Filters
MX2...YX2 bonding: A case study
Non-covalent interactions (chalcogen bonding) were studied using density functional theory and energy decomposition analysis....
CF - Fyzikální chemie a teoretická chemie
- 2015 •
- O
Rok uplatnění
O - Ostatní výsledky
Density functional theory - symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry.
Density functional theory - symmetry adapted perturbation treatreatment was used to decompose the interaction energy of the DNA base pairs in both stacked and hydrogen bonded geometries. We found that the dispersion contribution in ...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions
Interaction energies computed with density functional theory can be divided) or the canonical energy decomposition analysis (EDA). In this work, the decomposition results interactions. Both scheme...
Physical chemistry
- 2018 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer
In this Letter, we report on the directionality of intermolecular interactions in 2,2´-bithiophene dimer. The decomposition of interaction energy is performed using. -conjugated dimers in stacked alignments the dis...
BM - Fyzika pevných látek a magnetismus
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels
hexabromobenzene. The SAPT decomposition of interaction energy into its components showsStabilisation energies of stacked structures of C6H6...C6X6 (X = F, Cl, Br, I, CN) complexes were determined at the CCSD(T) c...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
On the Role of Charge Transfer in Many-Body Non-Covalent Interactions
. In molecular dimers, its contribution to pairwise interaction energies has been studied extensively using a variety of interaction energy decomposition schemes. In polar of the interaction e...
Physical chemistry
- 2023 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?
Here, we discuss that unlike bond dissociation energy (BDE) that is a state function quantity, the energy components of the energy decomposition analysis (EDA), i.e. electrostatic interaction, Pauli repuls...
Physical chemistry
- 2020 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions
of Atoms in Molecules (QTAIM) and an energy decomposition scheme on the basis of Interacting Quantum Atoms (IQA) theory led us to conclude that these non-classical interactions benefit from ?multi-center covalency...
CF - Fyzikální chemie a teoretická chemie
- 2015 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
The effect of crystal structure on the thermal reactivity of CL-20 and its C4-bonded explosives Part II. Models for overlapped reactions and thermal stability
activation energy at the main decomposition process is dominated by thermolysis of CL-20 the decomposition of normal epsilon-CL-20, resulting in identical activation energy and reactionThe critical temperature and...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
SU(3)-guided realistic nucleon-nucleon interactions for large-scale calculations
We examine nucleon-nucleon realistic interactions, based on their SU(3) decomposition to SU(3)-symmetric components. We find that many of these interaction interactions differ in their SU(3) decomposition,...
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
- 1 - 10 out of 109 464