Filters
On the use of MP2 theory for electron correlation in atoms and molecules
The use of Moeller-Plesset perturbation theory, frequently designated MPn-Plesset perturbation expansion and the convergence behaviour of the perturbation order theory have been drawn whi...
BE - Teoretická fyzika
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
The structure and vibrational dynamics of the pyrrole dimmer
The energy, dynamical geometry characteristics and low frequency intermolecular vibrations of the pyrrole dimer have been examined at the MP2 and CCSD(T) levels of ab initio theory....
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Many-body Brillouin-Wigner second-order perturbation theory: A robust and efficient approach to the multireference correlation problem
formula of second-order many-body perturbation theory (MBPT2), i.e. Moller-Plesset-specific multireference Rayleigh-Schrodinger-like perturbation theory. It is shown that multireference many-body Brilloui...
BE - Teoretická fyzika
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
Multireference second-order Brillouin-Wigner perturbation theory
The multireference, state-specific, second-order, Brillouin-Wigner perturbation theory (MR-BWPT2) is presented. A posteriori corrections are made which, in the case of a single reference function, recover the well-known formula of s...
BE - Teoretická fyzika
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
(the average of second- and third-order Moller Plesset perturbation theory) and spin cluster singles, doubles, and perturbative triples (CCSD(T)) calculations have been......
CF - Fyzikální chemie a teoretická chemie
- 2015 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Many-body Brillouin-Wigner second-order perturbation theory: an application to the autoaromatisation of hex-3-ene-1,5-diyne (the Bergman reaction)
formula of second-order many-body perturbation theory, i.e. M?ller?Plesset (MP2 multireference Rayleigh?Schrödinger-like perturbation theory. Calculations are performedThe multireference, state specific, ...
BG - Jaderná, atomová a molekulová fyzika, urychlovače
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory
Noncovalent interactions govern many important areas of chemistry, ranging from biomolecules to molecular crystals. Here, an accurate and computationally inexpensive dispersion-corrected second-order Møller-Plesset perturbation ...
Physical chemistry
- 2018 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
perturbationtheory, i.e. Moller-Plesset 'MP2' theory, and in the multireference case yields a state specific multireference second-order Rayleigh-Schrodinger perturbation theoryThe multireference, state specific, ...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic-Aromatic Side Chain Interactions in Proteins
The performance of a wide range of quantum chemical calculations for the ab initio study of realistic model systems of aromatic-aromatic side chain interactions in proteins is here assessed on the phenylalanyl-glycyl-phenylalanine (FGF) tripeptide....
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Efficient and accurate description of adsorption in zeolites
Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation (RPA) with singles corrections scheme and the second order Moller-Plesset perturbation...
Physical chemistry
- 2019 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
- 1 - 10 out of 47 545