Review
Published on 03 Dec 2020
First-Principles Atomistic Thermodynamics and Configurational Entropy
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00757
- 23,302 views
- 60 citations
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518 articles
articles
Original Research
Published on 26 Nov 2020
Crystal Structure Prediction of Binary Alloys via Deep Potential
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.589795
- 8,483 views
- 34 citations
Original Research
Published on 26 Nov 2020
Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.589910
- 5,527 views
- 8 citations
Original Research
Published on 19 Nov 2020
Hexagonal Zr3X (X = Al, Ga, In) Metals: High Dynamic Stability, Nodal Loop, and Perfect Nodal Surface States
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.608398
- 3,110 views
- 3 citations
Original Research
Published on 10 Nov 2020
Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.589992
- 3,532 views
- 7 citations
Original Research
Published on 05 Nov 2020
TAO-DFT-Based Ab Initio Molecular Dynamics
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.589432
- 7,047 views
- 11 citations
Mini Review
Published on 05 Nov 2020
Noble Gases in Solid Compounds Show a Rich Display of Chemistry With Enough Pressure
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.570492
- 14,035 views
- 19 citations
Original Research
Published on 05 Nov 2020
Realization of Opened and Closed Nodal Lines and Four- and Three-fold Degenerate Nodal Points in XPt (X = Sc, Y, La) Intermetallic Compound: A Computational Modeling Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.609118
- 3,140 views
- 2 citations
Original Research
Published on 23 Oct 2020
Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.584203
- 6,359 views
- 79 citations
Perspective
Published on 08 Oct 2020
Rapid in silico Design of Potential Cyclic Peptide Binders Targeting Protein-Protein Interfaces
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.573259
- 9,905 views
- 28 citations
Original Research
Published on 08 Oct 2020
First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.594411
- 2,418 views
- 4 citations
Original Research
Published on 23 Sep 2020
Pure Zirconium: Type II Nodal Line and Nodal Surface States
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.585753
- 2,824 views
- 2 citations
Original Research
Published on 16 Sep 2020
Ruthenium(II)-Catalyzed Homocoupling of α-Carbonyl Sulfoxonium Ylides Under Mild Conditions: Methodology Development and Mechanistic DFT Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00648
- 5,618 views
- 5 citations
Original Research
Published on 11 Sep 2020
Formation of a Key Intermediate Complex Species in Catalytic Hydrolysis of NH3BH3 by Bimetal Clusters: Metal-Dihydride and Boron-Multihydroxy
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00604
- 3,025 views
- 7 citations
Original Research
Published on 04 Sep 2020
Stability, Aromaticity, and Photophysical Behaviors of Macrocyclic Molecules: A Theoretical Analysis
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00776
- 3,584 views
- 11 citations
Original Research
Published on 26 Aug 2020
Cubic Hafnium Nitride: A Novel Topological Semimetal Hosting a 0-Dimensional (0-D) Nodal Point and a 1-D Topological Nodal Ring
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00727
- 3,531 views
- 11 citations
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
- 4,438 views
- 13 citations
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
- 4,067 views
- 14 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
- 3,914 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
- 2,989 views
- 8 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
- 6,491 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
- 3,659 views
- 5 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
- 3,006 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
- 2,666 views
- 2 citations