Zobrazeno 1 - 10
of 74
pro vyhledávání: '"Biswajit Santra"'
Structural Diversity in Supramolecular Organization of Anionic Phosphate Monoesters: Role of Cations
Autor:
Biswajit Santra, Debdeep Mandal, Vivek Gupta, Pankaj Kalita, Vierandra Kumar, Ramakirushnan Suriya Narayanan, Atanu Dey, Nicolas Chrysochos, Akbar Mohammad, Ajeet Singh, Michael Zimmer, Rana Dalapati, Shyam Biswas, Carola Schulzke, Vadapalli Chandrasekhar, David Scheschkewitz, Anukul Jana
Publikováno v:
ACS Omega, Vol 4, Iss 1, Pp 2118-2133 (2019)
Externí odkaz:
https://doaj.org/article/10b9df972f10457dbc72824af9767ee5
Autor:
Ramakirushnan Suriya Narayanan, Vivek Gupta, Pawan Kumar, Joydev Acharya, Vadapalli Chandrasekhar, Vierandra Kumar, Sourav Biswas, Pankaj Kalita, Srinivas Anga, Biswajit Santra, Anukul Jana
Publikováno v:
Crystal Growth & Design. 20:3034-3043
Organotin phosphates [(n-Bu2Sn)2(LH)2(O2NO)2] (1), [(Me3SnLH)2(Me3Sn(Cl)LH2)2]·(LH)2·8CH3OH (2), [(Me3Sn)8(L)4(OH2)4]·2CH3CN (3), and [Me3Sn(LH)]n·nCH3OH (4) were prepared at room temperature by th...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d94b3b5c27283be4724c4e0fdd23aac3
https://doi.org/10.1021/acs.cgd.9b01664
https://doi.org/10.1021/acs.cgd.9b01664
Publikováno v:
Journal of Chemical Theory and Computation. 16:3757-3785
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable d...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78b0b1138c2efad6ee2b557f688529e6
https://doi.org/10.1021/acs.jctc.9b01167
https://doi.org/10.1021/acs.jctc.9b01167
Autor:
Angshuman Roy Choudhury, Pankaj Kalita, Biswajit Santra, Mayank Joshi, Anukul Jana, Vierandra Kumar, Debdeep Mandal, Amitava Chandra, Vivek Gupta, Vadapalli Chandrasekhar
Publikováno v:
Polyhedron. 172:216-225
Neutral dinuclear Zn(II) phosphates [Zn2(L)2(phen)2(H2O)2], (L = L2; (1)), anionic dinuclear Zn(II)-phosphates [Et3NH]+[Zn2(L1)4(pyz)2]− (2) and tetranuclear double-4-ring (D4R) Zn(II) phosphates [Zn4(L)4(DMF)4] (5–7), (L = L1; (3), L3; (4), L4;
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0a5d5e5bc033784bf1789831dcaf1c0
https://doi.org/10.1016/j.poly.2019.06.016
https://doi.org/10.1016/j.poly.2019.06.016
Autor:
Weinan E, Roberto Car, Hsin-Yu Ko, Robert A. DiStasio, Han Wang, Linfeng Zhang, Biswajit Santra
Publikováno v:
Molecular Physics. 117:3269-3281
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES) as well as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9cb2493aad695c4be2fb2f967bab21b
https://doi.org/10.1080/00268976.2019.1652366
https://doi.org/10.1080/00268976.2019.1652366
Structural Diversity in Supramolecular Organization of Anionic Phosphate Monoesters: Role of Cations
Autor:
Nicolas Chrysochos, Shyam Biswas, Carola Schulzke, Biswajit Santra, Vivek Gupta, Ramakirushnan Suriya Narayanan, Ajeet Singh, David Scheschkewitz, Pankaj Kalita, Debdeep Mandal, Atanu Dey, Anukul Jana, Vadapalli Chandrasekhar, Michael Zimmer, Vierandra Kumar, Akbar Mohammad, Rana Dalapati
Publikováno v:
ACS Omega, Vol 4, Iss 1, Pp 2118-2133 (2019)
ACS Omega
ACS Omega
Syntheses and structures of anionic arylphosphate monoesters [ArOP(O)2(OH)]- (Ar = 2,6-CHPh2-4-R-C6H2; R = Me/Et/iPr/tBu) with different counter cations are reported. The counter cations were varied systematically: imidazolium cation, 2-methyl imidaz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f80d018c05cbf5f8aeb29656b89dea87
https://doaj.org/article/10b9df972f10457dbc72824af9767ee5
https://doaj.org/article/10b9df972f10457dbc72824af9767ee5
Autor:
Biswajit Santra, John P. Perdew, Mark R. Pederson, Kamal Wagle, Chandra Shahi, Puskar Bhattarai, Koblar A. Jackson
We study the importance of self-interaction errors in density functional approximations for various water-ion clusters. We have employed the Fermi-L\"owdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::555512f24e2472f392f3853ffc2b9293
http://arxiv.org/abs/2012.13469
http://arxiv.org/abs/2012.13469
Publikováno v:
Physical Review B. 102
Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (${\mathrm{H}}_{2}\mathrm{O}$) and heavy water (${\mathrm{D}}_{2}\mathrm{O}$) within the isothermalisobaric ensemble. In particular,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e69a0836e533ac0a451ef29fa9ae705e
https://doi.org/10.1103/physrevb.102.214113
https://doi.org/10.1103/physrevb.102.214113
Autor:
Adrienn Ruzsinszky, Biswajit Santra, Shiqi Ruan, Santosh Adhikari, Niraj K. Nepal, Puskar Bhattarai, Koblar A. Jackson
Publikováno v:
The Journal of chemical physics. 153(18)
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously underestimate them com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c5423a474e1a3b5c5784557c733a28a
https://pubmed.ncbi.nlm.nih.gov/33187443
https://pubmed.ncbi.nlm.nih.gov/33187443
In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that exploits the inherent sparsity in the real-space evaluation of the EXX int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62fc4e1f7ec00ec46385b0723bc8cc02
http://arxiv.org/abs/2011.07209
http://arxiv.org/abs/2011.07209