Zobrazeno 1 - 10
of 53
pro vyhledávání: '"Manoj K Kesharwani"'
Publikováno v:
PLoS ONE, Vol 8, Iss 12, p e79591 (2013)
We have examined the reactivation mechanism of the tabun-conjugated AChE with various drugs using density functional theory (DFT) and post-Hartree-Fock methods. The electronic environments and structural features of neutral oximes (deazapralidoxime a
Externí odkaz:
https://doaj.org/article/e8250f5703d242f181381931c2eb9f0c
Autor:
Manoj K. Kesharwani, Janis V. Musso, Matthias Bauer, Joris van Slageren, Mathis J. Benedikter, Johannes Kästner, Michael R. Buchmeiser, Felix Fischer, K. Leonard Sterz, Felix Ziegler, Bernd Plietker, Michal Nowakowski, Mario Winkler, Wolfgang Frey, Iris Elser
Publikováno v:
ACS Catalysis. 10:14810-14823
The charge delocalization between the N-heterocyclic carbene (NHC) and the metal in cationic molybdenum imido alkylidene NHC mono(nonafluoro-tert-butoxide) complexes has been studied for different ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b437ba741bb33f65435f356cf70eb52
https://doi.org/10.1021/acscatal.0c03978
https://doi.org/10.1021/acscatal.0c03978
Publikováno v:
Organometallics. 39:3146-3159
DFT calculations were carried out to explore all relevant pathways for the ring-closing metathesis (RCM) reaction of a cationic molybdenum imido alkylidene N-heterocyclic carbene (NHC) catalyst wit...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::56d4c0447e91f307be90ced46acfeed2
https://doi.org/10.1021/acs.organomet.0c00311
https://doi.org/10.1021/acs.organomet.0c00311
Publikováno v:
Journal of Chemical Theory and Computation. 13:3136-3152
Benchmark ab initio energies for BEGDB and WATER27 data sets have been re-examined at the MP2 and CCSD(T) levels with both conventional and explicitly correlated (F12) approaches. The basis set convergence of both conventional and explicitly correlat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::673cf8dc8c68ad8319e0376c3d9aacde
https://doi.org/10.1021/acs.jctc.6b01046
https://doi.org/10.1021/acs.jctc.6b01046
Autor:
David H. Waldeck, Ron Naaman, Manoj K. Kesharwani, Eyal Capua, Einat Sitbon, Anup Kumar, Jan M. L. Martin
Publikováno v:
Proceedings of the National Academy of Sciences. 114:2474-2478
Noncovalent interactions between molecules are key for many biological processes. Necessarily, when molecules interact, the electronic charge in each of them is redistributed. Here, we show experimentally that, in chiral molecules, charge redistribut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4d3efd72c138561a9887ced2a6dfd80
https://doi.org/10.1073/pnas.1611467114
https://doi.org/10.1073/pnas.1611467114
Autor:
Mohd. Muddassir, Manoj K. Kesharwani, Johannes Kästner, Abhay Kumar Pate, Ray J. Butcher, Rajendrasinh Jadeja
Publikováno v:
Polyhedron. 195:114969
In this paper, two ternary copper(II) complexes having the general formula [Cu(HL)(X)] have been synthesized by reacting equimolar solution of Cu(ClO 4 ) 2 .6H 2 O, HL and X (HL = (Z)-N´-{(2-hydroxynapthalen-1-yl}methylene)acetohydrazide], X = (DMPH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb081916da7f0a74a632ee4300120d1d
https://doi.org/10.1016/j.poly.2020.114969
https://doi.org/10.1016/j.poly.2020.114969
Publikováno v:
The journal of physical chemistry. A. 122(8)
We have re-evaluated the X40×10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)-MP2 “high-level corrections” (HLCs) cause substanti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::759ece1da2c7145c1a2002ac92431944
https://pubmed.ncbi.nlm.nih.gov/29389130
https://pubmed.ncbi.nlm.nih.gov/29389130
Publikováno v:
Journal of Chemical Theory and Computation. 12:444-454
The relative energies of the YMPJ conformer database of the 20 proteinogenic amino acids, with N- and C-termination, have been re-evaluated using explicitly correlated coupled cluster methods. Lower-cost ab initio methods such as MP2-F12 and CCSD-F12
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::acae2df2cdc47034d6262f96106bb3d6
https://doi.org/10.1021/acs.jctc.5b01066
https://doi.org/10.1021/acs.jctc.5b01066
Publikováno v:
Journal of Chemical Theory and Computation. 11:1525-1539
The domain based local pair natural orbital coupled cluster method with single-, double-, and perturbative triple excitations (DLPNO–CCSD(T)) is an efficient quantum chemical method that allows for coupled cluster calculations on molecules with hun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f1446a8df90f22b15592d5c1d45d008e
https://doi.org/10.1021/ct501129s
https://doi.org/10.1021/ct501129s
Publikováno v:
MedChemComm. 6:871-878
We have examined the aging and reactivation mechanisms of the tabun-conjugated AChE using MP2/6-31 + G*//M05-2X/6-31G* level of theory. The activation barriers have been calculated for the aging process considering both O-dealkylation and deamination
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8600624bae43e0cf59cdb75e8ea51888
https://doi.org/10.1039/c4md00497c
https://doi.org/10.1039/c4md00497c