Chenru Duan - Dissemin

Language
Login

All papers authored by Chenru Duan

This paper was not found in any repository, but could be made available legally by the author.

2024 Haojun Jia, Chenru Duan

ORCID

, Ilia Kevlishvili, Aditya Nandy

ORCID

ORCID

, Heather J. Kulik

ORCID

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

Upload

This paper was not found in any repository, but could be made available legally by the author.

2023 Yael Cytter, Aditya Nandy

ORCID

, Chenru Duan

ORCID

, Heather J. Kulik

ORCID

Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models

Upload

This paper is made freely available by the publisher.

Gianmarco G. Terrones

ORCID

, Chenru Duan

ORCID

ORCID

, Heather J. Kulik

ORCID

Low-cost machine learning prediction of excited state properties of iridium-centered phosphors

Download from pubs.rsc.org

This paper is made freely available by the publisher.

2022 Chenru Duan

ORCID

ORCID

ORCID

, Naveen Arunachalam

ORCID

, Heather J. Kulik

ORCID

A transferable recommender approach for selecting the best density functional approximations in chemical discovery

Download from www.nature.com

This paper is made freely available by the publisher.

Yeongsu Cho

ORCID

ORCID

, Chenru Duan

ORCID

, Heather J. Kulik

ORCID

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

Download from pubs.acs.org

This paper is made freely available by the publisher.

Chenru Duan

ORCID

ORCID

, Gianmarco G. Terrones

ORCID

, David W. Kastner

ORCID

, Heather J. Kulik

ORCID

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

Download from pubs.acs.org

This paper is made freely available by the publisher.

Naveen Arunachalam

ORCID

, Stefan Gugler

ORCID

, Michael G. Taylor

ORCID

, Chenru Duan

ORCID

ORCID

, Jon Paul Janet

ORCID

ORCID

, Jonas Oldenstaedt

ORCID

, Daniel B. K. Chu

ORCID

, Heather J. Kulik

ORCID

Ligand additivity relationships enable efficient exploration of transition metal chemical space

Download from aip.scitation.org

This paper is made freely available by the publisher.

Chenru Duan

ORCID

ORCID

, Husain Adamji

ORCID

, Yuriy Roman-Leshkov

ORCID

, Heather J. Kulik

ORCID

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

Download from pubs.acs.org

This paper was not found in any repository, but could be made available legally by the author.

Aditya Nandy

ORCID

, Chenru Duan

ORCID

, Heather J. Kulik

ORCID

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

Upload

This paper is made freely available by the publisher.

Akash Bajaj

ORCID

, Chenru Duan

ORCID

ORCID

, Michael G. Taylor, Heather J. Kulik

ORCID

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

Download from aip.scitation.org

This paper is made freely available by the publisher.

Aditya Nandy

ORCID

, Chenru Duan

ORCID

, Conrad Goffinet, Heather J. Kulik

ORCID

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

Download from pubs.acs.org

This paper is made freely available by the publisher.

Daniel R. Harper, Aditya Nandy

ORCID

, Naveen Arunachalam

ORCID

, Chenru Duan

ORCID

, Jon Paul Janet, Heather J. Kulik

ORCID

Representations and strategies for transferable machine learning improve model performance in chemical discovery

Download from aip.scitation.org

This paper is made freely available by the publisher.

Chenru Duan

ORCID

, Daniel B. K. Chu

ORCID

ORCID

, Heather J. Kulik

ORCID

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Download from doi.org

This paper was not found in any repository, but could be made available legally by the author.

2021 Mingjie Liu

ORCID

, Azadeh Nazemi

ORCID

, Michael G. Taylor

ORCID

ORCID

, Chenru Duan

ORCID

, Adam H. Steeves

ORCID

, Heather J. Kulik

ORCID

Large-Scale Screening Reveals That Geometric Structure Matters More Than Electronic Structure in the Bioinspired Catalyst Design of Formate Dehydrogenase Mimics

Upload

This paper was not found in any repository, but could be made available legally by the author.

Aditya Nandy

ORCID

, Chenru Duan

ORCID

, Heather J. Kulik

ORCID

Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks

Upload

This paper was not found in any repository, but could be made available legally by the author.

Aditya Nandy

ORCID

, Chenru Duan

ORCID

, Michael G. Taylor

ORCID

, Fang Liu

ORCID

, Adam H. Steeves

ORCID

, Heather J. Kulik

ORCID

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

Upload

This paper was not found in any repository, but could be made available legally by the author.

Chenru Duan

ORCID

, Fang Liu

ORCID

ORCID

, Heather J. Kulik

ORCID

Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery

Upload

This paper was not found in any repository, but could be made available legally by the author.

Jon Paul Janet, Chenru Duan

ORCID

ORCID

, Fang Liu

ORCID

, Heather J. Kulik

ORCID

Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design

Upload

This paper was not found in any repository, but could be made available legally by the author.

2020 Chenru Duan

ORCID

, Fang Liu

ORCID

ORCID

, Heather J. Kulik

ORCID

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

Upload

This paper was not found in any repository, but could be made available legally by the author.

Chenru Duan

ORCID

, Fang Liu

ORCID

ORCID

, Heather J. Kulik

ORCID

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

Upload

Missing publications? Search for publications with a matching author name.