scholarly journals Probing local site environments and distribution of manganese in SrZrO3:Mn; PL and EPR spectroscopy complimented by DFT calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (23) ◽  
pp. 17501-17513 ◽  
Author(s):  
Nimai Pathak ◽  
Santosh K. Gupta ◽  
P. S. Ghosh ◽  
A. Arya ◽  
V. Natarajan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Theoretical Approach ◽  
Epr Spectroscopy ◽  
Valence State ◽  
Local Environment ◽  
Local Site

In order to understand the local environment, valence state and distribution of manganese; a combined experimental and theoretical approach based on PL, EPR and DFT is reported for Sr(1−x)Zr(1−y)Mn(x+y)O3, also explaining the origin of various defect related emissions.

Experimental and theoretical approach to account for green luminescence from Gd2Zr2O7 pyrochlore: exploring the site occupancy and origin of host-dopant energy transfer in Gd2Zr2O7:Eu3+

RSC Advances ◽  
2016 ◽  
Vol 6 (50) ◽  
pp. 44908-44920 ◽  
Author(s):  
Santosh K. Gupta ◽  
P. S. Ghosh ◽  
C. Reghukumar ◽  
N. Pathak ◽  
R. M. Kadam
Keyword(s):  
Energy Transfer ◽  
Dft Calculations ◽  
Theoretical Approach ◽  
Site Occupancy ◽  
Green Emission ◽  
Green Luminescence ◽  
Local Site

Origin of green emission in undoped Gd2Zr2O7 and photophysical characteristics such as local site and energy transfer dynamics of Gd2Zr2O7:Eu3+ is investigated using PL and DFT calculations.

A phenoxo-bridged dicopper(ii) complex as a model for phosphatase activity: mechanistic insights from a combined experimental and computational study

2017 ◽  
Vol 46 (12) ◽  
pp. 4038-4054 ◽  
Author(s):  
Suman K. Barman ◽  
Totan Mondal ◽  
Debasis Koley ◽  
Francesc Lloret ◽  
Rabindranath Mukherjee
Keyword(s):  
Dft Calculations ◽  
Phosphatase Activity ◽  
Theoretical Approach ◽  
Computational Study ◽  
Hydrolysis Of

Hydrolysis of RNA-model substrate HPNP by a dicopper(ii) complex has been studied with combined experimental and theoretical approach. Involvement of H-bonding has been probed by DFT calculations.

Rovibrational spectroscopic constants of the interaction between ammonia and metallo-phthalocyanines: a theoretical protocol for ammonia sensor design

2017 ◽  
Vol 19 (17) ◽  
pp. 10843-10853 ◽  
Author(s):  
Alan R. Baggio ◽  
Daniel F. S. Machado ◽  
Valter H. Carvalho-Silva ◽  
Leonardo G. Paterno ◽  
Heibbe Cristhian B. de Oliveira
Keyword(s):  
Dft Calculations ◽  
Theoretical Approach ◽  
Schrodinger Equation ◽  
Spectroscopic Constants ◽  
Sensor Design ◽  
Discrete Variable ◽  
Ammonia Sensor ◽  
Discrete Variable Representation ◽  
Representation Method ◽  
Variable Representation

We developed an adapted theoretical approach based on DFT calculations (B3LYP) and the nuclear Schrödinger equation using the Discrete Variable Representation method to model the interaction of ammonia with metallo-phthalocyanines.

Single oxygen vacancy in BaCoO3: Hybrid DFT calculations and local site symmetry approach

2022 ◽  
Vol 375 ◽  
pp. 115835
Author(s):  
Davis Zavickis ◽  
Guntars Zvejnieks ◽  
Andrei Chesnokov ◽  
Denis Gryaznov
Keyword(s):  
Oxygen Vacancy ◽  
Dft Calculations ◽  
Site Symmetry ◽  
Symmetry Approach ◽  
Local Site ◽  
Single Oxygen

scholarly journals Implications for the mechanism of sulfite oxidizing enzymes from pulsed EPR spectroscopy and DFT calculations for “difficult” nuclei

2011 ◽  
Vol 148 ◽  
pp. 249-267 ◽  
Author(s):  
John H. Enemark ◽  
Arnold M. Raitsimring ◽  
Andrei V. Astashkin ◽  
Eric L. Klein
Keyword(s):  
Dft Calculations ◽  
Epr Spectroscopy ◽  
Pulsed Epr

Monitoring Structure and Valence State of Chromium Sites during Catalyst Formation and Ethylene Oligomerization by in Situ EPR Spectroscopy

2008 ◽  
Vol 27 (15) ◽  
pp. 3849-3856 ◽  
Author(s):  
Angelika Brückner ◽  
Jabor K. Jabor ◽  
Ann E. C. McConnell ◽  
Paul B. Webb
Keyword(s):  
Epr Spectroscopy ◽  
Valence State ◽  
Ethylene Oligomerization ◽  
Catalyst Formation

scholarly journals Evidence for Alkene cis-Aminocupration, an Aminooxygenation Case Study: Kinetics, EPR Spectroscopy, and DFT Calculations

2012 ◽  
Vol 18 (6) ◽  
pp. 1711-1726 ◽  
Author(s):  
Monissa C. Paderes ◽  
Lee Belding ◽  
Branden Fanovic ◽  
Travis Dudding ◽  
Jerome B. Keister ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Epr Spectroscopy
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