Zobrazeno 1 - 4
of 4
pro vyhledávání: '"András B. Nacsa"'
Publikováno v:
Physical Chemistry Chemical Physics. 25:8891-8902
Proton affinities and gas-phase basicities of amino acid serine are determined using a comprehensive conformational search for the neutral and protonated species and a coupled-cluster-based high-level composite ab initio approach.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee819ebcfaa87ac32ae9f3e4201df43c
https://doi.org/10.1039/d3cp00612c
https://doi.org/10.1039/d3cp00612c
Publikováno v:
The Journal of Chemical Physics. 158
We have developed a full-dimensional analytical ab initio potential energy surface (PES) for the Cl− + CH3I reaction using the Robosurfer program system. The energy points have been computed using a robust composite method defined as CCSD-F12b + BC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::41746ec1fee8288fedc63c41396aae42
https://doi.org/10.1063/5.0151259
https://doi.org/10.1063/5.0151259
Autor:
András B. Nacsa, Gábor Czakó
Publikováno v:
The journal of physical chemistry. A.
A systematic conformational mapping combined with literature data leads to 85 stable neutral cysteine conformers. The implementation of the same mapping process for the protonated counterparts reveals 21 N-(amino-), 64 O-(carbonyl-), and 37 S-(thiol-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c5d4013a11a018c9f4462707310f9ec
https://pubmed.ncbi.nlm.nih.gov/36524999
https://pubmed.ncbi.nlm.nih.gov/36524999
Autor:
András B, Nacsa, Gábor, Czakó
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(16)
A systematic conformational search reveals three N- (amino) and eight O- (carbonyl) protonated glycine conformers with benchmark equilibrium(adiabatic) relative energies in the 0.00-7.51(0.00-7.37) and 25.91-31.61(24.45-30.28) kcal mol-1 ranges, resp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9b1f5fcbeb5f7d8a08fd453d093a40a2
https://pubmed.ncbi.nlm.nih.gov/33908507
https://pubmed.ncbi.nlm.nih.gov/33908507