Works matching IS 20573960 AND DT 2022 AND VI 8

Results: 268

Hubbard U through polaronic defect states.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00958-6

By:

Falletta, Stefano;
Pasquarello, Alfredo

Publication type:

Article

An L-band emitter with quantum memory in silicon.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00957-7

By:

Udvarhelyi, Péter;
Pershin, Anton;
Deák, Péter;
Gali, Adam

Publication type:

Article

High-throughput first-principle prediction of collinear magnetic topological materials.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00954-w

By:

Su, Yunlong;
Hu, Jiayu;
Cai, Xiaochan;
Shi, Wujun;
Xia, Yunyouyou;
Xu, Yuanfeng;
Xu, Xuguang;
Chen, Yulin;
Li, Gang

Publication type:

Article

Graph neural network modeling of grain-scale anisotropic elastic behavior using simulated and measured microscale data.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00952-y

By:

Pagan, Darren C.;
Pash, Calvin R.;
Benson, Austin R.;
Kasemer, Matthew P.

Publication type:

Article

Machine learning guided discovery of ternary compounds involving La and immiscible Co and Pb elements.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00950-0

By:

Wang, Renhai;
Xia, Weiyi;
Slade, Tyler J.;
Fan, Xinyu;
Dong, Huafeng;
Ho, Kai-Ming;
Canfield, Paul C.;
Wang, Cai-Zhuang

Publication type:

Article

Electric-controlled tunable thermal switch based on Janus monolayer MoSSe.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00944-y

By:

Wei, Donghai;
Zhou, E;
Zheng, Xiong;
Wang, Huimin;
Shen, Chen;
Zhang, Hongbin;
Qin, Zhenzhen;
Qin, Guangzhao

Publication type:

Article

A multi-fidelity machine learning approach to high throughput materials screening.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00947-9

By:

Fare, Clyde;
Fenner, Peter;
Benatan, Matthew;
Varsi, Alessandro;
Pyzer-Knapp, Edward O.

Publication type:

Article

Inverse design of metal–organic frameworks for C2H4/C2H6 separation.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00946-w

By:

Zhou, Musen;
Wu, Jianzhong

Publication type:

Article

Adaptable physics-based super-resolution for electron backscatter diffraction maps.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00924-2

By:

Jangid, Devendra K.;
Brodnik, Neal R.;
Goebel, Michael G.;
Khan, Amil;
Majeti, SaiSidharth;
Echlin, McLean P.;
Daly, Samantha H.;
Pollock, Tresa M.;
Manjunath, B. S.

Publication type:

Article

Disentangling multiple scattering with deep learning: application to strain mapping from electron diffraction patterns.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00939-9

By:

Munshi, Joydeep;
Rakowski, Alexander;
Savitzky, Benjamin H.;
Zeltmann, Steven E.;
Ciston, Jim;
Henderson, Matthew;
Cholia, Shreyas;
Minor, Andrew M.;
Chan, Maria K. Y.;
Ophus, Colin

Publication type:

Article

Element-wise representations with ECNet for material property prediction and applications in high-entropy alloys.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00945-x

By:

Wang, Xinming;
Tran, Nguyen-Dung;
Zeng, Shuming;
Hou, Cong;
Chen, Ying;
Ni, Jun

Publication type:

Article

Forecasting of in situ electron energy loss spectroscopy.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00940-2

By:

Lewis, Nicholas R.;
Jin, Yicheng;
Tang, Xiuyu;
Shah, Vidit;
Doty, Christina;
Matthews, Bethany E.;
Akers, Sarah;
Spurgeon, Steven R.

Publication type:

Article

Data-driven methods for discovery of next-generation electrostrictive materials.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00941-1

By:

Trujillo, Dennis P.;
Gurung, Ashok;
Yu, Jiacheng;
Nayak, Sanjeev K.;
Alpay, S. Pamir;
Janolin, Pierre-Eymeric

Publication type:

Article

Author Correction: A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials.

Published in:

2022

By:

Momeni, Kasra;
Ji, Yanzhou;
Nayir, Nadire;
Sakib, Nuruzzaman;
Zhu, Haoyue;
Paul, Shiddartha;
Choudhury, Tanushree H.;
Neshani, Sara;
van Duin, Adri C. T.;
Redwing, Joan M.;
Chen, Long-Qing

Publication type:

Correction Notice

The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00935-z

By:

Sbailò, Luigi;
Fekete, Ádám;
Ghiringhelli, Luca M.;
Scheffler, Matthias

Publication type:

Article

Thermodynamical and topological properties of metastable Fe3Sn.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00917-1

By:

Shen, Chen;
Samathrakis, Ilias;
Hu, Kun;
Singh, Harish K.;
Fortunato, Nuno;
Liu, Huashan;
Gutfleisch, Oliver;
Zhang, Hongbin

Publication type:

Article

Inverse design of truss lattice materials with superior buckling resistance.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00938-w

By:

Maurizi, Marco;
Gao, Chao;
Berto, Filippo

Publication type:

Article

Fe3GeTe2: a site-differentiated Hund metal.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00937-x

By:

Kim, Taek Jung;
Ryee, Siheon;
Han, Myung Joon

Publication type:

Article

Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using ♯SHAARP package.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00930-4

By:

Zu, Rui;
Wang, Bo;
He, Jingyang;
Wang, Jian-Jun;
Weber, Lincoln;
Chen, Long-Qing;
Gopalan, Venkatraman

Publication type:

Article

Designing high-TC superconductors with BCS-inspired screening, density functional theory, and deep-learning.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00933-1

By:

Choudhary, Kamal;
Garrity, Kevin

Publication type:

Article

Long-range current-induced spin accumulation in chiral crystals.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00931-3

By:

Roy, Arunesh;
Cerasoli, Frank T.;
Jayaraj, Anooja;
Tenzin, Karma;
Nardelli, Marco Buongiorno;
Sławińska, Jagoda

Publication type:

Article

A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00936-y

By:

Momeni, Kasra;
Ji, Yanzhou;
Nayir, Nadire;
Sakib, Nurruzaman;
Zhu, Haoyue;
Paul, Shiddartha;
Choudhury, Tanushree H.;
Neshani, Sara;
van Duin, Adri C. T.;
Redwing, Joan M.;
Chen, Long-Qing

Publication type:

Article

Theory of non-Hermitian topological whispering gallery.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00934-0

By:

Pernas-Salomón, René;
Zheng, Li-Yang;
Zhang, Zhiwang;
Gao, Penglin;
Liu, Xiaojun;
Cheng, Ying;
Christensen, Johan

Publication type:

Article

Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00928-y

By:

Jin, Yu;
Govoni, Marco;
Galli, Giulia

Publication type:

Article

Tunable valley band and exciton splitting by interlayer orbital hybridization.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00932-2

By:

Wang, Dan;
Zou, Xiaolong

Publication type:

Article

Towards overcoming data scarcity in materials science: unifying models and datasets with a mixture of experts framework.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00929-x

By:

Chang, Rees;
Wang, Yu-Xiong;
Ertekin, Elif

Publication type:

Article

General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00920-6

By:

Lin, Changpeng;
Poncé, Samuel;
Marzari, Nicola

Publication type:

Article

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00869-6

By:

Wang, Haiyuan;
Tal, Alexey;
Bischoff, Thomas;
Gono, Patrick;
Pasquarello, Alfredo

Publication type:

Article

Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00837-0

By:

Devi, Reshma;
Singh, Baltej;
Canepa, Pieremanuele;
Sai Gautam, Gopalakrishnan

Publication type:

Article

A simple denoising approach to exploit multi-fidelity data for machine learning materials properties.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00925-1

By:

Liu, Xiaotong;
De Breuck, Pierre-Paul;
Wang, Linghui;
Rignanese, Gian-Marco

Publication type:

Article

Effect of spin-orbit coupling on the high harmonics from the topological Dirac semimetal Na3Bi.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00831-6

By:

Tancogne-Dejean, Nicolas;
Eich, Florian G.;
Rubio, Angel

Publication type:

Article

Superconductivity in antiperovskites.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00817-4

By:

Hoffmann, Noah;
Cerqueira, Tiago F. T.;
Schmidt, Jonathan;
Marques, Miguel A. L.

Publication type:

Article

Simultaneous enhancement in electrical conductivity and Seebeck coefficient by single- to double-valley transition in a Dirac-like band.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00927-z

By:

Dai, Yu;
Zhou, Wenjiang;
Kim, Hyun-Jung;
Song, Qichen;
Qian, Xin;
Liu, Te-Huan;
Yang, Ronggui

Publication type:

Article

Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00846-z

By:

Saini, Shikha;
Halldin Stenlid, Joakim;
Abild-Pedersen, Frank

Publication type:

Article

Machine-learning-based intelligent framework for discovering refractory high-entropy alloys with improved high-temperature yield strength.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00926-0

By:

Giles, Stephen A.;
Sengupta, Debasis;
Broderick, Scott R.;
Rajan, Krishna

Publication type:

Article

Deep learning for development of organic optoelectronic devices: efficient prescreening of hosts and emitters in deep-blue fluorescent OLEDs.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00834-3

By:

Jeong, Minseok;
Joung, Joonyoung F.;
Hwang, Jinhyo;
Han, Minhi;
Koh, Chang Woo;
Choi, Dong Hoon;
Park, Sungnam

Publication type:

Article

Data-driven discovery of 2D materials by deep generative models.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00923-3

By:

Lyngby, Peder;
Thygesen, Kristian Sommer

Publication type:

Article

Charge carrier mobilities of organic semiconductors: ab initio simulations with mode-specific treatment of molecular vibrations.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00915-3

By:

Hutsch, Sebastian;
Panhans, Michel;
Ortmann, Frank

Publication type:

Article

Correlation-induced magnetism in substrate-supported 2D metal-organic frameworks.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00918-0

By:

Field, Bernard;
Schiffrin, Agustin;
Medhekar, Nikhil V.

Publication type:

Article

RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00906-4

By:

Hayashi, Yoshihiro;
Shiomi, Junichiro;
Morikawa, Junko;
Yoshida, Ryo

Publication type:

Article

Anti-Jahn-Teller effect induced ultrafast insulator to metal transition in perovskite BaBiO3.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00901-9

By:

Feng, Nan;
Han, Jian;
Lin, Changpeng;
Ai, Zhengwei;
Lan, Chuwen;
Bi, Ke;
Lin, Yuanhua;
Xue, Kan-Hao;
Xu, Ben

Publication type:

Article

Robust combined modeling of crystalline and amorphous silicon grain boundary conductance by machine learning.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00898-1

By:

Lortaraprasert, Chayaphol;
Shiomi, Junichiro

Publication type:

Article

A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer.

Published in:

NPJ Computational Materials, 2022, v. 8, p. 1, doi. 10.1038/s41524-022-00914-4

By:

Shireen, Zakiya;
Weeratunge, Hansani;
Menzel, Adrian;
Phillips, Andrew W.;
Larson, Ronald G.;
Smith-Miles, Kate;
Hajizadeh, Elnaz

Publication type:

Article

Degradation mechanism analysis of LiNi0.5Co0.2Mn0.3O2 single crystal cathode materials through machine learning.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00905-5

By:

Sha, Wuxin;
Guo, Yaqing;
Cheng, Danpeng;
Han, Qigao;
Lou, Ping;
Guan, Minyuan;
Tang, Shun;
Zhang, Xinfang;
Lu, Songfeng;
Cheng, Shijie;
Cao, Yuan-Cheng

Publication type:

Article

Author Correction: Atomistic Line Graph Neural Network for improved materials property predictions.

Published in:

2022

By:

Choudhary, Kamal;
DeCost, Brian

Publication type:

Correction Notice

Electronic fingerprint mechanism of NOx sensor based on single-material SnP3 logical junction.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00903-7

By:

Ramzan, Muhammad S.;
Kuc, Agnieszka B.;
Kim, Han Seul

Publication type:

Article

Designing mechanically tough graphene oxide materials using deep reinforcement learning.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00919-z

By:

Zheng, Bowen;
Zheng, Zeyu;
Gu, Grace X.

Publication type:

Article

Switchable half-metallicity in A-type antiferromagnetic NiI2 bilayer coupled with ferroelectric In2Se3.

Published in:

NPJ Computational Materials, 2022, v. 8, p. 1, doi. 10.1038/s41524-022-00904-6

By:

Wang, Yaping;
Xu, Xinguang;
Zhao, Xian;
Ji, Weixiao;
Cao, Qiang;
Li, Shengshi;
Li, Yanlu

Publication type:

Article

Recommender system for discovery of inorganic compounds.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00899-0

By:

Hayashi, Hiroyuki;
Seko, Atsuto;
Tanaka, Isao

Publication type:

Article

Experimental reconstructions of 3D atomic structures from electron microscopy images using a Bayesian genetic algorithm.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00900-w

By:

De Backer, Annick;
Van Aert, Sandra;
Faes, Christel;
Arslan Irmak, Ece;
Nellist, Peter D.;
Jones, Lewys

Publication type:

Article