Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Nitin Wadnerkar"'
Autor:
Sandesh Jadkar, Yogesh Jadhav, Nitin Wadnerkar, Santosh K. Haram, Sachin R. Rondiya, Mukul Kabir
Publikováno v:
Chemistry of Materials. 29:3133-3142
Earth-abundant quaternary chalcogenides are promising candidate materials for thin-film solar cells. Here we have synthesized Cu2NiSnS4 nanocrystals and thin films in a novel zincblende type cubic phase using a facile hot-injection method. The struct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8bffcfb71ef39771ca8c00ab24fe1116
https://doi.org/10.1021/acs.chemmater.7b00149
https://doi.org/10.1021/acs.chemmater.7b00149
Publikováno v:
Acta Physica Polonica A. 129:1257-1262
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::68b8b21ed14c37b5d247206afa2501c2
https://doi.org/10.12693/aphyspola.129.1257
https://doi.org/10.12693/aphyspola.129.1257
Autor:
Nitin Wadnerkar, Niall J. English
Publikováno v:
Computational Materials Science. 74:33-39
Hybrid density functional theory (DFT) calculations were performed on the monoclinic clinobisvanite polymorph of bismuth vanadate (BiVO4), which has piqued experimental and theoretical interest in recent years due to its photo-active nature. In parti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::96cb4faf6b7d43fd8bad3694c9ece67d
https://doi.org/10.1016/j.commatsci.2013.03.015
https://doi.org/10.1016/j.commatsci.2013.03.015
Publikováno v:
Chemical Physics Letters. 572:78-84
An experimental and a hybrid density functional theory study of the photo-active and optical properties of bismuth ferrite are presented. Phase-pure photo-catalytically active BFO was prepared experimentally with a 28% degradation of methyl orange ob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b79744ef2f84b48f944472111cbc325c
https://doi.org/10.1016/j.cplett.2013.04.024
https://doi.org/10.1016/j.cplett.2013.04.024
Publikováno v:
Energy. 49:469-474
A density functional study of hydrogen uptake capacity of multi-functionalized naphthalene with Ti and Li metal atom has been carried out. It is observed that, the naphthalene functionalized with two Ti atoms can interact with total eight hydrogen mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d4c7a6b411e3f965113c14ed2f8f9245
https://doi.org/10.1016/j.energy.2012.11.018
https://doi.org/10.1016/j.energy.2012.11.018
Publikováno v:
Structural Chemistry. 24:369-374
This work reports hydrogen adsorption on C3H3–TM (TM = Sc, Ti) organometallic compounds using second-order Moller–Plesset perturbation theory method. Two types of organometallic compounds are considered viz. transition metal-capped and transition
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1618d4761a5aba2db22476aa4c709d76
https://doi.org/10.1007/s11224-012-0082-3
https://doi.org/10.1007/s11224-012-0082-3
Publikováno v:
International Journal of Hydrogen Energy. 37:5114-5121
This work reports the interaction of molecular hydrogen with C2H2Ni, C2H4Ni complex and also with their dimer using density functional method. Maximum of two H2 molecules can interact with both C2H2Ni and C2H4Ni complex which corresponds to the gravi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3fb9b46844fe029ecc9fe4913a7734e6
https://doi.org/10.1016/j.ijhydene.2011.12.100
https://doi.org/10.1016/j.ijhydene.2011.12.100
Publikováno v:
International Journal of Hydrogen Energy. 37:3727-3732
The hydrogen storage capacity of Ti-acetylene (C2H2Ti) and Li-acetylene (C2H2Li) complex has been tested using second order Moller Plesset method with different basis sets. Single Ti(Li) decorated acetylene complex can adsorb maximum of five(four) hy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e3609b8b3a4d2cd464d824f7bc0b958
https://doi.org/10.1016/j.ijhydene.2011.05.061
https://doi.org/10.1016/j.ijhydene.2011.05.061
Publikováno v:
Journal of Computational Chemistry. 33:170-174
Density functional theory (DFT) and Fourth-order Moller–Plesset (MP4) perturbation theory calculations are performed to examine the possibility of hydrogen storage in V-capped VC3H3 complex. Stability of bare and H2 molecules adsorbed V-capped VC3H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37389ef33f9acc9e718cc11c6bca7d89
https://doi.org/10.1002/jcc.21955
https://doi.org/10.1002/jcc.21955
Publikováno v:
Journal of Molecular Modeling. 18:2423-2431
The hydrogen storage capacity of C(3)Ti and C(3)Ti(+) complex was studied using second order Møller-Plesset (MP2) and density functional theory (DFT) methods with different exchange and correlation functionals. Four and five H(2) molecules can be ad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::610677d362b9e0edc4bfe8eb53c2487a
https://doi.org/10.1007/s00894-011-1250-x
https://doi.org/10.1007/s00894-011-1250-x