For the latest publication list please refer to google scholar.
2023
56. Ji Yong Choi, Minyan Wang, Brianna Check, Michael Stodolka, Kyle Tayman, Sandeep Sharma, Jihye Park "Linker‐Based Bandgap Tuning in Conductive MOF Solid Solutions", Small (2023), 2206988.
2022
55. Sandeep Sharma, Alec F White, Gregory Beylkin "Fast exchange with Gaussian basis set using robust pseudospectral method", Journal of Chemical Theory and Computation (2022), 18, 7306.
54. Zepeng Lei, Lacey J Wayment, Jackson R Cahn, Hongxuan Chen, Shaofeng Huang, Xubo Wang, Yinghua Jin, Sandeep Sharma, Wei Zhang, "Cyanurate-Linked Covalent Organic Frameworks Enabled by Dynamic Nucleophilic Aromatic Substitution", Journal of Americal Chemical Society (2022), 144, 17737.
53. Ann Lii-Rosales, Virginia L Johnson, Andrew S Cavanagh, Andreas Fischer, Thorsten Lill, Sandeep Sharma, Steven M George "Effectiveness of Different Ligands on Silane Precursors for Ligand Exchange to Etch Metal Fluorides", Chemistry of Materials (2022), 34, 8941.
52. James ET Smith, Joonho Lee, Sandeep Sharma "Near-exact nuclear gradients of complete active space self-consistent field wave functions", Journal of Chemical Physics (2022), 157, 094104.
51. Hoai TB Pham, Ji Yong Choi, Shaofeng Huang, Xubo Wang, Adam Claman, Michael Stodolka, Sadegh Yazdi, Sandeep Sharma, Wei Zhang, Jihye Park "Imparting Functionality and Enhanced Surface Area to a 2D Electrically Conductive MOF via Macrocyclic Linker", Journal of Americal Chemical Society (2022), 144, 10615.
50. Ann Lii-Rosales, Virginia L Johnson, Sandeep Sharma, Andreas Fischer, Thorsten Lill, Steven M George, "Volatile Products from Ligand Addition of P(CH3)3 to NiCl2, PdCl2, and PtCl2: Pathway for Metal Thermal Atomic Layer Etching", Journal of Physical Chemistry C (2022), 126, 8287.
49. Ankit Mahajan, Joonho Lee, Sandeep Sharma "Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo", Journal of Chemical Physics (2022), 156, 174111.
48. Nikolay A Bogdanov, Giovanni Li Manni, Sandeep Sharma, Olle Gunnarsson, Ali Alavi "Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates", Nature Physics (2022), 18, 190.
2021
47. Gregory Beylkin, Sandeep Sharma "A fast algorithm for computing the Boys function", Journal of Chemical Physics (2021), 154, 174117.
46. Ankit Mahajan, Sandeep Sharma, "Taming the sign problem in auxiliary-field quantum Monte Carlo using accurate wave functions", Journal of Chemical Theory and Computation (2021), 17, 4786.
45. Sandeep Sharma, Gregory Beylkin"Efficient evaluation of two-center gaussian integrals in periodic systems", Journal of Chemical Theory and Computation (2021), 17, 3916.
44. Seunghoon Lee, Huanchen Zhai, Sandeep Sharma, Cyrus J Umrigar, Garnet Kin-Lic Chan "Externally corrected ccsd with renormalized perturbative triples (R-ecCCSD (T)) and the density matrix renormalization group and selected configuration interaction external sources", Journal of Chemical Theory and Computation (2021), 17, 3414.
2020
43. Xiye Yang, Yiming Hu, Nathan Dunlap, Xubo Wang, Shaofeng Huang, Zhiping Su, Sandeep Sharma, Yinghua Jin, Fei Huang, Xiaohui Wang, Se‐hee Lee, Wei Zhang, "A Truxenone‐based Covalent Organic Framework as an All‐Solid‐State Lithium‐Ion Battery Cathode with High Capacity", Angewandte Chemie International Edition (2020), 59, 20385.
42. Ankit Mahajan, Sandeep Sharma, "Efficient local energy evaluation for multi-Slater wave functions in orbital space quantum Monte Carlo", Journal of Chemical Physics (2020), 153, 194108.
41. Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua, Khaldoon Ghanem, Diptarka Hait, Mark R. Hoffmann, Seunghoon Lee, Daniel S. Levine, Ilias Magoulas, Jun Shen, Norman M. Tubman, K. Birgitta Whaley, Enhua Xu, Yuan Yao, Ning Zhang, Ali Alavi, Garnet Kin-Lic Chan, Martin Head-Gordon, Wenjian Liu, Piotr Piecuch, Sandeep Sharma, Seiichiro L. Ten-no, C. J. Umrigar, Jürgen Gauss, "The Ground State Electronic Energy of Benzene", The Journal of Physical Chemistry Letters (2020), 11, 8922.
40. Nick Blunt, Ankit Mahajan, Sandeep Sharma, "Efficient multireference perturbation theory with high-order reduced density matrices", Journal of Chemical Physics (2020), 153, 164120.
39. Wyatt Zagorec-Marks, James E. T. Smith, Madison M Foreman, Sandeep Sharma and J. Mathias Weber, "Intrinsic Electronic Spectra of Cryogenically Prepared Protoporphyrin IX Ions in Vacuo – Deprotonation-Induced Stark Shifts", Physical chemistry chemical physics, 22, 20295.
38. Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, and Garnet Kin-Lic Chan, "Recent developments in the PySCF program package", Journal of Chemical Physics (2020), 153, 024109.
37. Xiye Yang, Yiming Hu, Nathan Dunlap, Xubo Wang, Shaofeng Huang, Zhiping Su, Sandeep Sharma, Yinghua Jin, Fei Huang, Xiaohui Wang, Se-hee Lee, and Wei Zhang, "Truxenone-based Covalent Organic Framework as All-Solid-State Li-ion Battery Cathode with High Capacity", Angewandte Chemie International Edition (published online)
36. Kiel T. Williams, Yuan Yao, Jia Li, Li Chen, Hao Shi, Mario Motta, Chunyao Niu, Ushnish Ray, Sheng Guo, Robert J. Anderson, Junhao Li, Lan Nguyen Tran, Chia-Nan Yeh, Bastien Mussard, Sandeep Sharma, Fabien Bruneval, Mark van Schilfgaarde, George H. Booth, Garnet Chan, Shiwei Zhang, Emanuel Gull, Dominika Zgid, Andrew Millis, C. J. Umrigar, Lucas K. Wagner, "Direct comparison of many-body methods for realistic electronic Hamiltonians", Physical Review X (2020), 10, 011041.
35. Junhao Li, Yuan Yao, Adam A Holmes, Matthew Otten, Qiming Sun, Sandeep Sharma, C. J. Umrigar, "Accurate many-body electronic structure near the basis set limit: application to the chromium dimer", Physical Review Research (2020), 2, 012015.
34. Iliya Sabzevari, Ankit Mahajan, Sandeep Sharma, "An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo", Journal of Chemical Physics (2020), 152, 024111.
2019
33. Ankit Mahajan, Nick Blunt, Iliya Sabzevari, Sandeep Sharma, "Multireference configuration interaction and perturbation theory without reduced density matrices", Journal of Chemical Physics (2019), 151, 21102. (Invited article & Editor's choice).
32. Joel W. Clancey, Andrew S. Cavanagh, James E. T. Smith, Sandeep Sharma, Steven M. George, "Volatile etch species produced during thermal Al2O3 atomic layer etching", Journal of Physical Chemistry C (2019), 124, 287.
31. Ankit Mahajan, Sandeep Sharma, "Symmetry projected Jastrow mean field wavefunction in variational Monte Carlo", Journal of Physical Chemistry A (2019), 123, 3911 (Invited article).
2018
30. Iliya Sabzevari, Sandeep Sharma, "Improved Speed and Scaling in Orbital Space Variational Monte Carlo" Journal of Chemical Theory and Computations (2018), 14, 6276.
29. Junhao Li, Matt Otten, Adam A Holmes, Sandeep Sharma, Cyrus J. Umrigar, "Fast Semistochastic Heat-Bath Configuration Interaction." Journal of Chemical Physics (2018), 149, 214110.
28. Nikolay A. Bogdanov, Giovanni Li Manni, Sandeep Sharma, Olle Gunnarsson, Ali Alavi, "New superexchange paths due to breathing-enhanced hopping in corner-sharing cuprates." (under review)
27. S. Sharma, "Stochastic perturbation theory to correct non-linearly parametrized wavefunctions." arxiv:1803.04341
26. A. D. Chien, A. A. Holmes, M. Otten, C. J. Umrigar, S. Sharma, P. M. Zimmerman, “Excited States of Methylene, Polyenes, and Ozone from Heat-bath Configuration Interaction” Journal of Physical Chemistry A (2018), 122, 2714.
25. B. Mussard, S. Sharma, “One-step treatment of spin-orbit coupling and electron correlation in large active spaces” Journal of Chemical Theory and Computations (2018), 14, 154.
24. Q. Sun, T. C. Berkelbach, N. Blunt, G. H. Booth, J. McClain, S. Guo, Z. Li, J. Liu, S. Sharma, S. Wouters, G. K-L. Chan ``The Python-based Simulations of Chemistry Framework (PySCF)." WIREs Computational molecular science, 8, e1340.
2017
23. J. E. T. Smith, B. Mussard, A. A. Holmes, S. Sharma, “Cheap and near exact CASSCF with large active spaces” Journal of Chemical Theory and Computations (2017), 13, 5468. (ACS Editors' Choice)
22. A. A. Holmes, C. J. Umrigar, S. Sharma, “Excited states using semistochastic heat-bath configuration interaction” Journal of Chemical Physics (2017), 147, 164111.
21. T. Yanai, M. Saitow, X.-G. Xiong, J. Chalupsky, Y. Kurashige, S. Guo, S. Sharma, “Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States” Journal of Chemical Theory and Computations (2017), 13, 4829. (ACS Editors' Choice)
20. T. Kawakami, T. Saito, S. Sharma, S. Yamanaka, S. Yamada, T. Nakajima, M. Okumura, K. Yamaguchi, “Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals” Molecular Physics (2017), 115, 2267.
19. S. Sharma, A. A. Holmes, G. Jeanmairet, A. Alavi, C. J. Umrigar, “Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory.” Journal of Chemical Theory and Computations (2017), 13, 1595.
18. T. Kawakami, T. Saito, S. Sharma, S. Mitsuo, S. Yamada, Y. Takano, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi, “UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters.” Molecular Physics (2017), 115, 2154.
17. G. Jeanmairet, S. Sharma, A. Alavi, “Stochastic multi-reference perturbation theory with application to linearized coupled cluster method.” Journal of Chemical Physics (2017), 146, 044107.
16. S. Sharma, G. Knizia, S. Guo, A. Alavi, "Combining internally contracted states and matrix product states to perform multireference perturbation theory.", Journal of Chemical Theory and Computations (2017), 13, 488.
Before 2017
15. S. Sharma, G. Jeanmairet, A. Alavi, "Quasi-degenerate perturbation theory using matrix product states." Journal of Chemical Physics (2016), 144, 034103.
14. S. Sharma, A. Alavi, “Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states.” Journal of Chemical Physics (2015), 143, 102815.
13. S. Sharma, “A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer.” Journal of Chemical Physics (2015), 142, 024107.
12. R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang, G. K.-L. Chan, “The ab- initio density matrix renormalization group in practice” Journal of Chemical Physics (2015), 142, 034102.
11. S. Sharma, G. K.-L. Chan, “Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states.” Journal of Chemical Physics (2014), 141, 111101.
10. S. Sharma, K. Sivalingham, F. Neese, G. K.-L. Chan, “Low-energy spectrum of iron- sulfur clusters directly from many-particle quantum mechanics” Nature Chemistry (2014), 6, 927
9. Y. Shao, Z. Gan et al. “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package.” Molecular Physics (2015), 113, 184
8. S. Sharma, C. Umrigar, T. Yanai, G. Booth, G. K.-L. Chan, “Spectroscopic accu- racy directly from quantum chemistry: Application to ground and excited states of beryllium dimer.” Journal of Chemical Physics (2014), 140, 104112.
7. Q. Chen, G. H. Booth, S. Sharma, G. Knizia, G. K.-L. Chan, “Intermediate and spin- liquid phase of the half-filled honeycomb Hubbard model.” Physical Review B (2014), 89, 165134.
6. S. Sharma, G. K.-L. Chan, “Spin-adapted density matrix renormalization group algo- rithms for quantum chemistry.” Journal of Chemical Physics (2012), 136, 124121
5. G. K.-L. Chan, S. Sharma, “The density matrix renormalization group in quantum chemistry.” Annual Review of Physical Chemistry (2011), 62, 465.
4. G. K.-L. Chan, S. Sharma, “Solving problems with strong correlation using the density matrix renormalization group (DMRG)”, in: “Solving the Schroedinger equation: has everything been tried?”, pp. 43-60, ed. P. Popelier, Imperial College Press, London (2011).
3. S. Sharma, W. H. Green, “Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene- doped methane flames: flame modeling, benzene and styrene formation.” Combustion and Flame (2010), 157, 1331.
2. S. Sharma, S. Raman, W. H. Green, “Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors.” Journal of Physical Chemistry A (2010), 114, 5689.
1. S. Sharma, W. H. Green, “Computed rate coefficients and product yields for C5H5 + CH3 → products.” Journal of Physical Chemistry A (2009), 113, 8871.