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High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene
The energetics of terminal, central OH-additions as well as allylic H-abstractions by OH in its reaction with propene was studied as proxies for the 1-alkenes + OH reactions using several single and multireference ab initio...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Multireference CI calculation of nuclear quadrupole coupling constants of CN+ and CN-: rovibrational dependence
ab initio calculations of the nuclear quadrupole coupling in CN+ and CN-...
CH - Jaderná a kvantová chemie, fotochemie
- 2002 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Electron Affinities of BN, NO and NF: Coupled Cluster and Multireference Configuration Interaction Calculations
Calculations of adiabatic electron affinities...
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Molecular ion LiHe+: ab initio study
High level ab initio calculations are performed on the molecular ion LiHe(+). Potential energy curves for the low-lying singlet and triplet electronic states are calculated using the multi-reference configuration i...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Molecular dynamics and metadynamics simulations of [2 + 2] photocycloaddition
‐level ab initio calculations are combined with ab initio adiabatic molecular dynamics and ab initio metadynamics for rare events modeling. In a photocatalytic multireference met...
Physical chemistry
- 2018 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
The spectroscopic parameters of important reaction intermediates of multicopper oxidases were calculated using CASPT2 and MRDDCI2 methods, which assisted in their identification....
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Molecular dynamics and metadynamics simulations of [2+2] photocycloaddition
initio calculations are combined with ab initio adiabatic molecular dynamics and ab] photocycloaddition via a triplet state manifold are investigated by combining ab initio multirefe...
Physical chemistry
- 2018 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Modeling of He+N clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of He+3./sub
Accurate energy ab initio calculations have been performed for three lowest electronic states of He3+ source using the internally contracted multireference configuration interaction (icMRCI) method and an augmented...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Modeling of HeN+ clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of He3+
Accurate energy {it ab initio} calculations have been performed for three lowest electronic states of He$_3^+$ using the internally contracted multireference configuration interaction (icMRCI) method and an augment...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Single-root multireference Brillouin-Wigner coupled-cluster theory. Rotational barrier of the ethylene molecule
Recently developed single-root multireference Brillouin-Wigner coupled cluster (MR BWCC) theory is applied to study the rotational barrier of the ethylene molecule. The method belongs to a broad family of state-selective coupled-cluster (CC ...
CF - Fyzikální chemie a teoretická chemie
- 1998 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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