Zobrazeno 1 - 10
of 94
pro vyhledávání: '"Luigi Bencivenni"'
Publikováno v:
Physical Chemistry Chemical Physics. 22:16655-16664
Calculations of relaxed geometries of multi-centre transition metal compounds are routinely carried out using Broken Symmetry Density Functional Theory. The resulting low-spin open shell electronic state is described by one single Slater determinant
Publikováno v:
ChemPhysChem (Internet) (2018). doi:10.1002/cphc.201800442
info:cnr-pdr/source/autori:Gontrani L.; Trequattrini F.; Palumbo O.; Bencivenni L.; Paolone A./titolo:New Experimental Evidences Regarding Conformational Equilibrium in Ammonium-Bis(trifluoromethanesulfonyl)imide Ionic Liquids/doi:10.1002%2Fcphc.201800442/rivista:ChemPhysChem (Internet)/anno:2018/pagina_da:/pagina_a:/intervallo_pagine:/volume
info:cnr-pdr/source/autori:Gontrani L.; Trequattrini F.; Palumbo O.; Bencivenni L.; Paolone A./titolo:New Experimental Evidences Regarding Conformational Equilibrium in Ammonium-Bis(trifluoromethanesulfonyl)imide Ionic Liquids/doi:10.1002%2Fcphc.201800442/rivista:ChemPhysChem (Internet)/anno:2018/pagina_da:/pagina_a:/intervallo_pagine:/volume
The X-ray scattering patterns of the two ionic liquids, N-trimethyl-N-propylammonium bis(trifluoromethanesulfonyl)imide (TMPA-TFSI) and N-trimethyl-N-hexylammonium bis(trifluoromethanesulfonyl)imide (TMHA-TFSI), sharing a common anion and differing i
Publikováno v:
Applied Spectroscopy. 69:1472-1486
The present work describes an experimental and theoretical study of energetic materials used for detecting explosives in order to prevent terrorist actions, as well as for de-mining projects. Particular attention was devoted to examining the infrared
Autor:
Luigi Bencivenni, Marco Campetella, Ruggero Caminiti, Leonardo Guidoni, Lorenzo Gontrani, Daniele Bovi
Publikováno v:
The Journal of chemical physics. 145(2)
In this work we report an analysis of the bulk phase of 2-methoxyethylammonium nitrate based on ab initio molecular dynamics. The structural and dynamical features of the ionic liquid have been characterized and the computational findings have been c
Autor:
Lorenzo Gontrani, Marco Campetella, A. Martino, Costantino Zazza, Luigi Bencivenni, S. Di Trapani, Ruggero Caminiti
The X-ray diffraction spectra of liquid chloromethyl-oxirane (ClMO) and chloromethyl-thiirane (ClMT) have been recorded for the first time. The interpretation of X-ray measurements was based on ab initio molecular dynamics simulations at finite tempe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c012a5eeeb077d6c46f79a9b7bd814c
http://hdl.handle.net/11585/644930
http://hdl.handle.net/11585/644930
This study reports the performance of classical molecular dynamics (MD) in predicting the X-ray diffraction patterns of butylammonium nitrate (BAN) and two derivatives, 4-hydroxybutan-1-ammonium nitrate (4-HOBAN) and 4-methoxybutan-1-ammonium nitrate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8af268692acd06bd5ced7d0a1311e628
http://hdl.handle.net/11573/645284
http://hdl.handle.net/11573/645284
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 756:113-126
A series of microclusters containing up to eigtht C2 symmetry urea molecules was studied at the B3LYP density functional theory level. The equilibrium structures of each aggregate and the respective theoretical infrared spectra were determined from B
Publikováno v:
Chemical Physics Letters. 399:184-189
Time-dependent density functional theory (TD-DFT) with different functional and related atomic basis sets, is applied to calculate the vertical transitions from the ground to the low-lying valence electronic excited states of hexafluoropropene in vac
Publikováno v:
Vibrational Spectroscopy. 36:57-63
The reaction of chromium atoms vaporized in equilibrium conditions with carbon monoxide has been investigated in nitrogen matrices at 12 K by Fourier transform infrared (FTIR) spectroscopy. A reinvestigation in argon excess was also performed and con
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 680:117-120
In this paper Time-Dependent Density Functional Theory (TD-DFT) with Becke's three-parameter hybrid method using the Lee–Yang–Parr correlation functional (B3LYP) in conjunction with different basis sets is applied to calculate the solvatochromic