Editorial
Published on 22 Oct 2019
Editorial: Challenges in Computational Enzymology
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00690
- 2,947 views
- 4 citations
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496 articles
Original Research
Published on 27 Sep 2019
A Global Optimizer for Nanoclusters
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00644
- 8,982 views
- 43 citations
Original Research
Published on 18 Sep 2019
Novel Tautomerisation Mechanisms of the Biologically Important Conformers of the Reverse Löwdin, Hoogsteen, and Reverse Hoogsteen G*·C* DNA Base Pairs via Proton Transfer: A Quantum-Mechanical Survey
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00597
- 3,362 views
- 17 citations
Original Research
Published on 13 Sep 2019
Computational Prediction of Ammonia-Borane Dehydrocoupling and Transfer Hydrogenation of Ketones and Imines Catalyzed by SCS Nickel Pincer Complexes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00627
- 2,982 views
- 10 citations
![Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction](https://www.frontiersin.org/files/myhome article library/468925/468925_Thumb_400.jpg)
Original Research
Published on 12 Sep 2019
Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00624
- 20,545 views
- 33 citations
Original Research
Published on 10 Sep 2019
Mechanistic Studies of CO2 Cycloaddition Reaction Catalyzed by Amine-Functionalized Ionic Liquids
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00615
- 7,116 views
- 25 citations
Original Research
Published on 06 Sep 2019
Chemoselectivity in Gold(I)-Catalyzed Propargyl Ester Reactions: Insights From DFT Calculations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00609
- 3,028 views
- 4 citations
Original Research
Published on 03 Sep 2019
Establishing Predictive Models for Solvatochromic Parameters of Ionic Liquids
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00605
- 3,463 views
- 11 citations
Original Research
Published on 03 Sep 2019
Mechanistic Features in Al(I)-Mediated Oxidative Addition of Aryl C–F Bonds: Insights From Density Functional Theory Calculations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00596
- 3,100 views
- 12 citations
Original Research
Published on 27 Aug 2019
Extremely Large Non-equilibrium Tunnel Magnetoresistance Ratio in CoRhMnGe Based Magnetic Tunnel Junction by Interface Modification
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00550
- 2,759 views
- 18 citations
Original Research
Published on 23 Aug 2019
Catalyst-Dependent Chemoselectivity in the Dirhodium-Catalyzed Cyclization Reactions Between Enodiazoacetamide and Nitrosoarene: A Theoretical Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00586
- 3,105 views
- 7 citations
Review
Published on 21 Aug 2019
The Role of Proton Transfer on Mutations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00536
- 21,433 views
- 52 citations
Original Research
Published on 20 Aug 2019
Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00556
- 85,100 views
- 32 citations
Original Research
Published on 19 Aug 2019
Oenin/Syringic Acid Copigmentation: Insights From a Theoretical Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00579
- 4,233 views
- 17 citations
Original Research
Published on 16 Aug 2019
The Structure of Adamantane Clusters: Atomistic vs. Coarse-Grained Predictions From Global Optimization
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00573
- 4,124 views
- 4 citations
Original Research
Published on 14 Aug 2019
Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00576
- 3,399 views
- 7 citations