Ausgabe 1-4/2022
Computational Catalysis: A Land of Opportunities. Editors: Odile Eisenstein . Sason Shaik
Inhalt (43 Artikel)
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis
Miguel Steiner, Markus Reiher
Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids
Giuseppe Cassone, Jiri Sponer, Franz Saija
The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation
Sicong Ma, Zhi-Pan Liu
Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context
Céline Chizallet
Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts
Lluís Artús Suàrez, David Balcells, Ainara Nova
On the Importance of Considering Multinuclear Metal Sites in Homogeneous Catalysis Modeling
Akinobu Matsuzawa, Jeremy N. Harvey, Fahmi Himo
Computational Study of Homogeneous Multimetallic Cooperative Catalysis
Giuseppe Sciortino, Feliu Maseras
Beyond Continuum Solvent Models in Computational Homogeneous Catalysis
Gantulga Norjmaa, Gregori Ujaque, Agustí Lledós
Role of Additives in Transition Metal Catalyzed C–H Bond Activation Reactions: A Computational Perspective
Supratim Ghosh, Shilpa Shilpa, C. Athira, Raghavan B. Sunoj
Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences
Heidi Klem, Martin McCullagh, Robert S. Paton
Recent Computational Insights into the Oxygen Activation by Copper-Dependent Metalloenzymes
Zhanfeng Wang, Wenhan Fang, Wei Peng, Peng Wu, Binju Wang
Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
Lucas Foppa, Luca M. Ghiringhelli
Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
Lucas Foppa, Luca M. Ghiringhelli
Classifying Intermetallic Tetragonal Phase of All-d-Metal Heusler Alloys for Catalysis Applications
Taewon Jin, Yousung Jung
Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption
Yuta Tsuji, Yuta Yoshioka, Mikiya Hori, Kazunari Yoshizawa
What Role Does the Electric Double Layer Play in Redox Reactions at Planar Electrostatically Charged Insulating Surfaces?
Christian F. Chamberlayne, Richard N. Zare
In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2
Liang Xu, Miao Xie, Hao Yang, Peiping Yu, Bingyun Ma, Tao Cheng, William A. Goddard III
Activity Trends in the Propane Dehydrogenation Reaction Catalyzed by MIII Sites on an Amorphous SiO2 Model: A Theoretical Perspective
C. S. Praveen, A. Comas-Vives
Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic Orientation
Matthías Gudmundsson, Viktor Ellingsson, Egill Skúlason, Younes Abghoui
Superiority of the (100) Over the (111) Facets of the Nitrides for Hydrogen Evolution Reaction
Younes Abghoui
The Subsurface Diffusion of Hydrogen on Rutile TiO2 Surfaces: A Periodic DFT Study
Baohuan Wei, Monica Calatayud
Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design
Dominik M. Behrens, Bernd Hartke
Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots
Shubhajit Das, Bart De Tobel, Mercedes Alonso, Clémence Corminboeuf
The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts
Vyshnavi Vennelakanti, Aditya Nandy, Heather J. Kulik
Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States
Shusen Chen, Taylor Nielson, Elayna Zalit, Bastian Bjerkem Skjelstad, Braden Borough, William J. Hirschi, Spencer Yu, David Balcells, Daniel H. Ess
Mechanistic Study of Tungsten Bipyridyl Tetracarbonyl Electrocatalysts for CO2 Fixation: Exploring the Roles of Explicit Proton Sources and Substituent Effects
Xiaohui Li, Julien A. Panetier
Computational Investigations of the Reactivity of Metalloporphyrins for Ammonia Oxidation
Melissa Barona, Samantha I. Johnson, Margareth Mbea, R. Morris Bullock, Simone Raugei
Re-Examination of Proline-Catalyzed Intermolecular Aldol Reactions: An Ab Initio Kinetic Modelling Study
Li-Juan Yu, Mitchell T. Blyth, Michelle L. Coote
Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods
Rangsiman Ketkaew, Fabrizio Creazzo, Sandra Luber
The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts
Juan Angel de Gracia Triviño, Mårten S. G. Ahlquist
Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond Activation
Qiao-Zhi Li, Naofumi Hara, Kazuhiko Semba, Yoshiaki Nakao, Shigeyoshi Sakaki
Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines
Alexey L. Kaledin, Jose B. Roque, Richmond Sarpong, Djamaladdin G. Musaev
Effect of Lewis Acids on the Catalyst Activity for Alkene Metathesis, Z-/E- Selectivity and Stability of Tungsten Oxo Alkylidenes
J. Haydée Merino, Jesús Bernad, Xavier Solans-Monfort
Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts
Immanuel Reim, Giovanni Occhipinti, Karl W. Törnroos, Deryn E. Fogg, Vidar R. Jensen
Computational Investigations on the Transition-Metal-Catalyzed Cross-Coupling of Enynones with Diazo Compounds
Tiantian Liu, Kang Lv, Xiaoguang Bao
Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O Substrates
Tilong Yang, Fu Kit Sheong, Zhenyang Lin
Cu(I)-Assisted Addition of Li- or Zn-Organometallics to Carbonyl Compounds: Learning from Analogies and Differences Between Intermediates and Transition States
Stéphanie Halbert, Hélène Gérard
Mechanistic Insight into the O–O Bond Activation by Manganese Corrole Complexes
Jiangfeng Yu, Yaqing Wang, Yang Yang, Wenzhen Lai
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism
Natalia Serrano-Aparicio, Katarzyna Świderek, Iñaki Tuñón, Vicent Moliner, Joan Bertran
QM/MM Study of the Mechanism of the Noncanonical S-Cγ Bond Scission in S-Adenosylmethionine Catalyzed by the CmnDph2 Radical Enzyme
Shuang Zhou, Wen-Jie Wei, Rong-Zhen Liao
Density Functional Theory Study into the Reaction Mechanism of Isonitrile Biosynthesis by the Nonheme Iron Enzyme ScoE
Hafiz Saqib Ali, Sidra Ghafoor, Sam P. de Visser
Engineering of PKS Megaenzymes—A Promising Way to Biosynthesize High-Value Active Molecules
Rui P. P. Neves, Pedro Ferreira, Fabiola E. Medina, Pedro Paiva, João P. M. Sousa, Matilde F. Viegas, Pedro A. Fernandes, Maria J. Ramos