Perspective: Treating electron over-delocalization with the DFT+U method

by Kulik, Heather J.
Published 2016

Electronic Structure Origins of Surface-Dependent Growth in III-V Quantum Dots

by Zhao, Qing, Kulik, Heather J.
Published 2020

Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships

by Janet, Jon Paul, Kulik, Heather J.
Published 2020

Towards quantifying the role of exact exchange in predictions of transition metal complex properties

by Kulik, Heather J., Ioannidis, Efthymios Ioannis
Published 2016

Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis

by Qi, Helena W., Kulik, Heather J.
Published 2021

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

by Vennelakanti, Vyshnavi, Nandy, Aditya, Kulik, Heather J.
Published 2022

Enumeration of de novo inorganic complexes for chemical discovery and machine learning

by Gugler, Stefan, Janet, Jon Paul, Kulik, Heather J.
Published 2020

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

by Nandy, Aditya, Duan, Chenru, Goffinet, Conrad, Kulik, Heather J.
Published 2022

Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts

by Jia, Haojun, Nandy, Aditya, Liu, Mingjie, Kulik, Heather J.
Published 2022

Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

by Janet, Jon Paul, Ramesh, Sahasrajit, Duan, Chenru, Kulik, Heather J.
Published 2021

Quantifying the Long‐Range Coupling of Electronic Properties in Proteins with ab initio Molecular Dynamics**

by Yang, Zhongyue, Hajlasz, Natalia, Steeves, Adam H., Kulik, Heather J.
Published 2022

MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks

by Nandy, Aditya, Terrones, Gianmarco, Arunachalam, Naveen, Duan, Chenru, Kastner, David W, Kulik, Heather J
Published 2022

MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks

by Nandy, Aditya, Terrones, Gianmarco, Arunachalam, Naveen, Duan, Chenru, Kastner, David W, Kulik, Heather J
Published 2022

Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab Initio Steered Molecular Dynamics

by Mar, Brendan D., Kulik, Heather Janine
Published 2017

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase

by Zhang, Jianyu, Klinman, Judith P., Martínez, Todd J., Kulik, Heather Janine
Published 2017

Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness

by Mar, Brendan D., Martinez, Todd J., Kulik, Heather Janine, Seelam, Natasha
Published 2017

Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering

by Ioannidis, Efthymios Ioannis, Kulik, Heather Janine
Published 2018

Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U

by Gani, Terry Zhi Hao, Kulik, Heather Janine
Published 2017

Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation

by Gani, Terry Zhi Hao, Ioannidis, Efthymios Ioannis, Kulik, Heather Janine
Published 2017