Pragya Verma

发表

Combining Wave Function Methods with Density Functional Theory for Excited States.

C. Cramer, D. Truhlar, Soumen Ghosh, 2018, Chemical reviews.

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties.

Xiao He, Donald G Truhlar, Ying Wang, 2019, The journal of physical chemistry. A.

Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.

C. Cramer, D. Truhlar, L. Que, 2017, Physical chemistry chemical physics : PCCP.

Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules

D. Truhlar, Pragya Verma, R. Maurice, 2016 .

Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?

D. Truhlar, Pragya Verma, Z. Varga, 2018, The journal of physical chemistry. A.

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2.

D. Truhlar, Pragya Verma, Z. Varga, 2017, Journal of the American Chemical Society.

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

D. Truhlar, Xuefei Xu, Pragya Verma, 2013 .

Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄.

Craig M. Brown, B. Smit, J. Neaton, 2014, Journal of the American Chemical Society.

Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites.

Craig M. Brown, D. Truhlar, J. Long, 2014, Nature chemistry.

Broadband fluorescence reveals mechanistic differences in excited-state proton transfer to protic and aprotic solvents†

E. Vauthey, Pragya Verma, A. Rosspeintner, 2020, Chemical science.

Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional

D. Truhlar, Shuping Huang, Pragya Verma, 2017 .

Oxidation of ethane to ethanol by nitrous oxide in a metal – organic framework with coordinatively-unsaturated iron ( II ) sites

Craig M. Brown, D. Truhlar, J. Long, 2022 .

Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals.

D. Truhlar, Pragya Verma, Ying Wang, 2022, Journal of chemical theory and computation.

The mechanism of the NHC catalyzed aza-Morita-Baylis-Hillman reaction: insights into a new substrate-catalyzed bimolecular pathway.

R. B. Sunoj, Pragya Verma, Pritha Verma, 2014, Organic & biomolecular chemistry.

Mechanistic insights on N-heterocyclic carbene-catalyzed annulations: the role of base-assisted proton transfers.

R. B. Sunoj, Pragya Verma, Raghavan B Sunoj, 2011, The Journal of organic chemistry.

Revised M06 density functional for main-group and transition-metal chemistry

D. Truhlar, Pragya Verma, Ying Wang, 2018, Proceedings of the National Academy of Sciences.

Propyl acetate/butyronitrile mixture is ideally suited for investigating the effect of dielectric stabilization on (photo)chemical reactions

Pragya Verma, A. Rosspeintner, T. Kumpulainen, 2020, RSC advances.

Reversible dehydrogenation and rehydrogenation of cyclohexane and methylcyclohexane by single-site platinum catalyst

M. Allendorf, G. Somorjai, Yi-sheng Liu, 2022, Nature Communications.

Status and Challenges of Density Functional Theory

D. Truhlar, Pragya Verma, 2020 .

Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

D. Truhlar, Pragya Verma, 2017, Physical chemistry chemical physics : PCCP.

Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals.

Xiao He, Donald G Truhlar, Pragya Verma, 2015, Physical chemistry chemical physics : PCCP.

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···Ethylene.

D. Truhlar, Pragya Verma, Z. Varga, 2018, The journal of physical chemistry. A.

How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

D. Truhlar, Pragya Verma, J. Bao, 2018, Physical chemistry chemical physics : PCCP.

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc).

D. Truhlar, J. Long, K. Vogiatzis, 2015, Journal of the American Chemical Society.

Does DFT+U mimic hybrid density functionals?

D. Truhlar, Pragya Verma, 2016, Theoretical Chemistry Accounts.

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost.

Ilaria Ciofini, Donald G Truhlar, Pragya Verma, 2017, The journal of physical chemistry letters.

Stabilized open metal sites in bimetallic metal–organic framework catalysts for hydrogen production from alcohols

M. Allendorf, G. Somorjai, V. Stavila, 2021, Journal of Materials Chemistry A.

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications.

Benjamin G. Janesko, M. Frisch, D. Truhlar, 2019, Journal of chemical theory and computation.

Physical Molecular Mechanics Method for Damped Dispersion.

D. Truhlar, Bo Wang, Pragya Verma, 2017, The journal of physical chemistry. A.

M06-SX screened-exchange density functional for chemistry and solid-state physics

D. Truhlar, Pragya Verma, Ying Wang, 2020, Proceedings of the National Academy of Sciences of the United States of America.

HLE17: An Improved Local Exchange-Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

Donald G. Truhlar, Pragya Verma, D. Truhlar, 2017 .

HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies.

Donald G Truhlar, Pragya Verma, D. Truhlar, 2017, The journal of physical chemistry letters.

Genome and Large-scale Screening of Nanoporous Materials 9:00 am Predictive Materials Discovery: Finding Optimal Zeolites for Challenging Separation and Chemical Conversions

O. Borodin, M. Deem, J. Hupp, 2016 .

Nanoporous Materials Genome Center All-Hands Meeting

O. Borodin, M. Deem, J. Hupp, 2014 .

Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc).

Donald G Truhlar, Joshua Borycz, Pragya Verma, 2013, Inorganic chemistry.

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O.

J. Paier, D. Truhlar, J. Long, 2016, Inorganic chemistry.

Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)

D. Truhlar, Pragya Verma, R. Maurice, 2015 .

Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4

B. Smit, J. Neaton, C. Cramer, 2014 .

Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals.

Haoyu S. Yu, D. Truhlar, Pragya Verma, 2015, Physical chemistry chemical physics : PCCP.

Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites.

D. Truhlar, J. Long, F. Bonino, 2014, Nature chemistry.

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···Ethylene.

D. Truhlar, Pragya Verma, Z. Varga, 2018, The journal of physical chemistry. A.

Combining Wave Function Methods with Density Functional Theory for Excited States.

C. Cramer, D. Truhlar, Soumen Ghosh, 2018, Chemical reviews.

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2.

D. Truhlar, Pragya Verma, Z. Varga, 2017, Journal of the American Chemical Society.

M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures.

Benjamin G. Janesko, M. Frisch, D. Truhlar, 2023, Journal of chemical theory and computation.

Excited-state symmetry breaking in quadrupolar pull–push–pull molecules: dicyanovinyl vs. cyanophenyl acceptors

E. Vauthey, S. Meech, D. Gryko, 2023, Physical chemistry chemical physics : PCCP.

M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases.

Benjamin G. Janesko, M. Frisch, D. Truhlar, 2020, The journal of physical chemistry letters.