Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Bhagwat Kharat"'
Publikováno v:
Structural Chemistry. 32:1163-1170
Hydrogen bonding interactions in linear and cyclic clusters of nitroxyl are studied using density functional theory at PBEPBE/aug-cc-pvdz level. Many-body analysis technique is used to study the nature and strength of interactions in dimer, trimer, a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d983fa52fc14eb8f708a5df07f97b4c5
https://doi.org/10.1007/s11224-020-01686-7
https://doi.org/10.1007/s11224-020-01686-7
Publikováno v:
Quantum Matter. 5:492-499
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f65ba685c128be768343a1efae38615a
https://doi.org/10.1166/qm.2016.1336
https://doi.org/10.1166/qm.2016.1336
Publikováno v:
Journal of Molecular Liquids. 193:13-22
Borazine and donor–acceptor substituted borazines have been studied by density functional theory method. We have used NH 2 as a donor and NO 2 , C N, COCl and NMe 2 as acceptor groups. The geometrical parameters, vibrational frequencies, NLO proper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c1f40d4ff68208dd923aac96eeccdf1c
https://doi.org/10.1016/j.molliq.2013.12.011
https://doi.org/10.1016/j.molliq.2013.12.011
Publikováno v:
Journal of Molecular Liquids. 186:131-141
The hydrogen bond cooperativity effects in cyclic and ladder oligomers of cyanamide are studied using density functional theory (DFT) method. Among different levels of theory used here, the geometrical parameters for cyanamide monomer at B3LYP/aug-cc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d71b32e761a619bea9daf274540a375
https://doi.org/10.1016/j.molliq.2013.07.001
https://doi.org/10.1016/j.molliq.2013.07.001
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 10:19-26
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9cbc8c9d0b3212e241024249141395fe
https://doi.org/10.1166/jctn.2013.2651
https://doi.org/10.1166/jctn.2013.2651
Publikováno v:
Journal of Molecular Liquids. 177:172-181
We studied cyclic and ladder type hydrogen bonded oligomers of acetonitrile using Density Functional Theory method. The structural parameters, interaction energies and vibrational frequencies for the monomer at B3LYP/aug-cc-pvdz level are in agreemen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::68e09d36a284eb9cbdbb62fdcb4bbfba
https://doi.org/10.1016/j.molliq.2012.10.005
https://doi.org/10.1016/j.molliq.2012.10.005
Publikováno v:
Optical Materials. 35:353-360
We have studied the structure, vibrational spectra, electronic absorption spectra and first and second hyperpolarizabilities ( β and γ ) of monosubstituted acetonitrile using quantum chemical methods. The substituents used here are F, Cl, Br, CH 3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57dd66fd254839934510cfdf31afc605
https://doi.org/10.1016/j.optmat.2012.09.001
https://doi.org/10.1016/j.optmat.2012.09.001
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 9:1633-1641
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::66159714a93212ef307cb746b9ccf560
https://doi.org/10.1166/jctn.2012.2257
https://doi.org/10.1166/jctn.2012.2257
Publikováno v:
Computational and Theoretical Chemistry. 980:115-122
This work reports spectroscopic characterization and nonlinear optical properties of aniline in singlet, triplet and quintet state using quantum chemical methods. Finite field approach has been used for the prediction of spin dependent first ( β ) a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::33a29b413239a12be2397b6ae2a1b701
https://doi.org/10.1016/j.comptc.2011.11.036
https://doi.org/10.1016/j.comptc.2011.11.036
Publikováno v:
Structural Chemistry. 23:637-644
Hydrogen-bonding interaction in acetonitrile oligomers is studied using density functional theory method. Two types of hydrogen-bonded oligomers are considered viz. cyclic and ladder. Different levels are used to optimize the geometry of acetonitrile
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8733d879c319d2c8f94fbdd8aa675f1
https://doi.org/10.1007/s11224-011-9909-6
https://doi.org/10.1007/s11224-011-9909-6