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List of works by Pragya Verma

Combining Wave Function Methods with Density Functional Theory for Excited States

scientific article published on 25 July 2018

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

scientific article published on 30 December 2013

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

scientific article

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

scientific article

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

scientific article published on 15 August 2017

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

scientific article published on 24 December 2018

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

scientific article published on 17 January 2020

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

scientific article published on 03 April 2020

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

scientific article published on 05 August 2019

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

scientific article

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

scientific article published on 24 April 2017

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

scientific article published on 18 May 2014

Physical Molecular Mechanics Method for Damped Dispersion.

scientific article published on 22 March 2017

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

scientific article published on 14 March 2019

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

scientific article published on 30 July 2013

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

scientific article published on 2 May 2016

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