Review
Published on 26 Nov 2019
Deep Learning for Deep Chemistry: Optimizing the Prediction of Chemical Patterns
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00809
- 63,697 views
- 129 citations
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468 articles
Articles
Original Research
Published on 25 Nov 2019
Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00779
- 7,050 views
- 21 citations
Original Research
Published on 05 Nov 2019
A New Genetic Algorithm Approach Applied to Atomic and Molecular Cluster Studies
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00707
- 14,758 views
- 22 citations
Original Research
Published on 23 Oct 2019
Double Proton Transfer in the Dimer of Formic Acid: An Efficient Quantum Mechanical Scheme
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00676
- 3,663 views
- 14 citations
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
- 2,771 views
- 3 citations
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
- 8,350 views
- 39 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
- 2,888 views
- 16 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
- 2,637 views
- 9 citations
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
![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)
Frontiers in Chemistry
doi 10.3389/fchem.2019.00624
- 19,128 views
- 29 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
- 6,282 views
- 23 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
- 2,671 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
- 3,134 views
- 10 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
- 2,790 views
- 11 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
- 2,526 views
- 17 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
- 2,723 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
- 20,078 views
- 48 citations