Papers citing Automated in Silico Design of Homogeneous Catalysts
Deciphering Cryptic Behavior in Bimetallic Transition-Metal Complexes with Machine Learning
The Journal of Physical Chemistry Letters · 2021
Michael G. Taylor, Aditya Nandy, Connie C. Lu, Heather J. Kulik
Read original paper ↗ ·A Dataset of Computational Reaction Barriers for the Claisen Rearrangement: Chemical and Numerical Analysis
Molecular Informatics · 2021
Hiroaki Okada, Satoshi Maeda
Read original paper ↗ ·Applying Active Learning to the Screening of Molecular Oxygen Evolution Catalysts
Molecules · 2021
Michael John Craig, Max García Melchor
Read original paper ↗ ·Computational mechanistic study in organometallic catalysis: Why prediction is still a challenge
Wiley Interdisciplinary Reviews Computational Molecular Science · 2021
Natalie Fey, Jason M. Lynam
Read original paper ↗ ·Accelerated dinuclear palladium catalyst identification through unsupervised machine learning
Science · 2021
Julian A. Hueffel, Theresa Sperger, Ignacio Funes‐Ardoiz, Jas S. Ward, Kari T. Rissanen, Franziska Schoenebeck
Read original paper ↗ ·Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations
The Journal of Chemical Physics · 2021
Raphael Chantreau Majerus, Christopher Robertson, Scott Habershon
Read original paper ↗ ·Data-driven catalyst optimization for stereodivergent asymmetric synthesis by iridium/boron hybrid catalysis
Cell Reports Physical Science · 2021
Hongyu Chen, Shigeru Yamaguchi, Yuya Morita, Hiroyasu Nakao, Xiangning Zhai, Y. Shimizu, Harunobu Mitsunuma, Motomu Kanai
Read original paper ↗ ·A transfer learning protocol for chemical catalysis using a recurrent neural network adapted from natural language processing
Digital Discovery · 2022
Sukriti Singh, Raghavan B. Sunoj
Read original paper ↗ ·BatteryDataExtractor: battery-aware text-mining software embedded with BERT models
Chemical Science · 2022
Shu Huang, Jacqueline M. Cole
Read original paper ↗ ·Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost
Chemical Science · 2022
Chenru Duan, Daniel B. K. Chu, Aditya Nandy, Heather J. Kulik
Read original paper ↗ ·Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity
Organic Chemistry Frontiers · 2022
Simone Gallarati, Rubén Laplaza, Clémence Corminbœuf
Read original paper ↗ ·Inverse design of molecule–metal nanoparticle systems interacting with light for desired photophysical properties
Physical Chemistry Chemical Physics · 2022
Takafumi Shiraogawa, Giulia Dall’Osto, Roberto Cammi, Masahiro Ehara, Stefano Corni
Read original paper ↗ ·Molecular field analysis for data-driven molecular design in asymmetric catalysis
Organic & Biomolecular Chemistry · 2022
Shigeru Yamaguchi
Read original paper ↗ ·OSCAR: an extensive repository of chemically and functionally diverse organocatalysts
Chemical Science · 2022
Simone Gallarati, Puck van Gerwen, Rubén Laplaza, Sergi Vela, Alberto Fabrizio, Clémence Corminbœuf
Read original paper ↗ ·The (not so) simple prediction of enantioselectivity – a pipeline for high-fidelity computations
Chemical Science · 2022
Rubén Laplaza, Jan‐Grimo Sobez, Matthew D. Wodrich, Markus Reiher, Clémence Corminbœuf
Read original paper ↗ ·Unlocking the computational design of metal–organic cages
Chemical Communications · 2022
Andrew Tarzia, Kim E. Jelfs
Read original paper ↗ ·A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
Journal of the American Chemical Society · 2022
Tobias Gensch, Gabe Gomes, Pascal Friederich, Ellyn Peters, Théophile Gaudin, Robert Pollice, Kjell Jorner, AkshatKumar Nigam, Michael Lindner-D’Addario, Matthew S. Sigman, Alán Aspuru‐Guzik
Read original paper ↗ ·Molecular Field Analysis Using Computational-Screening Data in Asymmetric N -Heterocyclic Carbene-Copper Catalysis toward Data-Driven In Silico Catalyst Optimization
Bulletin of the Chemical Society of Japan · 2022
Masakiyo Mukai, Kazunori Nagao, Shigeru Yamaguchi, Hirohisa Ohmiya
Read original paper ↗ ·Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis
Topics in Catalysis · 2022
Miguel Steiner, Markus Reiher
Read original paper ↗ ·Representations and strategies for transferable machine learning improve model performance in chemical discovery
The Journal of Chemical Physics · 2022
Daniel R. Harper, Aditya Nandy, Naveen Arunachalam, Chenru Duan, Jon Paul Janet, Heather J. Kulik
Read original paper ↗ ·Application and prospect of machine learning in polyolefin catalysts
Chinese Science Bulletin (Chinese Version) · 2022
Wenhong Yang, Wen‐Hua Sun
Read original paper ↗ ·Genetic Optimization of Homogeneous Catalysts
Chemistry - Methods · 2022
Rubén Laplaza, Simone Gallarati, Clémence Corminbœuf
Read original paper ↗ ·Virtual Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis
ACS Catalysis · 2022
Wataru Matsuoka, Yu Harabuchi, Satoshi Maeda
Read original paper ↗ ·Catalyst design within asymmetric organocatalysis
Wiley Interdisciplinary Reviews Computational Molecular Science · 2022
Íñigo Iribarren, Marianne Rica Garcia, Cristina Trujillo
Read original paper ↗ ·Chemical Bonding in Homogenous Catalysis – Seen Through the Eyes of Vibrational Spectroscopy
Elsevier eBooks · 2022
Elfi Kraka, Marek Freindorf
Read original paper ↗ ·Text Mining for Energy Materials
Journal of Research in Science and Engineering · 2022
Read original paper ↗ ·Organic photoredox catalysts for CO2 reduction: Driving discovery with genetic algorithms
The Journal of Chemical Physics · 2022
Kareesa J. Kron, Andres Rodriguez-Katakura, Pranesh Regu, Maria N. Reed, Rachelle Elhessen, Shaama Mallikarjun Sharada
Read original paper ↗ ·Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants
JACS Au · 2022
Yosuke Sumiya, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda
Read original paper ↗ ·Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis‐oriented Working Group**
Chemistry - Methods · 2022
Fabian Fink, Henrika M. Hüppe, Nicole Jung, Alexander Hoffmann, Sonja Herres‐Pawlis
Read original paper ↗ ·Computational Aspects of Single-Molecule Kinetics for Coupled Catalytic Cycles: A Spectral Analysis
The Journal of Physical Chemistry A · 2022
Suming An, Prajay Patel, Cong Liu, Rex T. Skodje
Read original paper ↗ ·Data-Driven Mapping of Inorganic Chemical Space for the Design of Transition Metal Complexes and Metal-Organic Frameworks
ACS symposium series · 2022
Jon Paul Janet
Read original paper ↗ ·Mechanistic Inference from Statistical Models at Different Data-Size Regimes
ACS Catalysis · 2022
Danilo Machado Lustosa, Anat Milo
Read original paper ↗ ·Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis
Journal of Chemical Theory and Computation · 2022
Chenru Duan, Aditya Nandy, Husain Adamji, Yuriy Román‐Leshkov, Heather J. Kulik
Read original paper ↗ ·Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands
Journal of Chemical Theory and Computation · 2022
Chenru Duan, Adriana Ladera, Julian C. -L. Liu, Michael G. Taylor, Isuru Rangana Ariyarathna, Heather J. Kulik
Read original paper ↗ ·Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation
ACS Catalysis · 2022
Aditya Nandy, Husain Adamji, David W. Kastner, Vyshnavi Vennelakanti, Azadeh Nazemi, Mingjie Liu, Heather J. Kulik
Read original paper ↗ ·Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery
Chemical Reviews · 2022
Haoxin Mai, Tu C. Le, Dehong Chen, David Alan Winkler, Rachel A. Caruso
Read original paper ↗ ·Current Outlooks on Machine Learning Methods for the Development of Industrial Homogeneous Catalytic Systems
Current Organocatalysis · 2022
José Ferraz-Caetano
Read original paper ↗ ·OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts
ChemRxiv · 2022
Simone Gallarati, Puck van Gerwen, Rubén Laplaza, Sergi Vela, Alberto Fabrizio, Clémence Corminbœuf
Read original paper ↗ ·Recent advances in catalytic synthesis of pyridine derivatives
Elsevier eBooks · 2022
Morteza Torabi, Meysam Yarie, Saeed Baghery, Mohammad Ali Zolfigol
Read original paper ↗ ·Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities
The Journal of Physical Chemistry A · 2022
Idil Ismail, Raphael Chantreau Majerus, Scott Habershon
Read original paper ↗ ·Iron-Catalyzed Kumada Cross-Coupling Reaction Involving Fe8Me12– and Related Clusters: A Computational Study
ACS Catalysis · 2022
Andrea Darù, Carlos Martín−Fernández, Jeremy Noel Harvey
Read original paper ↗ ·Ligand additivity relationships enable efficient exploration of transition metal chemical space
The Journal of Chemical Physics · 2022
Naveen Arunachalam, Stefan Gugler, Michael G. Taylor, Chenru Duan, Aditya Nandy, Jon Paul Janet, Ralf Meyer, Jonas A. Oldenstaedt, Daniel B. K. Chu, Heather J. Kulik
Read original paper ↗ ·Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
JACS Au · 2022
Chenru Duan, Aditya Nandy, Gianmarco Terrones, David W. Kastner, Heather J. Kulik
Read original paper ↗ ·Three Sides of the Same Coin: Combining Microbial, Enzymatic, and Organometallic Catalysis for Integrated Conversion of Renewable Carbon Sources
Chemie Ingenieur Technik · 2022
Hendrik G. Mengers, Nils Guntermann, William Graf von Westarp, Andreas Jupke, Jürgen Klankermayer, Lars M. Blank, Walter Leitner, Dörte Rother
Read original paper ↗ ·Towards predictive computational catalysis – a case study of olefin metathesis with Mo imido alkylidene N-heterocyclic carbene catalysts
Royal Society of Chemistry eBooks · 2022
Maren Podewitz
Read original paper ↗ ·Deep learning metal complex properties with natural quantum graphs
Digital Discovery · 2023
Hannes Kneiding, Ruslan Yu. Lukin, Lucas Lang, Simen Sommerfelt Reine, Thomas Bondo Pedersen, Riccardo De Bin, David Balcells
Read original paper ↗ ·Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions
Digital Discovery · 2023
Oliver Tobias Schilter, Alain C. Vaucher, Philippe Schwaller, Teodoro Laino
Read original paper ↗ ·High-throughput computational workflow for ligand discovery in catalysis with the CSD
Catalysis Science & Technology · 2023
Marc A. S. Short, Clare A. Tovee, Charlotte E. Willans, Bao N. Nguyen
Read original paper ↗ ·Highly chemoselective ligands for Suzuki–Miyaura cross-coupling reaction based on virtual ligand-assisted screening
Organic & Biomolecular Chemistry · 2023
Wataru Matsuoka, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda
Read original paper ↗ ·Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models
Physical Chemistry Chemical Physics · 2023
Yael Cytter, Aditya Nandy, Chenru Duan, Heather J. Kulik
Read original paper ↗ ·