Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Łukasz Walewski"'
Publikováno v:
Computer Physics Communications. 185:884-899
A hybrid ab initio path integral molecular dynamics/bosonic path integral Monte Carlo simulation method has been developed, implemented and tested, which allows for the reactive simulations of molecules, clusters or complexes solvated by superfluid 4
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77f9cac09baec4673443a041ae0a4866
https://doi.org/10.1016/j.cpc.2013.12.011
https://doi.org/10.1016/j.cpc.2013.12.011
Publikováno v:
International Journal of Quantum Chemistry. 114:534-542
The effect of quantum mechanical delocalization of atomic nuclei on the conformation of the six-membered ring structure in two hydrocarbons, cyclohexane and benzene, is investigated using ab initio path integral approach. A striking feature of benzen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::db5aaf4cc46ab4f04ce34a15416cb9a9
https://doi.org/10.1002/qua.24606
https://doi.org/10.1002/qua.24606
Publikováno v:
Molecular Physics. 111:2555-2569
It is common wisdom to expect that protons are more delocalised than much heavier nuclei due to quantum effects, for instance, in hydrogen bonds D−H⋆ ⋅ ⋅ ⋅ A, where the shared proton H⋆ is suspended in between the donor and acceptor heavy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6ed0c055d4bb19b097c18f6bf0f7436
https://doi.org/10.1080/00268976.2013.822112
https://doi.org/10.1080/00268976.2013.822112
Publikováno v:
ChemPhysChem. 14:817-826
The combined effect of thermal fluctuations and quantum mechanical motion on the HCl(H2O)4 cluster is studied at different temperatures. Two conformations of this cluster are investigated: the ringlike structure that involves an undissociated HCl mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54b470b2200c203273e2b84e648f359e
https://doi.org/10.1002/cphc.201200695
https://doi.org/10.1002/cphc.201200695
Publikováno v:
The Journal of Physical Chemistry Letters. 2:3069-3074
Nuclear quantum effects on the structure of dissociated HCl(H2O)4 clusters are studied using ab initio path integral simulations. This cluster supports two distinct zwitterionic species serving as minimal microsolvation models for solvent-shared and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8281686ae02ba974cca6687fe2c2dc2a
https://doi.org/10.1021/jz2013819
https://doi.org/10.1021/jz2013819
Publikováno v:
International Journal of Quantum Chemistry. 106:636-640
Self-consistent charge-density functional tight-binding SCC-DFTB is a computationally efficient method applicable to large (bio)molecular systems in which (bio)chemical reactions may occur. Among these reactions are proton transfer processes. This me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe1f99ee8bc43cb01f95f36b6d8fa7ca
https://doi.org/10.1002/qua.20810
https://doi.org/10.1002/qua.20810
Publikováno v:
Chemical Physics Letters. 397:451-458
A quantum self-consistent-charge density-functional tight-binding method was combined with a classical MM approach using G romos . The resulting integrated QM/MM model was applied in studies of dynamical properties of a quantum water molecule and a m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e86fcc48af2399ee6fdc4549e2f7aac8
https://doi.org/10.1016/j.cplett.2004.09.012
https://doi.org/10.1016/j.cplett.2004.09.012
Publikováno v:
The Journal of chemical physics. 140(14)
Atomic nuclei become delocalized at low temperatures as a result of quantum effects, whereas they are point-like in the high temperature (classical) limit. For non-interacting nuclei, the delocalization upon lowering the temperature is quantitatively
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2e291853fca44ae404d17ce4cc3168e
https://pubmed.ncbi.nlm.nih.gov/24735297
https://pubmed.ncbi.nlm.nih.gov/24735297
Publikováno v:
The journal of physical chemistry. A. 116(42)
Combined effects of hydrogen bonding and thermal fluctuations on the structure and infrared spectra of the formamide-formamidine dimer, FM···FI, are studied using ab initio molecular dynamics simulations. The equilibrium structure of the dimer is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::358a82be614d381d54182f9bf28471a4
https://pubmed.ncbi.nlm.nih.gov/23030245
https://pubmed.ncbi.nlm.nih.gov/23030245
Autor:
Mark R. Johnson, Bogdan Lesyng, Łukasz Walewski, Stéphane Rols, Alexander Vdovin, Jacek Waluk, Alkwin Slenczka, Sylwester Gawinkowski
Publikováno v:
Physical chemistry chemical physics : PCCP. 14(16)
Combined use of IR, Raman, neutron scattering and fluorescence measurements for porphycene isolated in helium nanodroplets, supersonic jet and cryogenic matrices, as well as for solid and liquid solutions, resulted in the assignments of almost all of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77ee1c2dd543beed589affe659996181
https://pubmed.ncbi.nlm.nih.gov/22415158
https://pubmed.ncbi.nlm.nih.gov/22415158