Original Research
Published on 10 Dec 2020
Solving Coupled Cluster Equations by the Newton Krylov Method
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.590184
- 4,189 views
- 9 citations
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490 articles
Original Research
Published on 10 Dec 2020
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.581058
- 3,516 views
- 22 citations
Original Research
Published on 08 Dec 2020
Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.588808
- 2,942 views
- 6 citations
Original Research
Published on 04 Dec 2020
Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.590047
- 2,508 views
- 5 citations
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
- 19,775 views
- 48 citations
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
- 6,825 views
- 25 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
- 4,389 views
- 6 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
- 2,578 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
- 2,767 views
- 5 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
- 5,920 views
- 10 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
- 11,901 views
- 18 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
- 2,624 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
- 4,612 views
- 70 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
- 8,212 views
- 25 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
- 1,890 views
- 3 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
- 2,252 views
- 2 citations