphasis is put on the conceptual design of the electronic properties for applications in …
emphasis is put on the conceptual design of the electronic properties for applications in …