Volume 65, Issue 1-4

Search all Topics in Catalysis articles

February 2022

Computational Catalysis: A Land of Opportunities. Editors: Odile Eisenstein . Sason Shaik

Issue Editors:

Odile Eisenstein,
Sason Shaik

43 articles in this issue

Computational Catalysis: A Land of Opportunities
O. Eisenstein
S. Shaik
Preface 24 January 2022 Pages: 1 - 5
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis
Miguel Steiner
Markus Reiher
Original Paper Open access 13 January 2022 Pages: 6 - 39
Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids
Giuseppe Cassone
Jiri Sponer
Franz Saija
Original Paper 06 August 2021 Pages: 40 - 58
The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation
Sicong Ma
Zhi-Pan Liu
Original Paper 13 July 2021 Pages: 59 - 68
Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context
Céline Chizallet
Original Paper 11 August 2021 Pages: 69 - 81
Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts
Lluís Artús Suàrez
David Balcells
Ainara Nova
Original Paper Open access 14 December 2021 Pages: 82 - 95
On the Importance of Considering Multinuclear Metal Sites in Homogeneous Catalysis Modeling
Akinobu Matsuzawa
Jeremy N. Harvey
Fahmi Himo
Original Paper Open access 14 September 2021 Pages: 96 - 104
Computational Study of Homogeneous Multimetallic Cooperative Catalysis
Giuseppe Sciortino
Feliu Maseras
Original Paper 21 August 2021 Pages: 105 - 117
Beyond Continuum Solvent Models in Computational Homogeneous Catalysis
Gantulga Norjmaa
Gregori Ujaque
Agustí Lledós
Original Paper Open access 16 November 2021 Pages: 118 - 140
Role of Additives in Transition Metal Catalyzed C–H Bond Activation Reactions: A Computational Perspective
Supratim Ghosh
Shilpa Shilpa
Raghavan B. Sunoj
Original Paper 15 November 2021 Pages: 141 - 164
Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences
Heidi Klem
Martin McCullagh
Robert S. Paton
Original Paper 09 November 2021 Pages: 165 - 186
Recent Computational Insights into the Oxygen Activation by Copper-Dependent Metalloenzymes
Zhanfeng Wang
Wenhan Fang
Binju Wang
Original Paper 10 May 2021 Pages: 187 - 195
Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
Lucas Foppa
Luca M. Ghiringhelli
Original Paper Open access 02 September 2021 Pages: 196 - 206
Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
Lucas Foppa
Luca M. Ghiringhelli
Correction 05 December 2021 Pages: 207 - 207
Classifying Intermetallic Tetragonal Phase of All-d-Metal Heusler Alloys for Catalysis Applications
Taewon Jin
Yousung Jung
Original Paper 28 October 2021 Pages: 208 - 214
Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption
Yuta Tsuji
Yuta Yoshioka
Kazunari Yoshizawa
Original Paper 01 October 2021 Pages: 215 - 227
What Role Does the Electric Double Layer Play in Redox Reactions at Planar Electrostatically Charged Insulating Surfaces?
Christian F. Chamberlayne
Richard N. Zare
Original Paper 23 March 2021 Pages: 228 - 233
In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS₂
Liang Xu
Miao Xie
William A. Goddard III
Original Paper 08 January 2022 Pages: 234 - 241
Activity Trends in the Propane Dehydrogenation Reaction Catalyzed by M^III Sites on an Amorphous SiO₂ Model: A Theoretical Perspective
C. S. Praveen
A. Comas-Vives
Original Paper Open access 30 November 2021 Pages: 242 - 251
Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic Orientation
Matthías Gudmundsson
Viktor Ellingsson
Younes Abghoui
Original Paper 06 August 2021 Pages: 252 - 261
Superiority of the (100) Over the (111) Facets of the Nitrides for Hydrogen Evolution Reaction
Younes Abghoui
Original Paper 16 July 2021 Pages: 262 - 269
The Subsurface Diffusion of Hydrogen on Rutile TiO₂ Surfaces: A Periodic DFT Study
Baohuan Wei
Monica Calatayud
Original Paper 28 October 2021 Pages: 270 - 280
Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design
Dominik M. Behrens
Bernd Hartke
Original Paper Open access 04 August 2021 Pages: 281 - 288
Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots
Shubhajit Das
Bart De Tobel
Clémence Corminboeuf
Original Paper Open access 25 August 2021 Pages: 289 - 295
The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts
Vyshnavi Vennelakanti
Aditya Nandy
Heather J. Kulik
Original Paper 24 July 2021 Pages: 296 - 311
Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States
Shusen Chen
Taylor Nielson
Daniel H. Ess
Original Paper 12 September 2021 Pages: 312 - 324
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
Original Paper 16 November 2021 Pages: 325 - 340
Computational Investigations of the Reactivity of Metalloporphyrins for Ammonia Oxidation
Melissa Barona
Samantha I. Johnson
Simone Raugei
Original Paper 24 January 2022 Pages: 341 - 353
Re-Examination of Proline-Catalyzed Intermolecular Aldol Reactions: An Ab Initio Kinetic Modelling Study
Li-Juan Yu
Mitchell T. Blyth
Michelle L. Coote
Original Paper 25 August 2021 Pages: 354 - 365
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
Original Paper Open access 23 October 2021 Pages: 1 - 17
The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts
Juan Angel de Gracia Triviño
Mårten S. G. Ahlquist
Original Paper Open access 19 August 2021 Pages: 383 - 391
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
Shigeyoshi Sakaki
Original Paper 08 September 2021 Pages: 392 - 417
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
Djamaladdin G. Musaev
OriginalPaper 12 May 2021 Pages: 418 - 432
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
Original Paper Open access 27 November 2021 Pages: 433 - 447
Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts
Immanuel Reim
Giovanni Occhipinti
Vidar R. Jensen
Original Paper Open access 05 August 2021 Pages: 448 - 461
Computational Investigations on the Transition-Metal-Catalyzed Cross-Coupling of Enynones with Diazo Compounds
Tiantian Liu
Kang Lv
Xiaoguang Bao
Original Paper 29 July 2021 Pages: 462 - 471
Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O Substrates
Tilong Yang
Fu Kit Sheong
Zhenyang Lin
Original Paper 21 July 2021 Pages: 472 - 480
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
Original Paper 06 January 2022 Pages: 481 - 492
Mechanistic Insight into the O–O Bond Activation by Manganese Corrole Complexes
Jiangfeng Yu
Yaqing Wang
Wenzhen Lai
Original Paper 03 November 2021 Pages: 493 - 504
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism
Natalia Serrano-Aparicio
Katarzyna Świderek
Joan Bertran
OriginalPaper Open access 25 August 2021 Pages: 505 - 516
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
Original Paper 15 March 2021 Pages: 517 - 527
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
Original Paper Open access 16 June 2021 Pages: 528 - 543
Engineering of PKS Megaenzymes—A Promising Way to Biosynthesize High-Value Active Molecules
Rui P. P. Neves
Pedro Ferreira
Maria J. Ramos
Original Paper 04 September 2021 Pages: 544 - 562

Volume 65, Issue 1-4

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