Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Shiv Upadhyay"'
Autor:
Yilun Zhao, Yanan Guo, Yuan Yao, Amanda Dumi, Devin M Mulvey, Shiv Upadhyay, Youtao Zhang, Kenneth D Jordan, Jun Yang, Xulong Tang
Publikováno v:
2022 IEEE International Symposium on High-Performance Computer Architecture (HPCA).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::80f8c3552690a03e37f34cb637dbb51e
https://doi.org/10.1109/hpca53966.2022.00059
https://doi.org/10.1109/hpca53966.2022.00059
Autor:
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi, Hyeondeok Shin, Anouar Benali, Kenneth D. Jordan
In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The Perdew-Burke-Ernzerhof (PBE) value of the binding energy is about 20% l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71f92579fd55dc5589c2210f14623ffe
Publikováno v:
The Journal of chemical physics. 153(22)
The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model (H$_2$O)$_4$ clust
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e125a0c93070aa7b09e3fef11bf30507
https://pubmed.ncbi.nlm.nih.gov/33317292
https://pubmed.ncbi.nlm.nih.gov/33317292
Autor:
Ye Luo, Hongxia Hao, Shiv Upadhyay, Jaron T. Krogel, Guangming Wang, Luning Zhao, Fernando A. Reboredo, Edgar Josué Landinez Borda, Kayahan Saritas, Lubos Mitas, Brenda M. Rubenstein, Cody A. Melton, Joonho Lee, Peter Doak, Miguel A. Morales, Paul R. C. Kent, Shuai Zhang, Kenneth D. Jordan, Fionn D. Malone, Anouar Benali, M. Chandler Bennett, Ilkka Kylänpää, Abdulgani Annaberdiyev, Eric Neuscamman
Publikováno v:
The Journal of chemical physics, vol 152, iss 17
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36d7f13f871e61be51786b828d10a34f
http://arxiv.org/abs/2003.01831
http://arxiv.org/abs/2003.01831
Autor:
David Punihaole, Craig Van Bruggen, Theresa M. Reineke, Renee R. Frontiera, Riley J. Workman, Shiv Upadhyay, Andrew J. Schmitz
Publikováno v:
The Journal of Physical Chemistry B. 122:9840-9851
Quinine’s ability to bind DNA and potentially inhibit transcription and translation has been examined as a mode of action for its antimalarial activity. UV absorption and fluorescence-based studies have lacked the chemical specificity to develop an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00a5f1e2f488a05488c7a2ce57003321
https://doi.org/10.1021/acs.jpcb.8b05795
https://doi.org/10.1021/acs.jpcb.8b05795
Publikováno v:
Journal of Chemical Education. 93:2106-2109
In this technology report, a tool is provided for teaching reciprocal space to undergraduates in physical chemistry and materials science courses. Reciprocal space plays a vital role in understanding a material’s electronic structure and physical p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8121233a532d37718918d912ec33ca6
https://doi.org/10.1021/acs.jchemed.6b00392
https://doi.org/10.1021/acs.jchemed.6b00392
Publikováno v:
Journal of Chemical Education. 94:813-815
In undergraduate physical chemistry, Schrodinger’s equation is solved for a variety of cases. In doing so, the energies and wave functions of the system can be interpreted to provide connections with the physical system being studied. Solving this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::37630eed7f08fe3f8614a07106691417
https://doi.org/10.1021/acs.jchemed.7b00003
https://doi.org/10.1021/acs.jchemed.7b00003
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called dipole-bound anions. Because long-range correlation effects play an im
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cbec12541f01992fe12bd68858db6b3