Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Salvatore Millefiori"'
Publikováno v:
Biophysical Chemistry. 132:139-147
The geometries, relative energies, gas-phase static and dynamic dipole polarizabilities of the two most stable neutral forms and of the zwitterionic form of the twenty naturally occurring amino acids have been obtained by Density Functional and conve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b9ab49511ae02232c58140e9199cfdd
https://doi.org/10.1016/j.bpc.2007.11.003
https://doi.org/10.1016/j.bpc.2007.11.003
Autor:
Salvatore Millefiori, Andrea Alparone
Publikováno v:
Chemical Physics Letters. 416:282-288
CCSD(T) and DFT-PBE calculations with the Pol and HyPol basis sets have been performed in the series formaldehyde, formamide and urea to obtain accurate gas and solution phase molecular structures, rotational barriers, vibrational and electronic (hyp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d1aeff7cd95d6c5036e9ba8eebd6a33a
https://doi.org/10.1016/j.cplett.2005.09.088
https://doi.org/10.1016/j.cplett.2005.09.088
Publikováno v:
Chemical Physics. 312:261-274
We report equilibrium geometries, relative stabilities, electronic and vibrational polarizabilities of cytosine tautomers and of reference compounds phenol, aniline and pyrimidine, in the gas phase and in solution, calculated by conventional correlat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::347dd871cea417ba1a2a36f8e18102cf
https://doi.org/10.1016/j.chemphys.2004.12.005
https://doi.org/10.1016/j.chemphys.2004.12.005
Publikováno v:
Chemical Physics Letters. 409:288-294
The electric dipole polarizability and hyperpolarizability of the cis and trans form of formic acid have been calculated at CCSD(T) and DFT levels of theory using Dunning and Sadlej basis sets. The frequency-dependent (hyper)polarizabilities have bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ffffa470a915479ef8973232aa1ae2cc
https://doi.org/10.1016/j.cplett.2005.05.024
https://doi.org/10.1016/j.cplett.2005.05.024
Autor:
Salvatore Millefiori, Andrea Alparone
Publikováno v:
Chemical Physics. 303:27-36
Geometries, relative stabilities, static, dynamic and vibrational polarizabilities of the six uracil tautomers were calculated by coupled cluster (CCSD, CCSD(T)) and DFT B97-1 and PBE1PBE functionals in vacuo and in solution. The dioxo structure is i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c9545c4fecf3313535625f709b596141
https://doi.org/10.1016/j.chemphys.2004.05.002
https://doi.org/10.1016/j.chemphys.2004.05.002
Publikováno v:
Chemical Physics. 298:75-86
Static and frequency-dependent electronic dipole polarisability, α, and second hyperpolarisability, γ, of the cyclopentadiene homologues C4H4XH2 (X=C, Si, Ge, Sn) were calculated by ab initio HF, MP2 and DFT-B3LYP methods using Sadlej POL basis set
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94f0564edf8bd8c1d610afac340ee3f8
https://doi.org/10.1016/j.chemphys.2003.11.005
https://doi.org/10.1016/j.chemphys.2003.11.005
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 640:123-131
IR and Raman spectra and static electronic and vibrational first hyperpolarisabilities, β, of the cyclopentadiene homologues C4H4XH2 (X=C, Si, Ge, Sn) have been calculated by conventional ab initio and DFT-B3LYP methods using Sadlej POL and correlat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::825f0107cc63aef90ddfa560577e20a9
https://doi.org/10.1016/j.theochem.2003.08.110
https://doi.org/10.1016/j.theochem.2003.08.110
Autor:
Salvatore Millefiori, Andrea Alparone
Publikováno v:
Scopus-Elsevier
Static and dynamic second hyperpolarisabilities of the furan homologues C 4 H 4 X (X=O, S, Se, Te), were investigated at ab initio HF and DFT levels using the POL Sadlej basis sets. The results show a monotonic increase of the property along the seri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a894e865d54b63fe8bbcf58d093d97b2
https://doi.org/10.1016/s0009-2614(00)01197-0
https://doi.org/10.1016/s0009-2614(00)01197-0
Autor:
Andrea Alparone, Salvatore Millefiori
Publikováno v:
Physical Chemistry Chemical Physics. 2:2495-2501
Electronic, pure vibrational and dispersion contributions to the linear polarizability, α, and first hyperpolarizability, β, of the group 16 chalcogenides C4H4X (X=O, S, Se, Te) have been studied by ab initio calculations using the 6-31G*, the Sadl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bed2ef2ca36af02a49cd6c8e21a7b250
https://doi.org/10.1039/b001020k
https://doi.org/10.1039/b001020k
Autor:
Andrea Alparone, Salvatore Millefiori
Publikováno v:
Scopus-Elsevier
The molecular structure and the conformational behaviour of selenophene, 2,2′-biselenophene (α-2Se), 2,2′:5′,2″-terselenophene (α-3Se) and 2,2′:5′,2″:5″,2″′-quaterselenophene (α-4Se) were determined through conventional ab init
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0799dae02f3e23a0321057a0f481be6a
https://doi.org/10.1016/s0379-6779(98)00058-7
https://doi.org/10.1016/s0379-6779(98)00058-7