Alex M. Ganose; Hrushikesh Sahasrabuddhe; Mark Asta; Kevin Beck; Tathagata Biswas; Alexander Bonkowski; Joana Bustamante; Xin Chen; Yuan Chiang; Daryl C. Chrzan; Jacob Clary; Orion A. Cohen; Christina Ertural; Max C. Gallant; Janine George; Sophie Gerits; Rhys E. A. Goodall; Rishabh D. Guha; Geoffroy Hautier; Matthew Horton; T. J. Inizan; Aaron D. Kaplan; Ryan S. Kingsbury; Matthew C. Kuner; Bryant Li; Xavier Linn; Matthew J. McDermott; Rohith Srinivaas Mohanakrishnan; Aakash A. Naik; Jeffrey B. Neaton; Shehan M. Parmar; Kristin A. Persson; Guido Petretto; Thomas A. R. Purcell; Francesco Ricci; Benjamin Rich; Janosh Riebesell; Gian-Marco Rignanese; Andrew S. Rosen; Matthias Scheffler; Jonathan Schmidt; Jimmy-Xuan Shen; Andrei Sobolev; Ravishankar Sundararaman; Cooper Tezak; Victor Trinquet; Joel B. Varley; Derek Vigil-Fowler; Duo Wang; David Waroquiers; Mingjian Wen; Han Yang; Hui Zheng; Jiongzhi Zheng; Zhuoying Zhu; Anubhav Jain

Atomate2: modular workflows for materials science

Atomate2：材料科学中的模块化工作流

Digital Discovery

IF5.6

2025-07-260

Alex M. Ganose; Hrushikesh Sahasrabuddhe; Mark Asta; Kevin Beck; Tathagata Biswas; Alexander Bonkowski; Joana Bustamante; Xin Chen; Yuan Chiang; Daryl C. Chrzan; Jacob Clary; Orion A. Cohen; Christina Ertural; Max C. Gallant; Janine George; Sophie Gerits; Rhys E. A. Goodall; Rishabh D. Guha; Geoffroy Hautier; Matthew Horton; T. J. Inizan; Aaron D. Kaplan; Ryan S. Kingsbury; Matthew C. Kuner; Bryant Li; Xavier Linn; Matthew J. McDermott; Rohith Srinivaas Mohanakrishnan; Aakash N. Naik; Jeffrey B. Neaton; Shehan M. Parmar; Kristin A. Persson; Guido Petretto; Thomas A. R. Purcell; Francesco Ricci; Benjamin Rich; Janosh Riebesell; Gian-Marco Rignanese; Andrew S. Rosen; Matthias Scheffler; Jonathan Schmidt; Jimmy-Xuan Shen; Andrei Sobolev; Ravishankar Sundararaman; Cooper Tezak; Victor Trinquet; Joel B. Varley; Derek Vigil-Fowler; Duo Wang; David Waroquiers; Mingjian Wen; Han Yang; Hui Zheng; Jiongzhi Zheng; Zhuoying Zhu; Anubhav Jain

Accelerated data-driven materials science with the Materials Project

通过材料项目加速数据驱动的材料科学

Nature Materials

IF38.5

2025-07-030

PRE

Matthew K. Horton; Patrick Huck; Ruo Xi Yang; Jason M. Munro; Shyam Dwaraknath; Alex M. Ganose; Ryan S. Kingsbury; Mingjian Wen; Jimmy X. Shen; Tyler S. Mathis; Aaron D. Kaplan; Karlo Berket; Janosh Riebesell; Janine George; Andrew S. Rosen; Evan W. C. Spotte-Smith; Matthew J. McDermott; Orion A. Cohen; Alex Dunn; Matthew C. Kuner; Gian-Marco Rignanese; Guido Petretto; David Waroquiers; Sinead M. Griffin; Jeffrey B. Neaton; Daryl C. Chrzan; Mark Asta; Geoffroy Hautier; Shreyas Cholia; Gerbrand Ceder; Shyue Ping Ong; Anubhav Jain; Kristin A. Persson

The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces

混合泛函在块体固体和表面准确预测基态和光学能隙的可靠性

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-05-080

PRE

Excitations in layered materials from a non-empirical Wannier-localized optimally- tuned screened range-separated hybrid functional

NPJ COMPUTATIONAL MATERIALS

IF11.9

2024-12-190