List of works - Heather J. Kulik

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

scientific article published on 31 May 2019

A quantitative uncertainty metric controls error in neural network-driven chemical discovery

scientific article published on 11 July 2019

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+.

scientific article published in October 2008

Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways.

scientific article published on 5 June 2015

Ab initio quantum chemistry for protein structures

scientific article

Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network.

scientific article published on 9 February 2018

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

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

scientific article published on 11 March 2020

Accurate potential energy surfaces with a DFT+$U(\mathbf {R})$U(R) approach ⬇️

scientific article published on November 21, 2011

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

scientific article published on 6 July 2016

Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus-Sulfur Material Having the Composition P2S, a Vulcanized Red Phosphorus That Is Yellow

scientific article published on 18 December 2018

Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery

scientific article published in 2022

Biochemical and crystallographic investigations into isonitrile formation by a non-heme iron-dependent oxidase/decarboxylase

scientific article published on 27 December 2020

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

scientific article published on 03 April 2020

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

scientific article published on 16 April 2019

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost.

scientific article published in November 2017

Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase.

scientific article

Data-Driven Approaches Can Overcome the Cost-Accuracy Trade-off in Multireference Diagnostics

scientific article published on 14 June 2020

Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach

scientific article published on 5 September 2006

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

scientific article published on 22 December 2016

Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry

scientific article published on 05 March 2019

Developing an approach for first-principles catalyst design: application to carbon-capture catalysis

scientific article published on 31 January 2014

Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics

article

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

Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + <i>U</i>

scientific article published on 27 January 2022

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

scholarly article published 17 June 2019

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

scientific article published in 2020

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

scientific article published on 27 March 2019

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

Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands

scientific article published on 14 July 2022

Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

scientific article published on 11 October 2018

First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity

scientific article published on October 2009

Global and local curvature in density functional theory

scientific article published in August 2016

Harnessing Organic Ligand Libraries for First-Principles Inorganic Discovery: Indium Phosphide Quantum Dot Precursor Design Strategies

scientific article published on 13 April 2017

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

scientific article (publication date: 10 November 2016)

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

scientific article published on 04 December 2019

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

Ionization behavior of nanoporous polyamide membranes

scientific article published on 12 November 2020

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

scientific article published in 2018

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

scientific article published on 01 August 2018

Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics

scientific article published on 21 August 2020

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

scientific article published on 22 March 2019

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

scientific article published on 23 January 2019

Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design

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

scientific article published on 6 January 2017

Local effects in the X-ray absorption spectrum of salt water

scientific article published on 01 July 2010

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

scholarly article published 28 May 2019

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation

scientific article published on 23 July 2019

Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis

scientific article published on 23 June 2022

Machine Learning in Chemistry

scientific article published on 19 May 2020

Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer

scientific article published on 28 April 2014

Mediation of donor-acceptor distance in an enzymatic methyl transfer reaction

scientific article published on 15 June 2015

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

scientific article published in 2022

Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT

scientific article published on 01 April 2019

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

scientific article published on 01 June 2015

Predicting electronic structure properties of transition metal complexes with neural networks

scientific article published on 17 May 2017

Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy

scientific article

Protection of tissue physicochemical properties using polyfunctional crosslinkers.

scientific article

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

scientific article published in July 2015

Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

scientific article published on 24 June 2019

Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening

scientific article published on 14 September 2020

Reply to "Comment on 'Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis'"

scientific article published on 19 August 2019

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

scientific article published on 2 November 2017

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation

scientific article published on 29 November 2018

Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

scientific article published on 09 April 2020

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

scholarly article published 21 February 2020

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

scientific article published on 21 July 2020

Spatially extended Kondo state in magnetic molecules induced by interfacial charge transfer

scientific article published on 03 September 2010

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

scientific article published on 21 August 2019

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

scholarly article published 6 June 2019

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

scholarly article by Aditya Nandy et al published 24 September 2018 in Industrial & Engineering Chemistry Research

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

scientific article

Substrate placement influences reactivity in non-heme Fe(II) halogenases and hydroxylases

scientific article published on 28 February 2013

Systematic Quantum Mechanical Region Determination in QM/MM Simulation.

scientific article published on 9 January 2017

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach ⬇️

scientific article published on September 21, 2010

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1

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

scientific article published in July 2015

Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals ⬇️

scientific article published on March 7, 2011

Uncovering Alternate Pathways to Nafion Membrane Degradation in Fuel Cells with First-Principles Modeling

scientific article published on 24 February 2020

Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

scientific article published in 2022

Understanding the diversity of the metal-organic framework ecosystem

scientific article published on 13 August 2020

Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics.

scientific article published on 19 October 2017

When Is Ligand p Ka a Good Descriptor for Catalyst Energetics? In Search of Optimal CO2 Hydration Catalysts.

scientific article published on 17 April 2018

Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.

scientific article published on 3 January 2018

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

scientific article published on 16 November 2016

molSimplify: A toolkit for automating discovery in inorganic chemistry.

scientific article published in July 2016

List of works by Heather J. Kulik

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

A quantitative uncertainty metric controls error in neural network-driven chemical discovery

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+.

Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways.

Ab initio quantum chemistry for protein structures

Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network.

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

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

Accurate potential energy surfaces with a DFT+$U(\mathbf {R})$U(R) approach ⬇️

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

Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus-Sulfur Material Having the Composition P2S, a Vulcanized Red Phosphorus That Is Yellow

Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery

Biochemical and crystallographic investigations into isonitrile formation by a non-heme iron-dependent oxidase/decarboxylase

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost.

Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase.

Data-Driven Approaches Can Overcome the Cost-Accuracy Trade-off in Multireference Diagnostics

Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach

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

Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry

Developing an approach for first-principles catalyst design: application to carbon-capture catalysis

Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics

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

Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + <i>U</i>

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

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

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

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

Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands

Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity

Global and local curvature in density functional theory

Harnessing Organic Ligand Libraries for First-Principles Inorganic Discovery: Indium Phosphide Quantum Dot Precursor Design Strategies

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

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

Ionization behavior of nanoporous polyamide membranes

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design

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

Local effects in the X-ray absorption spectrum of salt water

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation

Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis

Machine Learning in Chemistry

Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer

Mediation of donor-acceptor distance in an enzymatic methyl transfer reaction

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

Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT

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

Predicting electronic structure properties of transition metal complexes with neural networks

Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy

Protection of tissue physicochemical properties using polyfunctional crosslinkers.

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening

Reply to "Comment on 'Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis'"

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

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation

Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Spatially extended Kondo state in magnetic molecules induced by interfacial charge transfer

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

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

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Substrate placement influences reactivity in non-heme Fe(II) halogenases and hydroxylases

Systematic Quantum Mechanical Region Determination in QM/MM Simulation.

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach ⬇️

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1