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Accounts of Chemical Research
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January 22, 2021
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design
Jon Paul Janet, Chenru Duan, Aditya Nandy, et al.
The Journal of Chemical Physics
|
May 14, 2022
Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry
Akash Bajaj, Chenru Duan, Aditya Nandy, et al.
Journal of the American Chemical Society
|
June 20, 2023
Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis
Husain Adamji, Aditya Nandy, Ilia Kevlishvili, et al.
Research Square
|
February 12, 2026
Non-equilibrium active noise enhances generative memory in diffusion models
Suriyanarayanan Vaikuntanathan, Agnish Behera, Alexandra Lamtyugina, et al.
Journal of Chemical Theory and Computation
|
June 23, 2022
Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis
Chenru Duan, Aditya Nandy, Husain Adamji, et al.
Journal of Chemical Theory and Computation
|
March 13, 2019
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
Chenru Duan, Jon Paul Janet, Fang Liu, et al.
The Journal of Chemical Physics
|
July 11, 2023
Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes
Vyshnavi Vennelakanti, Michael G Taylor, Aditya Nandy, et al.
Journal of Computational Chemistry
|
October 24, 2023
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify
Freya Edholm, Aditya Nandy, Clorice R Reinhardt, et al.
JACS Au
|
March 6, 2023
Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
Chenru Duan, Aditya Nandy, Gianmarco G Terrones, et al.
Scientific Data
|
March 12, 2022
MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks
Aditya Nandy, Gianmarco Terrones, Naveen Arunachalam, et al.
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Search research articles
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Showing results (21-30 of 42) with videos related to
Sort By:
Page
of 5
Accounts of Chemical Research
|
January 22, 2021
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design
Jon Paul Janet, Chenru Duan, Aditya Nandy, et al.
The Journal of Chemical Physics
|
May 14, 2022
Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry
Akash Bajaj, Chenru Duan, Aditya Nandy, et al.
Journal of the American Chemical Society
|
June 20, 2023
Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis
Husain Adamji, Aditya Nandy, Ilia Kevlishvili, et al.
Research Square
|
February 12, 2026
Non-equilibrium active noise enhances generative memory in diffusion models
Suriyanarayanan Vaikuntanathan, Agnish Behera, Alexandra Lamtyugina, et al.
Journal of Chemical Theory and Computation
|
June 23, 2022
Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis
Chenru Duan, Aditya Nandy, Husain Adamji, et al.
Journal of Chemical Theory and Computation
|
March 13, 2019
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
Chenru Duan, Jon Paul Janet, Fang Liu, et al.
The Journal of Chemical Physics
|
July 11, 2023
Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes
Vyshnavi Vennelakanti, Michael G Taylor, Aditya Nandy, et al.
Journal of Computational Chemistry
|
October 24, 2023
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify
Freya Edholm, Aditya Nandy, Clorice R Reinhardt, et al.
JACS Au
|
March 6, 2023
Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
Chenru Duan, Aditya Nandy, Gianmarco G Terrones, et al.
Scientific Data
|
March 12, 2022
MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks
Aditya Nandy, Gianmarco Terrones, Naveen Arunachalam, et al.
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of 5