| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids
|
Cassone, Giuseppe
|
|
|
65 |
1-4 |
p. 40-58
|
artikel
|
| 2 |
Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context
|
Chizallet, Céline
|
|
|
65 |
1-4 |
p. 69-81
|
artikel
|
| 3 |
Activity Trends in the Propane Dehydrogenation Reaction Catalyzed by MIII Sites on an Amorphous SiO2 Model: A Theoretical Perspective
|
Praveen, C. S.
|
|
|
65 |
1-4 |
p. 242-251
|
artikel
|
| 4 |
Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States
|
Chen, Shusen
|
|
|
65 |
1-4 |
p. 312-324
|
artikel
|
| 5 |
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis
|
Steiner, Miguel
|
|
|
65 |
1-4 |
p. 6-39
|
artikel
|
| 6 |
Beyond Continuum Solvent Models in Computational Homogeneous Catalysis
|
Norjmaa, Gantulga
|
|
|
65 |
1-4 |
p. 118-140
|
artikel
|
| 7 |
Classifying Intermetallic Tetragonal Phase of All-d-Metal Heusler Alloys for Catalysis Applications
|
Jin, Taewon
|
|
|
65 |
1-4 |
p. 208-214
|
artikel
|
| 8 |
Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods
|
Ketkaew, Rangsiman
|
|
|
65 |
1-4 |
p. 1-17
|
artikel
|
| 9 |
Computational Catalysis: A Land of Opportunities
|
Eisenstein, O.
|
|
|
65 |
1-4 |
p. 1-5
|
artikel
|
| 10 |
Computational Investigations of the Reactivity of Metalloporphyrins for Ammonia Oxidation
|
Barona, Melissa
|
|
|
65 |
1-4 |
p. 341-353
|
artikel
|
| 11 |
Computational Investigations on the Transition-Metal-Catalyzed Cross-Coupling of Enynones with Diazo Compounds
|
Liu, Tiantian
|
|
|
65 |
1-4 |
p. 462-471
|
artikel
|
| 12 |
Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts
|
Artús Suàrez, Lluís
|
|
|
65 |
1-4 |
p. 82-95
|
artikel
|
| 13 |
Computational Study of Homogeneous Multimetallic Cooperative Catalysis
|
Sciortino, Giuseppe
|
|
|
65 |
1-4 |
p. 105-117
|
artikel
|
| 14 |
Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines
|
Kaledin, Alexey L.
|
|
|
65 |
1-4 |
p. 418-432
|
artikel
|
| 15 |
Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
|
Foppa, Lucas
|
|
|
65 |
1-4 |
p. 207
|
artikel
|
| 16 |
Cu(I)-Assisted Addition of Li- or Zn-Organometallics to Carbonyl Compounds: Learning from Analogies and Differences Between Intermediates and Transition States
|
Halbert, Stéphanie
|
|
|
65 |
1-4 |
p. 481-492
|
artikel
|
| 17 |
Density Functional Theory Study into the Reaction Mechanism of Isonitrile Biosynthesis by the Nonheme Iron Enzyme ScoE
|
Ali, Hafiz Saqib
|
|
|
65 |
1-4 |
p. 528-543
|
artikel
|
| 18 |
Effect of Lewis Acids on the Catalyst Activity for Alkene Metathesis, Z-/E- Selectivity and Stability of Tungsten Oxo Alkylidenes
|
Merino, J. Haydée
|
|
|
65 |
1-4 |
p. 433-447
|
artikel
|
| 19 |
Engineering of PKS Megaenzymes—A Promising Way to Biosynthesize High-Value Active Molecules
|
Neves, Rui P. P.
|
|
|
65 |
1-4 |
p. 544-562
|
artikel
|
| 20 |
Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption
|
Tsuji, Yuta
|
|
|
65 |
1-4 |
p. 215-227
|
artikel
|
| 21 |
Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design
|
Behrens, Dominik M.
|
|
|
65 |
1-4 |
p. 281-288
|
artikel
|
| 22 |
Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
|
Foppa, Lucas
|
|
|
65 |
1-4 |
p. 196-206
|
artikel
|
| 23 |
In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2
|
Xu, Liang
|
|
|
65 |
1-4 |
p. 234-241
|
artikel
|
| 24 |
Mechanistic Insight into the O–O Bond Activation by Manganese Corrole Complexes
|
Yu, Jiangfeng
|
|
|
65 |
1-4 |
p. 493-504
|
artikel
|
| 25 |
Mechanistic Study of Tungsten Bipyridyl Tetracarbonyl Electrocatalysts for CO2 Fixation: Exploring the Roles of Explicit Proton Sources and Substituent Effects
|
Li, Xiaohui
|
|
|
65 |
1-4 |
p. 325-340
|
artikel
|
| 26 |
Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences
|
Klem, Heidi
|
|
|
65 |
1-4 |
p. 165-186
|
artikel
|
| 27 |
On the Importance of Considering Multinuclear Metal Sites in Homogeneous Catalysis Modeling
|
Matsuzawa, Akinobu
|
|
|
65 |
1-4 |
p. 96-104
|
artikel
|
| 28 |
Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic Orientation
|
Gudmundsson, Matthías
|
|
|
65 |
1-4 |
p. 252-261
|
artikel
|
| 29 |
QM/MM Study of the Mechanism of the Noncanonical S-Cγ Bond Scission in S-Adenosylmethionine Catalyzed by the CmnDph2 Radical Enzyme
|
Zhou, Shuang
|
|
|
65 |
1-4 |
p. 517-527
|
artikel
|
| 30 |
Recent Computational Insights into the Oxygen Activation by Copper-Dependent Metalloenzymes
|
Wang, Zhanfeng
|
|
|
65 |
1-4 |
p. 187-195
|
artikel
|
| 31 |
Re-Examination of Proline-Catalyzed Intermolecular Aldol Reactions: An Ab Initio Kinetic Modelling Study
|
Yu, Li-Juan
|
|
|
65 |
1-4 |
p. 354-365
|
artikel
|
| 32 |
Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond Activation
|
Li, Qiao-Zhi
|
|
|
65 |
1-4 |
p. 392-417
|
artikel
|
| 33 |
Role of Additives in Transition Metal Catalyzed C–H Bond Activation Reactions: A Computational Perspective
|
Ghosh, Supratim
|
|
|
65 |
1-4 |
p. 141-164
|
artikel
|
| 34 |
Superiority of the (100) Over the (111) Facets of the Nitrides for Hydrogen Evolution Reaction
|
Abghoui, Younes
|
|
|
65 |
1-4 |
p. 262-269
|
artikel
|
| 35 |
The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts
|
Vennelakanti, Vyshnavi
|
|
|
65 |
1-4 |
p. 296-311
|
artikel
|
| 36 |
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism
|
Serrano-Aparicio, Natalia
|
|
|
65 |
1-4 |
p. 505-516
|
artikel
|
| 37 |
The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts
|
de Gracia Triviño, Juan Angel
|
|
|
65 |
1-4 |
p. 383-391
|
artikel
|
| 38 |
The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation
|
Ma, Sicong
|
|
|
65 |
1-4 |
p. 59-68
|
artikel
|
| 39 |
The Subsurface Diffusion of Hydrogen on Rutile TiO2 Surfaces: A Periodic DFT Study
|
Wei, Baohuan
|
|
|
65 |
1-4 |
p. 270-280
|
artikel
|
| 40 |
Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts
|
Reim, Immanuel
|
|
|
65 |
1-4 |
p. 448-461
|
artikel
|
| 41 |
Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots
|
Das, Shubhajit
|
|
|
65 |
1-4 |
p. 289-295
|
artikel
|
| 42 |
Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O Substrates
|
Yang, Tilong
|
|
|
65 |
1-4 |
p. 472-480
|
artikel
|
| 43 |
What Role Does the Electric Double Layer Play in Redox Reactions at Planar Electrostatically Charged Insulating Surfaces?
|
Chamberlayne, Christian F.
|
|
|
65 |
1-4 |
p. 228-233
|
artikel
|
Tijdschrift beschrijving