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Sandeep Sharma

TitleAssociate Professor
InstitutionUniversity of Colorado Boulder
DepartmentChemistry

    Collapse Bibliographic 
    Collapse selected publications
    Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Faculty can login to make corrections and additions.
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    1. Kurian JS, Ye HZ, Mahajan A, Berkelbach TC, Sharma S. Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals. J Chem Theory Comput. 2024 Jan 09; 20(1):134-142. PMID: 38113195.
      View in: PubMed
    2. Alton MW, Johnson VL, Sharma S, Browne EC. Volatile Methyl Siloxane Atmospheric Oxidation Mechanism from a Theoretical Perspective-How is the Siloxanol Formed? J Phys Chem A. 2023 Dec 07; 127(48):10233-10242. PMID: 38011037.
      View in: PubMed
    3. Mahajan A, Kurian JS, Lee J, Reichman DR, Sharma S. Response properties in phaseless auxiliary field quantum Monte Carlo. J Chem Phys. 2023 Nov 14; 159(18). PMID: 37937933.
      View in: PubMed
    4. Wayment LJ, Wang X, Huang S, McCoy MS, Chen H, Hu Y, Jin Y, Sharma S, Zhang W. 3D Covalent Organic Framework as a Metastable Intermediate in the Formation of a Double-Stranded Helical Covalent Polymer. J Am Chem Soc. 2023 Jul 19; 145(28):15547-15552. PMID: 37406308.
      View in: PubMed
    5. Xu Q, Wang X, Huang S, Hu Y, Teat SJ, Settineri NS, Chen H, Wayment LJ, Jin Y, Sharma S, Zhang W. Dynamic Covalent Self-sorting in Molecular and Polymeric Architectures Enabled by Spiroborate Bond Exchange. Angew Chem Int Ed Engl. 2023 Jul 03; 62(27):e202304279. PMID: 37146103.
      View in: PubMed
    6. Wilcken R, Nishida J, Triana JF, John-Herpin A, Altug H, Sharma S, Herrera F, Raschke MB. Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction. Proc Natl Acad Sci U S A. 2023 May 16; 120(20):e2220852120. PMID: 37155895.
      View in: PubMed
    7. Wang X, Sharma S. Relativistic Semistochastic Heat-Bath Configuration Interaction. J Chem Theory Comput. 2023 Feb 14; 19(3):848-855. PMID: 36700783.
      View in: PubMed
    8. Choi JY, Wang M, Check B, Stodolka M, Tayman K, Sharma S, Park J. Linker-Based Bandgap Tuning in Conductive MOF Solid Solutions. Small. 2023 Mar; 19(11):e2206988. PMID: 36642807.
      View in: PubMed
    9. Sharma S, White AF, Beylkin G. Fast Exchange with Gaussian Basis Set Using Robust Pseudospectral Method. J Chem Theory Comput. 2022 Nov 23. PMID: 36417710.
      View in: PubMed
    10. Lei Z, Wayment LJ, Cahn JR, Chen H, Huang S, Wang X, Jin Y, Sharma S, Zhang W. Cyanurate-Linked Covalent Organic Frameworks Enabled by Dynamic Nucleophilic Aromatic Substitution. J Am Chem Soc. 2022 10 05; 144(39):17737-17742. PMID: 36165690.
      View in: PubMed
    11. Smith JET, Lee J, Sharma S. Near-exact nuclear gradients of complete active space self-consistent field wave functions. J Chem Phys. 2022 Sep 07; 157(9):094104. PMID: 36075733.
      View in: PubMed
    12. Pham HTB, Choi JY, Huang S, Wang X, Claman A, Stodolka M, Yazdi S, Sharma S, Zhang W, Park J. Imparting Functionality and Enhanced Surface Area to a 2D Electrically Conductive MOF via Macrocyclic Linker. J Am Chem Soc. 2022 06 15; 144(23):10615-10621. PMID: 35653721.
      View in: PubMed
    13. Mahajan A, Lee J, Sharma S. Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo. J Chem Phys. 2022 May 07; 156(17):174111. PMID: 35525646.
      View in: PubMed
    14. Beylkin G, Sharma S. A fast algorithm for computing the Boys function. J Chem Phys. 2021 Nov 07; 155(17):174117. PMID: 34742184.
      View in: PubMed
    15. Mahajan A, Sharma S. Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions. J Chem Theory Comput. 2021 Aug 10; 17(8):4786-4798. PMID: 34232637.
      View in: PubMed
    16. Sharma S, Beylkin G. Efficient Evaluation of Two-Center Gaussian Integrals in Periodic Systems. J Chem Theory Comput. 2021 Jul 13; 17(7):3916-3922. PMID: 34061523.
      View in: PubMed
    17. Lee S, Zhai H, Sharma S, Umrigar CJ, Chan GK. Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources. J Chem Theory Comput. 2021 Jun 08; 17(6):3414-3425. PMID: 34018739.
      View in: PubMed
    18. Mahajan A, Sharma S. Efficient local energy evaluation for multi-Slater wave functions in orbital space quantum Monte Carlo. J Chem Phys. 2020 Nov 21; 153(19):194108. PMID: 33218236.
      View in: PubMed
    19. Blunt NS, Mahajan A, Sharma S. Efficient multireference perturbation theory without high-order reduced density matrices. J Chem Phys. 2020 Oct 28; 153(16):164120. PMID: 33138433.
      View in: PubMed
    20. Eriksen JJ, Anderson TA, Deustua JE, Ghanem K, Hait D, Hoffmann MR, Lee S, Levine DS, Magoulas I, Shen J, Tubman NM, Whaley KB, Xu E, Yao Y, Zhang N, Alavi A, Chan GK, Head-Gordon M, Liu W, Piecuch P, Sharma S, Ten-No SL, Umrigar CJ, Gauss J. The Ground State Electronic Energy of Benzene. J Phys Chem Lett. 2020 Oct 15; 11(20):8922-8929. PMID: 33022176.
      View in: PubMed
    21. Zagorec-Marks W, Smith JET, Foreman MM, Sharma S, Weber JM. Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions in vacuo - deprotonation-induced Stark shifts. Phys Chem Chem Phys. 2020 Sep 23; 22(36):20295-20302. PMID: 32966432.
      View in: PubMed
    22. Yang X, Hu Y, Dunlap N, Wang X, Huang S, Su Z, Sharma S, Jin Y, Huang F, Wang X, Lee SH, Zhang W. A Truxenone-based Covalent Organic Framework as an All-Solid-State Lithium-Ion Battery Cathode with High Capacity. Angew Chem Int Ed Engl. 2020 Nov 09; 59(46):20385-20389. PMID: 32722860.
      View in: PubMed
    23. 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, Koh K, Koval P, Lehtola S, Li Z, Liu J, Mardirossian N, McClain JD, Motta M, Mussard B, Pham HQ, Pulkin A, Purwanto W, Robinson PJ, Ronca E, Sayfutyarova ER, Scheurer M, Schurkus HF, Smith JET, Sun C, Sun SN, Upadhyay S, Wagner LK, Wang X, White A, Whitfield JD, Williamson MJ, Wouters S, Yang J, Yu JM, Zhu T, Berkelbach TC, Sharma S, Sokolov AY, Chan GK. Recent developments in the PySCF program package. J Chem Phys. 2020 Jul 14; 153(2):024109. PMID: 32668948.
      View in: PubMed
    24. Sabzevari I, Mahajan A, Sharma S. An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo. J Chem Phys. 2020 Jan 14; 152(2):024111. PMID: 31941334.
      View in: PubMed
    25. Mahajan A, Blunt NS, Sabzevari I, Sharma S. Multireference configuration interaction and perturbation theory without reduced density matrices. J Chem Phys. 2019 Dec 07; 151(21):211102. PMID: 31822084.
      View in: PubMed
    26. Mahajan A, Sharma S. Symmetry-Projected Jastrow Mean-Field Wave Function in Variational Monte Carlo. J Phys Chem A. 2019 May 02; 123(17):3911-3921. PMID: 30945859.
      View in: PubMed
    27. Li J, Otten M, Holmes AA, Sharma S, Umrigar CJ. Fast semistochastic heat-bath configuration interaction. J Chem Phys. 2018 Dec 07; 149(21):214110. PMID: 30525735.
      View in: PubMed
    28. Sabzevari I, Sharma S. Improved Speed and Scaling in Orbital Space Variational Monte Carlo. J Chem Theory Comput. 2018 Dec 11; 14(12):6276-6286. PMID: 30418769.
      View in: PubMed
    29. Chien AD, Holmes AA, Otten M, Umrigar CJ, Sharma S, Zimmerman PM. Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction. J Phys Chem A. 2018 Mar 15; 122(10):2714-2722. PMID: 29473750.
      View in: PubMed
    30. Mussard B, Sharma S. One-Step Treatment of Spin-Orbit Coupling and Electron Correlation in Large Active Spaces. J Chem Theory Comput. 2018 Jan 09; 14(1):154-165. PMID: 29202220.
      View in: PubMed
    31. Smith JET, Mussard B, Holmes AA, Sharma S. Cheap and Near Exact CASSCF with Large Active Spaces. J Chem Theory Comput. 2017 Nov 14; 13(11):5468-5478. PMID: 28968097.
      View in: PubMed
    32. Holmes AA, Umrigar CJ, Sharma S. Excited states using semistochastic heat-bath configuration interaction. J Chem Phys. 2017 Oct 28; 147(16):164111. PMID: 29096501.
      View in: PubMed
    33. Yanai T, Saitow M, Xiong XG, Chalupsk? J, Kurashige Y, Guo S, Sharma S. Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States. J Chem Theory Comput. 2017 Oct 10; 13(10):4829-4840. PMID: 28881132.
      View in: PubMed
    34. Jeanmairet G, Sharma S, Alavi A. Erratum: "Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method" [J. Chem. Phys. 146, 044107 (2017)]. J Chem Phys. 2017 06 21; 146(23):239901. PMID: 28641438.
      View in: PubMed
    35. Sharma S, Holmes AA, Jeanmairet G, Alavi A, Umrigar CJ. Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory. J Chem Theory Comput. 2017 Apr 11; 13(4):1595-1604. PMID: 28263594.
      View in: PubMed
    36. Sharma S, Knizia G, Guo S, Alavi A. Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory. J Chem Theory Comput. 2017 Feb 14; 13(2):488-498. PMID: 28060507.
      View in: PubMed
    37. Jeanmairet G, Sharma S, Alavi A. Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method. J Chem Phys. 2017 01 28; 146(4):044107. PMID: 28147538.
      View in: PubMed
    38. Sharma S, Jeanmairet G, Alavi A. Quasi-degenerate perturbation theory using matrix product states. J Chem Phys. 2016 Jan 21; 144(3):034103. PMID: 26801016.
      View in: PubMed
    39. Sharma S, Alavi A. Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states. J Chem Phys. 2015 Sep 14; 143(10):102815. PMID: 26374008.
      View in: PubMed
    40. Sharma S, Yanai T, Booth GH, Umrigar CJ, Chan GK. Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer. J Chem Phys. 2014 Mar 14; 140(10):104112. PMID: 24628157.
      View in: PubMed
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