Heather J Kulik

Affiliations

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Publications (16)

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

ACS central science

Avec: Jon Paul Janet , Sahasrajit Ramesh , Chenru Duan ,

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

Chemical science

Avec: Jon Paul Janet , Chenru Duan , Tzuhsiung Yang , Aditya Nandy ,

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

Journal of chemical theory and computation

Avec: Fang Liu ,

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

Journal of chemical theory and computation

Avec: Chenru Duan , Jon Paul Janet , Fang Liu , Aditya Nandy ,

Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics.

Methods in molecular biology (Clifton, N.J.)

Avec: Rimsha Mehmood ,

Machine learning reveals key ion selectivity mechanisms in polymeric membranes with subnanometer pores.

Science advances

Avec: Cody L Ritt , Mingjie Liu , Tuan Anh Pham , Razi Epsztein , Menachem Elimelech

Molecular basis of C-S bond cleavage in the glycyl radical enzyme isethionate sulfite-lyase.

Cell chemical biology

Avec: Christopher D Dawson , Stephania M Irwin , Lindsey R F Backman , Chip Le , Jennifer X Wang , Vyshnavi Vennelakanti , Zhongyue Yang , Catherine L Drennan , Emily P Balskus

Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory.

The journal of physical chemistry letters

Avec: Yael Cytter , Aditya Nandy , Akash Bajaj ,

Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry.

The Journal of chemical physics

Avec: Akash Bajaj , Chenru Duan , Aditya Nandy , Michael G Taylor ,

Mechanistic Studies of a Skatole-Forming Glycyl Radical Enzyme Suggest Reaction Initiation via Hydrogen Atom Transfer.

Journal of the American Chemical Society

Avec: Beverly Fu , Azadeh Nazemi , Benjamin J Levin , Zhongyue Yang , Emily P Balskus

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

Journal of chemical theory and computation

Avec: Chenru Duan , Adriana J Ladera , Julian C-L Liu , Michael G Taylor , Isuru R Ariyarathna ,

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

Journal of chemical theory and computation

Avec: Chenru Duan , Aditya Nandy , Husain Adamji , Yuriy Roman-Leshkov ,

DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks.

Journal of chemical theory and computation

Avec: Yeongsu Cho , Aditya Nandy , Chenru Duan ,

Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores.

JACS Au

Avec: Chenru Duan , Aditya Nandy , Gianmarco G Terrones , David W Kastner ,

Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga

Inorganic chemistry

Avec: Clorice R Reinhardt , Melissa T Manetsch , Wan-Lu Li , Yuriy Román-Leshkov , Teresa Head-Gordon ,

Caged AIEgens: Multicolor and White Emission Triggered by Mechanical Activation.

Journal of the American Chemical Society

Avec: Yunyan Sun , Kecheng Wang , Xiao Huang , Shixuan Wei , Enrique Contreras , Prashant K Jain , Luis M Campos , Jeffrey S Moore

Réseau de co-auteurs

Chenru Duan 8 collaborations

Aditya Nandy 7 collaborations

Jon Paul Janet 3 collaborations

Fang Liu 2 collaborations

Zhongyue Yang 2 collaborations

Emily P Balskus 2 collaborations

Akash Bajaj 2 collaborations

Michael G Taylor 2 collaborations

Sahasrajit Ramesh 1 collaboration

Tzuhsiung Yang 1 collaboration

Rimsha Mehmood 1 collaboration

Cody L Ritt 1 collaboration

Mingjie Liu 1 collaboration

Tuan Anh Pham 1 collaboration

Razi Epsztein 1 collaboration

Menachem Elimelech 1 collaboration

Christopher D Dawson 1 collaboration

Stephania M Irwin 1 collaboration

Lindsey R F Backman 1 collaboration

Chip Le 1 collaboration

Jennifer X Wang 1 collaboration

Vyshnavi Vennelakanti 1 collaboration

Catherine L Drennan 1 collaboration

Yael Cytter 1 collaboration

Beverly Fu 1 collaboration

Azadeh Nazemi 1 collaboration

Benjamin J Levin 1 collaboration

Adriana J Ladera 1 collaboration

Julian C-L Liu 1 collaboration

Isuru R Ariyarathna 1 collaboration

Husain Adamji 1 collaboration

Yuriy Roman-Leshkov 1 collaboration

Yeongsu Cho 1 collaboration

Gianmarco G Terrones 1 collaboration

David W Kastner 1 collaboration

Clorice R Reinhardt 1 collaboration

Melissa T Manetsch 1 collaboration

Wan-Lu Li 1 collaboration

Yuriy Román-Leshkov 1 collaboration

Teresa Head-Gordon 1 collaboration

Yunyan Sun 1 collaboration

Kecheng Wang 1 collaboration

Xiao Huang 1 collaboration

Shixuan Wei 1 collaboration

Enrique Contreras 1 collaboration

Prashant K Jain 1 collaboration

Luis M Campos 1 collaboration

Jeffrey S Moore 1 collaboration