Computational Catalysis: A Land of Opportunities.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 1, doi. 10.1007/s11244-021-01555-5
- By:
- Publication type:
- Article
Works matching IS 10225528 AND DT 2022 AND VI 65 AND IP 1-4
Results: 43
1
2
Cu(I)-Assisted Addition of Li- or Zn-Organometallics to Carbonyl Compounds: Learning from Analogies and Differences Between Intermediates and Transition States.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 481, doi. 10.1007/s11244-021-01551-9
- By:
- Publication type:
- Article
3
In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS<sub>2</sub>.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 234, doi. 10.1007/s11244-021-01546-6
- By:
- Publication type:
- Article
4
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 6, doi. 10.1007/s11244-021-01543-9
- By:
- Publication type:
- Article
5
Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 82, doi. 10.1007/s11244-021-01542-w
- By:
- Publication type:
- Article
6
Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery.
- Published in:
- 2022
- By:
- Publication type:
- Correction Notice
7
Activity Trends in the Propane Dehydrogenation Reaction Catalyzed by M<sup>III</sup> Sites on an Amorphous SiO<sub>2</sub> Model: A Theoretical Perspective.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 242, doi. 10.1007/s11244-021-01535-9
- By:
- Publication type:
- Article
8
Effect of Lewis Acids on the Catalyst Activity for Alkene Metathesis, Z-/E- Selectivity and Stability of Tungsten Oxo Alkylidenes.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 433, doi. 10.1007/s11244-021-01534-w
- By:
- Publication type:
- Article
9
Mechanistic Study of Tungsten Bipyridyl Tetracarbonyl Electrocatalysts for CO<sub>2</sub> Fixation: Exploring the Roles of Explicit Proton Sources and Substituent Effects.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 325, doi. 10.1007/s11244-021-01529-7
- By:
- Publication type:
- Article
10
Role of Additives in Transition Metal Catalyzed C–H Bond Activation Reactions: A Computational Perspective.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 141, doi. 10.1007/s11244-021-01527-9
- By:
- Publication type:
- Article
11
Mechanistic Insight into the O–O Bond Activation by Manganese Corrole Complexes.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 493, doi. 10.1007/s11244-021-01525-x
- By:
- Publication type:
- Article
12
Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 165, doi. 10.1007/s11244-021-01521-1
- By:
- Publication type:
- Article
13
Beyond Continuum Solvent Models in Computational Homogeneous Catalysis.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 118, doi. 10.1007/s11244-021-01520-2
- By:
- Publication type:
- Article
14
The Subsurface Diffusion of Hydrogen on Rutile TiO<sub>2</sub> Surfaces: A Periodic DFT Study.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 270, doi. 10.1007/s11244-021-01518-w
- By:
- Publication type:
- Article
15
Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 1, doi. 10.1007/s11244-021-01516-y
- By:
- Publication type:
- Article
16
Classifying Intermetallic Tetragonal Phase of All-d-Metal Heusler Alloys for Catalysis Applications.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 208, doi. 10.1007/s11244-021-01515-z
- By:
- Publication type:
- Article
17
Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 215, doi. 10.1007/s11244-021-01512-2
- By:
- Publication type:
- Article
18
Computational Investigations of the Reactivity of Metalloporphyrins for Ammonia Oxidation.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 341, doi. 10.1007/s11244-021-01511-3
- By:
- Publication type:
- Article
19
On the Importance of Considering Multinuclear Metal Sites in Homogeneous Catalysis Modeling.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 96, doi. 10.1007/s11244-021-01507-z
- By:
- Publication type:
- Article
20
Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 312, doi. 10.1007/s11244-021-01506-0
- By:
- Publication type:
- Article
21
Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 196, doi. 10.1007/s11244-021-01502-4
- By:
- Publication type:
- Article
22
Re-Examination of Proline-Catalyzed Intermolecular Aldol Reactions: An Ab Initio Kinetic Modelling Study.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 354, doi. 10.1007/s11244-021-01501-5
- By:
- Publication type:
- Article
23
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 505, doi. 10.1007/s11244-021-01494-1
- By:
- Publication type:
- Article
24
Computational Study of Homogeneous Multimetallic Cooperative Catalysis.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 105, doi. 10.1007/s11244-021-01493-2
- By:
- Publication type:
- Article
25
The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 383, doi. 10.1007/s11244-021-01492-3
- By:
- Publication type:
- Article
26
Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond Activation.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 392, doi. 10.1007/s11244-021-01491-4
- By:
- Publication type:
- Article
27
Engineering of PKS Megaenzymes—A Promising Way to Biosynthesize High-Value Active Molecules.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 544, doi. 10.1007/s11244-021-01490-5
- By:
- Publication type:
- Article
28
Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 69, doi. 10.1007/s11244-021-01489-y
- By:
- Publication type:
- Article
29
Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 40, doi. 10.1007/s11244-021-01487-0
- By:
- Publication type:
- Article
30
Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design: From Abstract Catalyst Design Via Electric Field Optimization Back to the Real World.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 281, doi. 10.1007/s11244-021-01486-1
- By:
- Publication type:
- Article
31
Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic Orientation.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 252, doi. 10.1007/s11244-021-01485-2
- By:
- Publication type:
- Article
32
Computational Investigations on the Transition-Metal-Catalyzed Cross-Coupling of Enynones with Diazo Compounds.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 462, doi. 10.1007/s11244-021-01484-3
- By:
- Publication type:
- Article
33
The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 296, doi. 10.1007/s11244-021-01482-5
- By:
- Publication type:
- Article
34
Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O Substrates.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 472, doi. 10.1007/s11244-021-01481-6
- By:
- Publication type:
- Article
35
Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 289, doi. 10.1007/s11244-021-01480-7
- By:
- Publication type:
- Article
36
Superiority of the (100) Over the (111) Facets of the Nitrides for Hydrogen Evolution Reaction.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 262, doi. 10.1007/s11244-021-01474-5
- By:
- Publication type:
- Article
37
The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 59, doi. 10.1007/s11244-021-01473-6
- By:
- Publication type:
- Article
38
Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 448, doi. 10.1007/s11244-021-01468-3
- By:
- Publication type:
- Article
39
Density Functional Theory Study into the Reaction Mechanism of Isonitrile Biosynthesis by the Nonheme Iron Enzyme ScoE.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 528, doi. 10.1007/s11244-021-01460-x
- By:
- Publication type:
- Article
40
Recent Computational Insights into the Oxygen Activation by Copper-Dependent Metalloenzymes.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 187, doi. 10.1007/s11244-021-01444-x
- By:
- Publication type:
- Article
41
Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 418, doi. 10.1007/s11244-021-01443-y
- By:
- Publication type:
- Article
42
QM/MM Study of the Mechanism of the Noncanonical S-Cγ Bond Scission in S-Adenosylmethionine Catalyzed by the CmnDph2 Radical Enzyme.
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 517, doi. 10.1007/s11244-021-01420-5
- By:
- Publication type:
- Article
43
What Role Does the Electric Double Layer Play in Redox Reactions at Planar Electrostatically Charged Insulating Surfaces?
- Published in:
- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 228, doi. 10.1007/s11244-021-01418-z
- By:
- Publication type:
- Article