Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Madhubani Mukherjee"'
Autor:
Madhubani Mukherjee, T. P. Ragesh Kumar, Miloš Ranković, Pamir Nag, Juraj Fedor, Anna I. Krylov
Publikováno v:
The Journal of chemical physics. 157(20)
We report a combined experimental and theoretical investigation of electron–molecule interactions using pyrrole as a model system. Experimental two-dimensional electron energy loss spectra (EELS) encode information about the vibrational states of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::339cd741bc6011f3a5cbd83fe375be58
https://pubmed.ncbi.nlm.nih.gov/36456223
https://pubmed.ncbi.nlm.nih.gov/36456223
Publikováno v:
Journal of chemical theory and computation. 17(1)
We present an explicit solvation protocol for the calculation of electron affinity values of the solvated nucleobases. The protocol uses a quantum mechanics/molecular mechanics (QM/MM) approach based on the newly implemented domain-based pair natural
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74c4c1b0e618a6b078fef172d304f9e0
https://pubmed.ncbi.nlm.nih.gov/33377775
https://pubmed.ncbi.nlm.nih.gov/33377775
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 21(10)
We have investigated the effect of base pairing on the electron attachment to nucleobases in bulk water, taking the guanine-cytosine (GC) base pair as a test case. The presence of the complementary base reinforces the stabilization effect provided by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9c1fbc6c7ae5d2db0afb206e684f54a
https://pubmed.ncbi.nlm.nih.gov/32207200
https://pubmed.ncbi.nlm.nih.gov/32207200
Autor:
Shweta Chaudhary, Tanmoy Kumar Paul, Srabani Taraphder, Marilyn Daisy Milton, Swati Bishnoi, Madhubani Mukherjee
Publikováno v:
ChemistrySelect. 3:5073-5081
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6adfdf38a9ef8ae20c3217a66cc5dcbc
https://doi.org/10.1002/slct.201800131
https://doi.org/10.1002/slct.201800131
Publikováno v:
International Journal of Quantum Chemistry. 120
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c653a85c7b98ef8672662ced7d515243
https://doi.org/10.1002/qua.26127
https://doi.org/10.1002/qua.26127
We have presented a mechanism for electron attachment to solvated nucleobases using accurate wave-function based hybrid quantum/classical (QM/MM) simulations and uracil as a test case. The initial electron attached state is found to be localized in t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59f00a6df11efac20b4046a4f755fd21
http://arxiv.org/abs/1911.00335
http://arxiv.org/abs/1911.00335
Autor:
Srabani Taraphder, Tanmoy Kumar Paul, Madhubani Mukherjee, Shweta Chaudhary, Marilyn Daisy Milton
Publikováno v:
Journal of Photochemistry and Photobiology A: Chemistry. 397:112509
A series of novel acceptor-donor-acceptor type of “push-pull” molecules 3a-3e containing acid-sensitive component based on phenothiazine-5-oxide and thiazoline as donor and acceptor units, respectively were synthesized in excellent yields of 84
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::485b9f9f433b5e28c2fa0fd7041f3cec
https://doi.org/10.1016/j.jphotochem.2020.112509
https://doi.org/10.1016/j.jphotochem.2020.112509