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Catalysis

Working Paper

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O

Terry Gani, Heather Janine Kulik

Version 1 posted 24 October 2017

1,083

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Theoretical and Computational Chemistry

Working Paper

Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO

Isuru Ariyarathna, Yeongsu Cho, Chenru Duan, Heather Kulik

Version 1 posted 15 September 2023

94

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Physical Chemistry

Working Paper

Discovering Molecular Coordination Environments for Selective Ion Binding Using Machine Learning

Shuwen Yue, Aditya Nandy, Heather Kulik

Version 1 posted 05 July 2023

337

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Catalysis

Working Paper

Understanding the Role of Geometric and Electronic Structure in Bioinspired Catalyst Design: the Case of Formate Dehydrogenase

Mingjie Liu, Azadeh Nazemi, Michael Taylor, Aditya Nandy, Chenru Duan, Adam Steeves, Heather Kulik

Version 1 posted 30 September 2021

352

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Biological and Medicinal Chemistry

Working Paper

Computational Modeling of Conformer Stability in Benenodin-1, A Thermally-Actuated Lasso Peptide Switch

Zhongyue Yang, Natalia Hajlasz, Heather Kulik

Version 1 posted 01 February 2022

224

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Theoretical and Computational Chemistry

Working Paper

Quantifying the Long-Range Coupling of Electronic Properties in Proteins with Ab Initio Molecular Dynamics

Zhongyue Yang, Natalia Hajlasz, Adam Steeves, Heather Kulik

Version 1 posted 14 December 2020

517

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Physical Chemistry

Working Paper

SESAMI APP: An Accessible Interface for Surface Area Calculation of Materials from Adsorption Isotherms

Gianmarco Terrones, Yu Chen, Archit Datar, Li-Chiang Lin, Heather Kulik, Yongchul Chung

Version 1 posted 23 March 2023

255

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Theoretical and Computational Chemistry

Working Paper

Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts

Aditya Nandy, Heather Kulik

Version 1 posted 05 October 2020

641

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Theoretical and Computational Chemistry

Working Paper

Stable Surfaces that Bind too Tightly: Can Range Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

Qing Zhao, Heather Kulik

Version 1 posted 06 June 2019

531

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Catalysis

Working Paper

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

Haojun Jia, Chenru Duan, Ilia Kevlishvili, Aditya Nandy, Mingjie Liu, Heather Kulik

Version 1 posted 17 November 2023

316

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Refine Search

64 results in Heather Kulik in Authors: Heather Kulik

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O

Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO

Discovering Molecular Coordination Environments for Selective Ion Binding Using Machine Learning

Understanding the Role of Geometric and Electronic Structure in Bioinspired Catalyst Design: the Case of Formate Dehydrogenase

Computational Modeling of Conformer Stability in Benenodin-1, A Thermally-Actuated Lasso Peptide Switch

Quantifying the Long-Range Coupling of Electronic Properties in Proteins with Ab Initio Molecular Dynamics

SESAMI APP: An Accessible Interface for Surface Area Calculation of Materials from Adsorption Isotherms

Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts

Stable Surfaces that Bind too Tightly: Can Range Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

64 results in Authors: Heather Kulik