Topics in Catalysis
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
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Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling MethodsKetkaew, Rangsiman / Creazzo, Fabrizio / Luber, Sandra et al. | 2021
- 1
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Computational Catalysis: A Land of OpportunitiesEisenstein, O. / Shaik, S. et al. | 2022
- 6
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Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous CatalysisSteiner, Miguel / Reiher, Markus et al. | 2022
- 40
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Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on LiquidsCassone, Giuseppe / Sponer, Jiri / Saija, Franz et al. | 2021
- 59
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The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic SimulationMa, Sicong / Liu, Zhi-Pan et al. | 2021
- 69
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Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation ContextChizallet, Céline et al. | 2021
- 82
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Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional CatalystsArtús Suàrez, Lluís / Balcells, David / Nova, Ainara et al. | 2021
- 96
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On the Importance of Considering Multinuclear Metal Sites in Homogeneous Catalysis ModelingMatsuzawa, Akinobu / Harvey, Jeremy N. / Himo, Fahmi et al. | 2021
- 105
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Computational Study of Homogeneous Multimetallic Cooperative CatalysisSciortino, Giuseppe / Maseras, Feliu et al. | 2021
- 118
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Beyond Continuum Solvent Models in Computational Homogeneous CatalysisNorjmaa, Gantulga / Ujaque, Gregori / Lledós, Agustí et al. | 2021
- 141
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Role of Additives in Transition Metal Catalyzed C–H Bond Activation Reactions: A Computational PerspectiveGhosh, Supratim / Shilpa, Shilpa / Athira, C. et al. | 2021
- 165
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Modeling Catalysis in Allosteric Enzymes: Capturing Conformational ConsequencesKlem, Heidi / McCullagh, Martin / Paton, Robert S. et al. | 2021
- 187
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Recent Computational Insights into the Oxygen Activation by Copper-Dependent MetalloenzymesWang, Zhanfeng / Fang, Wenhan / Peng, Wei et al. | 2021
- 196
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Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup DiscoveryFoppa, Lucas / Ghiringhelli, Luca M. et al. | 2021
- 207
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Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup DiscoveryFoppa, Lucas / Ghiringhelli, Luca M. et al. | 2021
- 208
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Classifying Intermetallic Tetragonal Phase of All-d-Metal Heusler Alloys for Catalysis ApplicationsJin, Taewon / Jung, Yousung et al. | 2021
- 215
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Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen AdsorptionTsuji, Yuta / Yoshioka, Yuta / Hori, Mikiya et al. | 2021
- 228
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What Role Does the Electric Double Layer Play in Redox Reactions at Planar Electrostatically Charged Insulating Surfaces?Chamberlayne, Christian F. / Zare, Richard N. et al. | 2021
- 234
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In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on $ MoS_{2} $Xu, Liang / Xie, Miao / Yang, Hao et al. | 2022
- 242
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Activity Trends in the Propane Dehydrogenation Reaction Catalyzed by $ M^{III} $ Sites on an Amorphous $ SiO_{2} $ Model: A Theoretical PerspectivePraveen, C. S. / Comas-Vives, A. et al. | 2021
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Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic OrientationGudmundsson, Matthías / Ellingsson, Viktor / Skúlason, Egill et al. | 2021
- 262
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Superiority of the (100) Over the (111) Facets of the Nitrides for Hydrogen Evolution ReactionAbghoui, Younes et al. | 2021
- 270
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The Subsurface Diffusion of Hydrogen on Rutile $ TiO_{2} $ Surfaces: A Periodic DFT StudyWei, Baohuan / Calatayud, Monica et al. | 2021
- 281
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Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site DesignBehrens, Dominik M. / Hartke, Bernd et al. | 2021
- 289
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Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano PlotsDas, Shubhajit / Tobel, Bart De / Alonso, Mercedes et al. | 2021
- 296
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The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation CatalystsVennelakanti, Vyshnavi / Nandy, Aditya / Kulik, Heather J. et al. | 2021
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Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition StatesChen, Shusen / Nielson, Taylor / Zalit, Elayna et al. | 2021
- 325
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Mechanistic Study of Tungsten Bipyridyl Tetracarbonyl Electrocatalysts for $ CO_{2} $ Fixation: Exploring the Roles of Explicit Proton Sources and Substituent EffectsLi, Xiaohui / Panetier, Julien A. et al. | 2021
- 341
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Computational Investigations of the Reactivity of Metalloporphyrins for Ammonia OxidationBarona, Melissa / Johnson, Samantha I. / Mbea, Margareth et al. | 2022
- 354
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Re-Examination of Proline-Catalyzed Intermolecular Aldol Reactions: An Ab Initio Kinetic Modelling StudyYu, Li-Juan / Blyth, Mitchell T. / Coote, Michelle L. et al. | 2021
- 383
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The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalystsde Gracia Triviño, Juan Angel / Ahlquist, Mårten S. G. et al. | 2021
- 392
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Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond ActivationLi, Qiao-Zhi / Hara, Naofumi / Semba, Kazuhiko et al. | 2021
- 418
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Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic AminesKaledin, Alexey L. / Roque, Jose B. / Sarpong, Richmond et al. | 2021
- 433
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Effect of Lewis Acids on the Catalyst Activity for Alkene Metathesis, Z-/E- Selectivity and Stability of Tungsten Oxo AlkylidenesMerino, J. Haydée / Bernad, Jesús / Solans-Monfort, Xavier et al. | 2021
- 448
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Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate CatalystsReim, Immanuel / Occhipinti, Giovanni / Törnroos, Karl W. et al. | 2021
- 462
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Computational Investigations on the Transition-Metal-Catalyzed Cross-Coupling of Enynones with Diazo CompoundsLiu, Tiantian / Lv, Kang / Bao, Xiaoguang et al. | 2021
- 472
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Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O SubstratesYang, Tilong / Sheong, Fu Kit / Lin, Zhenyang et al. | 2021
- 481
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Cu(I)-Assisted Addition of Li- or Zn-Organometallics to Carbonyl Compounds: Learning from Analogies and Differences Between Intermediates and Transition StatesHalbert, Stéphanie / Gérard, Hélène et al. | 2022
- 493
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Mechanistic Insight into the O–O Bond Activation by Manganese Corrole ComplexesYu, Jiangfeng / Wang, Yaqing / Yang, Yang et al. | 2021
- 505
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Theoretical Studies of the Self Cleavage Pistol Ribozyme MechanismSerrano-Aparicio, Natalia / Świderek, Katarzyna / Tuñón, Iñaki et al. | 2021
- 517
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QM/MM Study of the Mechanism of the Noncanonical S-Cγ Bond Scission in S-Adenosylmethionine Catalyzed by the CmnDph2 Radical EnzymeZhou, Shuang / Wei, Wen-Jie / Liao, Rong-Zhen et al. | 2021
- 528
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Density Functional Theory Study into the Reaction Mechanism of Isonitrile Biosynthesis by the Nonheme Iron Enzyme ScoEAli, Hafiz Saqib / Ghafoor, Sidra / de Visser, Sam P. et al. | 2021
- 544
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Engineering of PKS Megaenzymes—A Promising Way to Biosynthesize High-Value Active MoleculesNeves, Rui P. P. / Ferreira, Pedro / Medina, Fabiola E. et al. | 2021