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Blueprints for the Geometric Control of NHC-CDI Isomers

Craig Day, Niklas Grabicki, Daniel Chu, Allison Keys, Avni Singhal, Vyshnavi Vennelakanti, Ilia Kevlishvili, Rafael Gómez-Bombarelli, Heather Kulik, Jeremiah Johnson

Version 1 posted 20 December 2024

40

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Theoretical and Computational Chemistry

Working Paper

The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts

Vyshnavi Vennelakanti, Aditya Nandy, Heather Kulik

Version 1 posted 11 June 2021

424

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Biological and Medicinal Chemistry

Working Paper

When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins

Vyshnavi Vennelakanti, Helena W. Qi, Rimsha Mehmood, Heather Kulik

Version 1 posted 14 September 2020

482

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Inorganic Chemistry

Working Paper

Why non-heme iron halogenases do not fluorinate C-H bonds: a computational investigation

Vyshnavi Vennelakanti, Grace Li, Heather Kulik

Version 1 posted 15 September 2023

304

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes

Vyshnavi Vennelakanti, Irem Kilic, Gianmarco Terrones, Chenru Duan, Heather Kulik

Version 1 posted 27 November 2023

287

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Catalysis

Working Paper

Non-native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA

Natalie H. Chan, Christian Gomez, Vyshnavi Vennelakanti, Qian Du, Heather J. Kulik, Jared C. Lewis

Version 2 posted 23 May 2022

627

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

Rimsha Mehmood, Vyshnavi Vennelakanti, Heather Kulik

Version 1 posted 05 July 2021

491

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Catalysis

Working Paper

Manganese-Porphyrin-Catalyzed C-H Fluorination: Hydrocarbons, But Not Drugs?

Vyshnavi Vennelakanti, Usa Reilly, Anton Sinitskiy

Version 1 posted 21 March 2022

458

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Inorganic Chemistry

Working Paper

Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes

Vyshnavi Vennelakanti, Michael Taylor, Aditya Nandy, Chenru Duan, Heather Kulik

Version 1 posted 08 May 2023

365

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Biological and Medicinal Chemistry

Working Paper

Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis

Vyshnavi Vennelakanti, Rimsha Mehmood, Heather Kulik

Version 1 posted 17 January 2022

378

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11 results in Vyshnavi Vennelakanti in Authors: Vyshnavi Vennelakanti

Blueprints for the Geometric Control of NHC-CDI Isomers

The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts

When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins

Why non-heme iron halogenases do not fluorinate C-H bonds: a computational investigation

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes

Non-native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

Manganese-Porphyrin-Catalyzed C-H Fluorination: Hydrocarbons, But Not Drugs?

Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes

Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis

11 results in Authors: Vyshnavi Vennelakanti