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Shiv Upadhyay - Publications

Affiliations: 
University of Pittsburgh, Pittsburgh, PA, United States 
Area:
Computational Chemistry
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8 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Dumi A, Upadhyay S, Bernasconi L, Shin H, Benali A, Jordan KD. The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations. The Journal of Chemical Physics. 156: 144702. PMID 35428395 DOI: 10.1063/5.0085982  0.535
2020 Upadhyay S, Dumi A, Shee J, Jordan KD. The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions. The Journal of Chemical Physics. 153: 224118. PMID 33317292 DOI: 10.1063/5.0030942  0.537
2020 Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, ... ... Upadhyay S, et al. Recent developments in the PySCF program package. The Journal of Chemical Physics. 153: 024109. PMID 32668948 DOI: 10.1063/5.0006074  0.551
2020 Kent PRC, Annaberdiyev A, Benali A, Bennett MC, Landinez Borda EJ, Doak P, Hao H, Jordan KD, Krogel JT, Kylänpää I, Lee J, Luo Y, Malone FD, Melton CA, Mitas L, ... ... Upadhyay S, et al. QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo. The Journal of Chemical Physics. 152: 174105. PMID 32384844 DOI: 10.1063/5.0004860  0.565
2018 Punihaole D, Workman RJ, Upadhyay S, Van Bruggen C, Schmitz AJ, Reineke TM, Frontiera RR. New Insights into Quinine-DNA Binding Using Raman Spectroscopy and Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 30336027 DOI: 10.1021/Acs.Jpcb.8B05795  0.674
2018 Hao H, Shee J, Upadhyay S, Ataca C, Jordan KD, Rubenstein B. Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods. The Journal of Physical Chemistry Letters. PMID 30299101 DOI: 10.1021/Acs.Jpclett.8B02733  0.63
2017 Srnec MN, Upadhyay S, Madura JD. A Python Program for Solving Schrödinger’s Equation in Undergraduate Physical Chemistry Journal of Chemical Education. 94: 813-815. DOI: 10.1021/Acs.Jchemed.7B00003  0.56
2016 Srnec MN, Upadhyay S, Madura JD. Teaching Reciprocal Space to Undergraduates via Theory and Code Components of an IPython Notebook Journal of Chemical Education. 93: 2106-2109. DOI: 10.1021/ACS.JCHEMED.6B00392  0.226
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