Zobrazeno 1 - 10
of 73
pro vyhledávání: '"Prasanta K. Nandi"'
Publikováno v:
Journal of Molecular Modeling. 29
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::214867fa368d027d858c3daf62328465
https://doi.org/10.1007/s00894-023-05495-7
https://doi.org/10.1007/s00894-023-05495-7
Publikováno v:
Chemical Physics Letters. 729:92-98
In the present work, a number of cyclic planar molecules M2A2 (M = Be, Mg, Ca; A = Li, Na, K) are considered to calculate second-hyperpolarizability using HF, MP2, CCSD, CCSD(T) and DFT methods and 6-311++G(d,p), Sadlej-pVTZ, aug-pc-2 and aug-cc-pVTZ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fffb87f2e3e66cc665f596bfd07f3ec7
https://doi.org/10.1016/j.cplett.2019.05.031
https://doi.org/10.1016/j.cplett.2019.05.031
Publikováno v:
Journal of Molecular Graphics and Modelling. 88:81-91
Present investigation demonstrates that push electron effect of nitrogen in M … NH3is reduced rather than enhanced upon lithiation which has been explained by natural bond orbital analysis showing that nitrogen atom in NLi3 changes it's state of hy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59c238a939856d1036d3c1050ad7cc66
https://doi.org/10.1016/j.jmgm.2019.01.004
https://doi.org/10.1016/j.jmgm.2019.01.004
Publikováno v:
Chemical Physics Letters. 720:36-41
Lithiation of M-C2H2 results significant enhancement of second-hyperpolarizability. The negatively polarized π-surface of C2Li2 raises the molecular orbital energies which strongly favours both metal-HOMO to ligand-LUMO and ligand-HOMO to metal-LUMO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8f98aa39ee44d4ab94c69adc7cda32c
https://doi.org/10.1016/j.cplett.2019.01.055
https://doi.org/10.1016/j.cplett.2019.01.055
Publikováno v:
Computational and Theoretical Chemistry. 1145:44-53
In this present work, a computational study using B3LYP functional and 6-31+G(d,p) basis set has been performed to explore the detailed mechanism of the reaction between the complex [{M(μ-OMe)}2] and ammonia molecule leading to the formation of [{M(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0cb153c953afb17be0d84bf55d4108f8
https://doi.org/10.1016/j.comptc.2018.11.002
https://doi.org/10.1016/j.comptc.2018.11.002
Publikováno v:
Applied Physics A. 127
In this paper, transparent conducting n-type ZnO:Ga and commercially available SnO $$_2$$ :F (U-type Asahi) thin films have been used as a front electrode (Anode) in organic light-emitting diode (OLED)-based display devices. RF magnetron sputtered Zn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::175e5168879e854a3301842559b288f0
https://doi.org/10.1007/s00339-021-04339-6
https://doi.org/10.1007/s00339-021-04339-6
Publikováno v:
ES Materials & Manufacturing.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de791da3351c4286c1db09b5d917e134
https://doi.org/10.30919/esee8c441
https://doi.org/10.30919/esee8c441
Autor:
Paramita Banerjee, Prasanta K. Nandi
Publikováno v:
Structural Chemistry. 29:859-870
The ground state structure and stability of linear calcium chains Ca n X 2 , XCa n Y (X,Y = H, Li, Na, K; n = 1–8), Ca 8 Y 2 , and Ca 8 XY (X = H, K; Y = F, Cl, Br) have been calculated at the B3LYP/6-311++G(d,p) level. The hyperpolarizabilities of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a51f93c701cd53a7c28ad9a3390aa36
https://doi.org/10.1007/s11224-017-1069-x
https://doi.org/10.1007/s11224-017-1069-x
Autor:
Prasanta K. Nandi, Ria Sinha Roy
Publikováno v:
Physical Chemistry Chemical Physics. 20:18744-18755
A new strategy to design new molecules based on a fused hydrocarbon ring system comprising a COT ring and two 5-membered rings has been proposed for the study of second order NLO properties. The four charge transferring groups -NR2 (R = H, Li, Na and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16ff5932529a52be704eb3706fea0d7e
https://doi.org/10.1039/c8cp00163d
https://doi.org/10.1039/c8cp00163d
Publikováno v:
Physical Chemistry Chemical Physics. 20:13331-13339
In the investigated inverse sandwich complexes, charge transfer from alkali metal (M1) led to aromatically stabilized Cp ring, which prevented further charge transfer from the alkaline earth metal (M2). This electron push effect resulted in diffusion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3b2031c6161ac1c695e5ff5f5d3e3b12
https://doi.org/10.1039/c8cp01210e
https://doi.org/10.1039/c8cp01210e