Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Suman Bhaumik"'
Machine-learned representations of potential energy surfaces generated in the output layer of a feedforward neural network are becoming increasingly popular. One difficulty with neural-network output is that it is often unreliable in regions where tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59e43c752bd0b791811b018786e186f0
https://doi.org/10.26434/chemrxiv-2023-0cwdz-v2
https://doi.org/10.26434/chemrxiv-2023-0cwdz-v2
Machine-learned representations of potential energy surfaces generated in the output layer of a feedforward neural network are becoming increasingly popular. One difficulty with neural-network output is that it is often unreliable in regions where tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::046dc8e2c7f2d18f380026902433ddfb
https://doi.org/10.26434/chemrxiv-2023-0cwdz
https://doi.org/10.26434/chemrxiv-2023-0cwdz
Autor:
Linyao Zhang, Yinan Shu, Suman Bhaumik, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G. Truhlar
Publikováno v:
Journal of chemical theory and computation.
The photoinduced ring-opening reaction of 1,3-cyclohexadiene to produce 1,3,5-hexatriene is a classic electrocyclic reaction and is also a prototype for many reactions of biological and synthetic importance. Here, we simulate the ultrafast nonadiabat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f87b955ae34ef6fb31adf12866448088
https://pubmed.ncbi.nlm.nih.gov/36350795
https://pubmed.ncbi.nlm.nih.gov/36350795
Publikováno v:
Chemical Physics. 513:221-229
We have explored the nonadiabatic chemical dynamics of trans-azomethane (AM) and azoxymethane (AOM) using ab initio multiple spawning (AIMS) simulation and CASSCF theory. A trans-to-cis isomerization around the N = N bond and a pyramidalization of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77b06028646f128b2c12795f65e17504
https://doi.org/10.1016/j.chemphys.2018.07.041
https://doi.org/10.1016/j.chemphys.2018.07.041
Autor:
Himansu S. Biswal, Sunita Prakash, Ashwini Dolle, Narasimhappagari Jagadeesh, Suman Bhaumik, Konkallu Hanumae Gowd
Publikováno v:
Rapid Communications in Mass Spectrometry. 32:831-843
RationaleThe modes of cleavage of lanthionine/methyllanthionine bridges under electron transfer dissociation (ETD) were investigated using synthetic and natural lantipeptides. Knowledge of the mass spectrometric fragmentation of lanthionine/methyllan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ef381110998e110dd4ce86e2a78b973
https://doi.org/10.1002/rcm.8108
https://doi.org/10.1002/rcm.8108
Autor:
Dipak Kumar Sahoo, Suman Bhaumik, Amol Chandrakar, Himansu S. Biswal, V. Rao Mundlapati, Subhrakant Jena
Publikováno v:
Angewandte Chemie (International ed. in English). 57(50)
Carbon bonds (C-bonds) are the highly directional noncovalent interactions between carbonyl-oxygen acceptors and sp3 -hybridized-carbon σ-hole donors through n→σ* electron delocalization. We have shown the ubiquitous existence of C-bonds in prote
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52ffd336e646e4b1ce3f2a5668236320
https://pubmed.ncbi.nlm.nih.gov/30347500
https://pubmed.ncbi.nlm.nih.gov/30347500