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Pragya Verma
Pragya Verma
Verified email at umn.edu
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Year
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites
DJ Xiao, ED Bloch, JA Mason, WL Queen, MR Hudson, N Planas, ...
Nature chemistry 6 (7), 590-595, 2014
3702014
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4
K Lee, WC Isley III, AL Dzubak, P Verma, SJ Stoneburner, LC Lin, ...
Journal of the American Chemical Society 136 (2), 698-704, 2014
1592014
Status and challenges of density functional theory
P Verma, DG Truhlar
Trends in Chemistry 2 (4), 302-318, 2020
1582020
Combining wave function methods with density functional theory for excited states
S Ghosh, P Verma, CJ Cramer, L Gagliardi, DG Truhlar
Chemical reviews 118 (15), 7249-7292, 2018
1582018
Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)
P Verma, KD Vogiatzis, N Planas, J Borycz, DJ Xiao, JR Long, L Gagliardi, ...
Journal of the American Chemical Society 137 (17), 5770-5781, 2015
1462015
Adsorption on Fe-MOF-74 for C1–C3 hydrocarbon separation
P Verma, X Xu, DG Truhlar
The Journal of Physical Chemistry C 117 (24), 12648-12660, 2013
1212013
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
SY Haoyu, W Zhang, P Verma, X He, DG Truhlar
Physical Chemistry Chemical Physics 17 (18), 12146-12160, 2015
1172015
Revised M06 density functional for main-group and transition-metal chemistry
Y Wang, P Verma, X Jin, DG Truhlar, X He
Proceedings of the National Academy of Sciences 115 (41), 10257-10262, 2018
1062018
Mechanistic insights on N-heterocyclic carbene-catalyzed annulations: the role of base-assisted proton transfers
P Verma, PA Patni, RB Sunoj
The Journal of Organic Chemistry 76 (14), 5606-5613, 2011
952011
Assessment of electronic structure methods for the determination of the ground spin states of Fe (II), Fe (III) and Fe (IV) complexes
P Verma, Z Varga, JEMN Klein, CJ Cramer, L Que, DG Truhlar
Physical Chemistry Chemical Physics 19 (20), 13049-13069, 2017
892017
HLE16: A local Kohn–Sham gradient approximation with good performance for semiconductor band gaps and molecular excitation energies
P Verma, DG Truhlar
The journal of physical chemistry letters 8 (2), 380-387, 2017
812017
HLE17: An improved local exchange–correlation functional for computing semiconductor band gaps and molecular excitation energies
P Verma, DG Truhlar
The Journal of Physical Chemistry C 121 (13), 7144-7154, 2017
662017
Revised M11 exchange-correlation functional for electronic excitation energies and ground-state properties
P Verma, Y Wang, S Ghosh, X He, DG Truhlar
The Journal of Physical Chemistry A 123 (13), 2966-2990, 2019
592019
Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation …
L Wilbraham, P Verma, DG Truhlar, L Gagliardi, I Ciofini
The Journal of Physical Chemistry Letters, 2017
582017
Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc)
R Maurice, P Verma, JM Zadrozny, S Luo, J Borycz, JR Long, DG Truhlar, ...
Inorganic chemistry 52 (16), 9379-9389, 2013
572013
Does DFT+ U mimic hybrid density functionals?
P Verma, DG Truhlar
Theoretical Chemistry Accounts 135 (8), 182, 2016
512016
Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
P Verma, DG Truhlar
Physical Chemistry Chemical Physics 19 (20), 12898-12912, 2017
452017
The mechanism of the NHC catalyzed aza-Morita–Baylis–Hillman reaction: insights into a new substrate-catalyzed bimolecular pathway
P Verma, P Verma, RB Sunoj
Organic & Biomolecular Chemistry 12 (14), 2176-2179, 2014
302014
M06-SX screened-exchange density functional for chemistry and solid-state physics
Y Wang, P Verma, L Zhang, Y Li, Z Liu, DG Truhlar, X He
Proceedings of the National Academy of Sciences 117 (5), 2294-2301, 2020
292020
Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)
P Verma, R Maurice, DG Truhlar
The Journal of Physical Chemistry C 119 (51), 28499-28511, 2015
282015
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