Abinitio calculations of structural, electronic, and thermodynamic performance of Cs2GeF6 perovskite
P Kumari, R Sharma, V Srivastava… - AIP Conference …, 2023 - pubs.aip.org
A2BX6 perovskite due to its multifunctional properties such as magnetocaloric,
thermodynamics, thermoelectric, etc. has enormous applications such as solar cell, LED …
thermodynamics, thermoelectric, etc. has enormous applications such as solar cell, LED …
An intended study of half-metallic characteristics of Co2ScN full-Heusler compound
N Kaur, V Srivastava, SA Dar, X Wang - AIP Conference Proceedings, 2023 - pubs.aip.org
The present study focuses on the first-principles calculations of structural and electronic
properties of Co2ScN through the FP-LAPW method incorporated in wien2k code. Structural …
properties of Co2ScN through the FP-LAPW method incorporated in wien2k code. Structural …
[PDF][PDF] 13C and 17O NMR of Mono-Nuclear Carbonyls: A DFT Study
S Sharma, S Chander, ML Sehgal, I Ahmad - Orient. J. Chem, 2015 - academia.edu
ABSTRACT DFT implemented in ADF 2012.01 was applied to11 mono-nuclear carbonyls
after their optimization to ascertain the stereo chemical and magnetic equivalence of CO …
after their optimization to ascertain the stereo chemical and magnetic equivalence of CO …
NMR, ESR, NQR and IR Studies of Paramagnetic Macro Cyclic Complexes of 1st Transition Series Metal Ions Exhibiting MLCT Phenomenon: A DFT Application. Part …
ML Sehgal, A Irshad - Oriental Journal of Chemistry, 2017 - search.proquest.com
Abstract DFT implemented in ADF. 2012.01 was applied to study the structures of 8 macro-
cyclic paramagnetic four coordinate complexes:[Bipy2M] 2+{M= Mn (II), Fe (II), Co (II), Ni (II) …
cyclic paramagnetic four coordinate complexes:[Bipy2M] 2+{M= Mn (II), Fe (II), Co (II), Ni (II) …
NMR, ESR, NQR and IR Studies of Paramagnetic Macro Cyclic Complexes of 1st Transition Series Metal Lons Exhibiting MLCT Phenomenon: A DFT Application: Part …
ML Sehgal, A Irshad - Oriental Journal of Chemistry, 2017 - search.proquest.com
Abstract DFT implemented in ADF. 2012.01 was used to study the structures of 8 macro
cyclic paramagnetic four coordinate D2d complexes:[Phen2M] 2+{M= Mn (II), Fe (II), Co (II) …
cyclic paramagnetic four coordinate D2d complexes:[Phen2M] 2+{M= Mn (II), Fe (II), Co (II) …
[PDF][PDF] Predicting ESR Peaks in the 4d and 5d Transition Metal Ion Complexes by NMR, ESR and NQR Parameters: A DFT Study
ML Sehgal, A AGGARwAL… - Oriental Journal of …, 2017 - pdfs.semanticscholar.org
Computational chemistry was used to predict the number of ESR peaks in the 2nd and 3rd
transition metal ion complexes by applying DFT implemented in ADF 2012.01. Only a limited …
transition metal ion complexes by applying DFT implemented in ADF 2012.01. Only a limited …
[引用][C] NMR (13 C, 17 O) and Vibration (IR/Raman) Studies of Bi-nuclear Carbonyls: A DFT Study
ML Sehgal, A Aggarwal, S Singh - Methodology
[引用][C] NMR, IR and Raman Studies of Diamagnetic Macrocyclic Complexes of 1 st Transition Series Metal Ions Exhibiting MLCT Phenomenon: A DFT Application. Part …
ML Sehgal, A Aggarwal, S Singh