1. Recent advances in computational materials design: methods, applications, algorithms, and informatics

   • Ghanshyam Pilania
   • Bryan R. Goldsmith
   • Avinash M. Dongare

   Editorial 11 June 2022 Pages: 10471 - 10474

2. Review of computational approaches to predict the thermodynamic stability of inorganic solids

   • Christopher J. Bartel

   Computational Materials Design 01 February 2022 Pages: 10475 - 10498

   

3. The effect of Cr alloying on defect migration at Ni grain boundaries

   • Blas P. Uberuaga
   • Pauline Simonnin
   • Mark Asta

   Computational Materials Design Open access 01 January 2022 Pages: 10499 - 10516

   

4. Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide

   • Abhishek T. Sose
   • Esmat Mohammadi
   • Sanket A. Deshmukh

   Computational Materials Design 09 April 2022 Pages: 10517 - 10534

   

5. Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron

   • S. Nikolov
   • J. Tranchida
   • M. A. Wood

   Computational Materials Design Open access 03 February 2022 Pages: 10535 - 10548

   

6. Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale

   • Avanish Mishra
   • Marco J. Echeverria
   • Avinash M. Dongare

   Computational Materials Design 21 April 2022 Pages: 10549 - 10568

   

7. Insights into structural difference between sodium polyacrylate PAA and sodium polymethacrylate PMA in salt solutions investigated by molecular simulations

   • Abhishek Kumar Gupta
   • Siddhant Gohil

   Computational Materials Design 03 January 2022 Pages: 10569 - 10584

   

8. Phase-field dislocation modeling of cross-slip

   • Lauren T. W. Fey
   • Abigail Hunter
   • Irene J. Beyerlein

   Computational Materials Design 03 January 2022 Pages: 10585 - 10599

   

9. Phase-field approach to simulate BCC-B2 phase separation in the Al_nCrFe₂Ni₂ medium-entropy alloy

   • Yuri Amorim Coutinho
   • Anil Kunwar
   • Nele Moelans

   Computational Materials Design Open access 24 March 2022 Pages: 10600 - 10612

   

10. Multi-scale modeling of solute atom strengthening using 3D discrete dislocation dynamics

    • Abu Bakar Siddique
    • Tariq A. Khraishi

    Computational Materials Design 10 March 2022 Pages: 10613 - 10626

    

11. Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX

    • Sergei Izvekov
    • James P. Larentzos
    • Betsy M. Rice

    Computational Materials Design 23 March 2022 Pages: 10627 - 10648

    

12. Estimation of fatigue crack initiation in the very high cycle fatigue regime for AA7075-T6 alloy using crystal plasticity finite element method

    • Bin Li
    • Tao Gao
    • Zhidan Sun

    Computational Materials Design 03 January 2022 Pages: 10649 - 10663

    

13. Strong Zeeman splitting in orbital-hybridized valleytronic interfaces

    • Steven T. Hartman
    • Ghanshyam Pilania

    Computational Materials Design 03 January 2022 Pages: 10664 - 10676

    

14. Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods

    • Mariia Karabin
    • Wasim Raja Mondal
    • Markus Eisenbach

    Computational Materials Design 07 May 2022 Pages: 10677 - 10690

    

15. Realizing high thermoelectric performance in p-type RbZn₄P₃ Zintl compound: a first-principles investigation

    • Sangeeta
    • Ramesh Kumar
    • Mukhtiyar Singh

    Computational Materials Design 09 February 2022 Pages: 10691 - 10701

    

16. Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode

    • Veenu Mehta
    • Hardev S. Saini
    • K. Tankeshwar

    Computational Materials Design 09 May 2022 Pages: 10702 - 10713

    

17. A powerful approach to develop nitrogen-doped graphene sheets: theoretical and experimental framework

    • Suresh Kumar Vemuri
    • Harsh Chaliyawala
    • Indrajit Mukhopadhyay

    Computational Materials Design 07 May 2022 Pages: 10714 - 10723

    

18. Delineating the effect of substituent and π-bridge flip on the photophysical properties of pyrene derivatives: answers from DFT/TD-DFT calculations

    • Murugesan Panneerselvam
    • Arunkumar Kathiravan
    • Madhavan Jaccob

    Computational Materials Design 29 March 2022 Pages: 10724 - 10735

    

19. Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning

    • Arun Mannodi-Kanakkithodi
    • Maria K. Y. Chan

    Computational Materials Design 04 March 2022 Pages: 10736 - 10754

    

20. A data-driven machine learning approach to predict the hardenability curve of boron steels and assist alloy design

    • Xiaoxiao Geng
    • Zhuo Cheng
    • Guilin Wu

    Computational Materials Design 12 April 2022 Pages: 10755 - 10768

    

21. The numerical research on the effect of ultrasonic field on metallic powders produced by the ultrasonic-assisted electrical discharge process

    • Faming Lin
    • Yifan Liu
    • Xianglong Li

    Computational Materials Design 04 March 2022 Pages: 10769 - 10779

    

22. Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study

    • Jatin Kashyap
    • Dibakar Datta

    Computational Materials Design 27 April 2022 Pages: 10780 - 10802