Papers matching “computational chemistry” 306
Not finding it? Sign in to also search OpenAlex live.
-
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry2023 The Journal of Physical Chemistry A article Chemistry Advanced Physical and Chemical Molecular Interactions
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 -
Electrooxidation of C4 Polyols on Platinum Single-Crystals: A Computational and Electrochemical Study2020 The Journal of Physical Chemistry C article Energy Electrocatalysts for Energy Conversion Open access
Gabriela Soffiati, José L. Bott‐Neto, Victor Y. Yukuhiro, Cléo T. G. V. M. T. Pires, Carlos C. Lima, Cinthia R. Zanata, +4 more
18citations -
Combining Experimental and Computational Tools to Unravel Copper‐Based Metallodrug Interactions With Proteins2025 Bioinorganic Chemistry and Applications article Biochemistry, Genetics and Molecular Biology Protein Interaction Studies and Fluorescence Analysis 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 -
Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration2025 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Andrius Bernatavicius, Antonius P. A. Janssen, Mike Preuß, Gerard J. P. van Westen, Djork-Arné Clevert
0citations -
Simulating the circumstellar H2CO and CH3OH chemistry of young stellar objects using a spherical physical-chemical model2020 Astronomy and Astrophysics article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Guido Fuchs, Daniel Witsch, Doris Herberth, Marie Kempkes, B. Stanclik, J. Chantzos, +3 more
3citations -
Chemistry and IR emission of acetylene in planet-forming regions of T Tauri disks2026 Astronomy and Astrophysics article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Pacôme Esteve, Benoît Tabone, E. Habart, Ewine F. van Dishoeck, Marissa Vlasblom, I. Kamp, +2 more
2citations -
Polycyclic Aromatic Hydrocarbons (PAHs) in Interstellar Ices: A Computational Study into How the Ice Matrix Influences the Ionic State of PAH Photoproducts2022 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Stephanie ten Brinck, Celine Nieuwland, Richard M. P. Veenboer, H. Linnartz, F. Matthias Bickelhaupt, Célia Fonseca Guerra
17citations -
Thermochemical unification of molecular descriptors to predict radical hydrogen abstraction with low computational cost2020 Physical Chemistry Chemical Physics article Chemistry Free Radicals and Antioxidants Open access
Tom M. Nolte, Thomas Nauser, Lorenz Gubler, A. Jan Hendriks, Willie J.G.M. Peijnenburg
9citations -
Supplementary computational data for the article: "Light-driven Reversible Ring Contraction and Expansion to Modulate Strain, Conformation, and Reactivity"0citations
-
Supplementary computational data for the article: "Light-driven Reversible Ring Contraction and Expansion to Modulate Strain, Conformation, and Reactivity"0citations
-
Benchmarking Adaptive Quantum Circuit Optimization Algorithms for Quantum Chemistry2023 IEEE International Conference on Quantum Computing and Engineering (QCE) conference-paper Computer Science Quantum Computing Algorithms and Architecture
Waheeda Saib, Xavier Bonet-Monroig, Vedran Dunjko, Ivano Tavernelli, Thomas Bäck, Hao Wang
1citations