Original Research
Published on 26 Aug 2020
Weyl Fermions in VI3 Monolayer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00722
- 3,597 views
- 11 citations
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502 articles
Original Research
Published on 25 Aug 2020
Molecular Dynamics Revealing a Detour-Forward Release Mechanism of Tacrine: Implication for the Specific Binding Characteristics in Butyrylcholinesterase
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00730
- 3,529 views
- 10 citations
Original Research
Published on 20 Aug 2020
Theoretical Study on the Structural-Function Relationship of Manganese(III)-Iodosylarene Adducts
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00744
- 2,719 views
- 9 citations
Original Research
Published on 14 Aug 2020
The Tetragonal Monoxide of Platinum: A New Platform for Investigating Nodal-Line and Nodal-Point Semimetallic Behavior
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00704
- 2,497 views
- 7 citations
Original Research
Published on 07 Aug 2020
A Ti-MOF Decorated With a Pt Nanoparticle Cocatalyst for Efficient Photocatalytic H2 Evolution: A Theoretical Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00660
- 5,764 views
- 10 citations
Original Research
Published on 28 Jul 2020
Deducing the Conformational Properties of a Tyrosine Kinase Inhibitor in Solution by Optical Spectroscopy and Computational Chemistry
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00596
- 3,037 views
- 4 citations
Original Research
Published on 21 Jul 2020
Noble Gas Binding Ability of an Au(I) Cation Stabilized by a Frustrated Lewis Pair: A DFT Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00616
- 2,635 views
- 6 citations
Original Research
Published on 17 Jul 2020
Computational Insights Into the Electronic Structure and Magnetic Properties of Rhombohedral Type Half-Metal GdMnO3 With Multiple Dirac-Like Band Crossings
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00558
- 2,303 views
- 2 citations
Original Research
Published on 10 Jul 2020
Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00526
- 3,437 views
- 10 citations
Original Research
Published on 03 Jul 2020
Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00566
- 2,929 views
- 9 citations
Original Research
Published on 19 Jun 2020
Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00440
- 2,570 views
- 2 citations
Original Research
Published on 07 May 2020
Hybrid Molecular Dynamics for Elucidating Cooperativity Between Halogen Bond and Water Molecules During the Interaction of p53-Y220C and the PhiKan5196 Complex
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00344
- 3,391 views
- 4 citations
Original Research
Published on 06 May 2020
Covalent and Non-covalent Noble Gas Bonding Interactions in XeFn Derivatives (n = 2–6): A Combined Theoretical and ICSD Analysis
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00395
- 6,096 views
- 26 citations
Original Research
Published on 29 Apr 2020
An Innovative Sequence-to-Structure-Based Approach to Drug Resistance Interpretation and Prediction: The Use of Molecular Interaction Fields to Detect HIV-1 Protease Binding-Site Dissimilarities
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00243
- 4,311 views
- 5 citations
Original Research
Published on 28 Apr 2020
The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00338
- 4,047 views
- 6 citations
Original Research
Published on 21 Apr 2020
High-Throughput Docking Using Quantum Mechanical Scoring
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00246
- 12,200 views
- 39 citations