Effect of the dam** function in dispersion corrected density functional theory
It is shown by an extensive benchmark on molecular energy data that the mathematical form
of the dam** function in DFT‐D methods has only a minor impact on the quality of the …
of the dam** function in DFT‐D methods has only a minor impact on the quality of the …
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 …
Comprehensive benchmarking of a density-dependent dispersion correction
SN Steinmann, C Corminboeuf - Journal of chemical theory and …, 2011 - ACS Publications
Standard density functional approximations cannot accurately describe interactions between
nonoverlap** densities. A simple remedy consists in correcting for the missing interactions …
nonoverlap** densities. A simple remedy consists in correcting for the missing interactions …
Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths
Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …
Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications
A recently proposed new family of density functionals [S. Grimme, J. Chem. Phys. 124,
34108 (2006)] adds a fraction of nonlocal correlation as a new ingredient to density …
34108 (2006)] adds a fraction of nonlocal correlation as a new ingredient to density …
From molecular vibrations to bonding, chemical reactions, and reaction mechanism
D Cremer, E Kraka - Current Organic Chemistry, 2010 - ingentaconnect.com
The vibrational motions of a molecule in its equilibrium or during a chemical reaction provide
a wealth of information about its structure, stability, and reactivity. This information is hidden …
a wealth of information about its structure, stability, and reactivity. This information is hidden …
Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies
M Gerenkamp, S Grimme - Chemical physics letters, 2004 - Elsevier
The implementation and performance of an analytic gradient with respect to nuclear
displacements for the spin-component scaled MP2 method (SCS-MP2) is presented. The …
displacements for the spin-component scaled MP2 method (SCS-MP2) is presented. The …
A neutral silicon/phosphorus frustrated Lewis pair
B Waerder, M Pieper, LA Körte… - Angewandte Chemie …, 2015 - Wiley Online Library
Abstract Frustrated Lewis pairs (FLPs) have a great potential for activation of small
molecules. Most known FLP systems are based on boron or aluminum atoms as acid …
molecules. Most known FLP systems are based on boron or aluminum atoms as acid …
Experimental and computational probes of the nature of halogen bonding: complexes of bromine‐containing molecules with bromide anions
The nature of halogen bonding is examined via experimental and computational
characterizations of a series of associates between electrophilic bromocarbons R Br (R …
characterizations of a series of associates between electrophilic bromocarbons R Br (R …
A neutral germanium/phosphorus frustrated Lewis pair and its contrasting reactivity compared to its silicon analogue
TA Kinder, R Pior, S Blomeyer… - … A European Journal, 2019 - Wiley Online Library
Abstract Chlorogermane (C2F5) 3GeCl with very electronegative pentafluoroethyl groups
was converted with LiCH2P (tBu) 2 to obtain the intramolecular frustrated Lewis pair …
was converted with LiCH2P (tBu) 2 to obtain the intramolecular frustrated Lewis pair …