Papers matching “computational chemistry” 155
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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs2021 The Journal of Chemical Physics article Decision Sciences Scientific Computing and Data Management Open access
Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor Barnes, +42 more
52citations -
MiMiC: Multiscale Modeling in Computational Chemistry2020 Frontiers in Molecular Biosciences article Engineering Nanopore and Nanochannel Transport Studies Open access
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, +1 more
10citations -
Cationic Zinc Hydride Catalyzed Carbon Dioxide Reduction to Formate: Deciphering Elementary Reactions, Isolation of Intermediates, and Computational Investigations2021 Chemistry - A European Journal article Chemical Engineering Carbon dioxide utilization in catalysis
Raju Chambenahalli, R. M. Bhargav, Karl N. McCabe, Alex P. Andrews, Florian Ritter, Jun Okuda, +2 more
38citations -
Application of the Closure Principle Computational Approach Test to Assess Ecotoxicological Field Studies: Comparative Analysis Using Earthworm Field Test Abundance Data2021 Environmental Toxicology and Chemistry article Environmental Science Environmental Toxicology and Ecotoxicology Open access
Benjamin Daniels, Martina Roß‐Nickoll, Stephan Jänsch, Silvia Pieper, Jörg Römbke, Björn Scholz‐Starke, +1 more
5citations -
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies
Wassja A. Kopp, Can Huang, Yuqing Zhao, Peiyang Yu, Felix Schmalz, Lukas Krep, +1 more
11citations -
Distributed Economic Nonlinear Model Predictive Control for Flexible Electrified Biodiesel Production─Part II: Sequential and Iterative Architectures with Computational Delay Compensation2024 Industrial & Engineering Chemistry Research article Engineering Advanced Control Systems Optimization
Mohammad El Wajeh, Marcel Granderath, Alexander Mitsos, Adel Mhamdi
2citations -
Combining Experimental and Computational Tools to Unravel Copper‐Based Metallodrug Interactions With Proteins2025 Bioinorganic Chemistry and Applications article Materials Science Corrosion Behavior and Inhibition Open access
Quim Peña, Iker Zapirain-Gysling, Ariane Jalila Simaan, Mercè Capdevila, Olga Iranzo, Òscar Palacios, +2 more
1citations -
Protein Engineering by Efficient Sequence Space Exploration Through Combination of Directed Evolution and Computational Design Methodologies2021 Protein Engineering other Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization
Subrata Pramanik, Francisca Contreras, Mehdi D. Davari, Ulrich Schwaneberg
13citations