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Npj Computational Materials

中文名称：Npj计算材料

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1.Lanthanide molecular nanomagnets as probabilistic bits
- 作者：Gutierrez-Finol Gerliz M.;Gimenez-Santamarina Silvia;Hu ZiqiRosaleny Lorena E.Cardona-Serra SalvadorGaita-Arino Alejandro
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- RELAXATION;
- COMPLEXES;
- MAGNETS;
2.Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations
- 作者：Focassio Bruno;Domina Michelangelo;Patil UrveshFazzio AdalbertoSanvito Stefano
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- GENERALIZED GRADIENT APPROXIMATION;
- TOTAL-ENERGY CALCULATIONS;
- EXCHANGE;
- DYNAMICS;
3.High-throughput study of the anomalous Hall effect
- 作者：Zelezny Jakub;Yahagi Yuta;Ollivella Carles-GomezZhang YangSun Yan
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- MAGNDATA;
- DATABASE;
4.Machine learning for automated experimentation in scanning transmission electron microscopy
- 作者：Kalinin Sergei V.;Mukherjee Debangshu;Roccapriore KevinBlaiszik Benjamin J.Ghosh AyanaZiatdinov Maxim A.Al-Najjar AneesDoty ChristinaAkers SarahRao Nageswara S.Agar Joshua C.Spurgeon Steven R.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- ABERRATION CORRECTION;
- SYNCHROTRON;
- FERROELECTRICITY;
- LATTICE;
- PHYSICS;
- DRIFT;
5.Nonvolatile electrical control of spin polarization in the 2D bipolar magnetic semiconductor VSeF
- 作者：Li Yuhui;Deng Jun;Zhang Yan-FangJin XinDong Wen-HanSun Jia-TaoPan JinboDu Shixuan
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- FERROELECTRIC POLARIZATION;
- WAALS;
- FERROMAGNETISM;
- SPINTRONICS;
- PHASE;
6.A machine learning method to quantitatively predict alpha phase morphology in additively manufactured Ti-6Al-4V
- 作者：Cao Zhuohan;Liu Qian;Liu QianchuYu XiaoboKruzic Jamie J.Li Xiaopeng
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- LASER;
- MICROSTRUCTURE;
- MARTENSITE;
- STRENGTH;
7.The gamma/gamma' microstructure in CoNiAlCr-based superalloys using triple-objective optimization
- 作者：Liu Pei;Huang Haiyou;Wen ChengLookman TurabSu Yanjing
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- SINGLE-CRYSTAL SUPERALLOY;
- LATTICE MISFIT;
- CREEP-PROPERTIES;
- GAMMA'-PHASE;
- BEHAVIOR;
- DESIGN;
8.Mining of lattice distortion, strength, and intrinsic ductility of refractory high entropy alloys
- 作者：Tandoc Christopher;Hu Yong-Jie;Qi LiangLiaw Peter K.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- MECHANICAL-PROPERTIES;
- FATIGUE BEHAVIOR;
- FRICTION STRESS;
- MICROSTRUCTURE;
- DESIGN;
- STABILITY;
- ELEMENT;
- EVOLUTION;
9.Using orbital sensitivity analysis to pinpoint the role of orbital interactions in thermoelectric power factor
- 作者：Zhang Wenhao;Halet Jean-Francois;Mori Takao
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- ELECTRON-TRANSPORT;
- PERFORMANCE;
- EFFICIENCY;
- CHEMISTRY;
10.Machine-learning atomic simulation for heterogeneous catalysis
- 作者：Chen Dongxiao;Shang Cheng;Liu Zhi-Pan
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
11.A neural network model for high entropy alloy design
- 作者：Wang Jaemin;Kwon Hyeonseok;Kim Hyoung SeopLee Byeong-Joo
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- METHOD INTERATOMIC POTENTIALS;
- MECHANICAL-PROPERTIES;
- PHASE-STABILITY;
- FE-NI;
- CR;
- AL;
- CO;
- TEMPERATURE;
- MO;
- CU;
12.Physics guided deep learning for generative design of crystal materials with symmetry constraints
- 作者：Zhao Yong;Siriwardane Edirisuriya M. Dilanga;Wu ZhenyaoFu NihangAl-Fahdi MohammedHu MingHu Jianjun
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
13.Driving forces for ultrafast laser-induced sp(2) to sp(3) structural transformation in graphite
- 作者：Song Chenchen;Guan Mengxue;Jia YunzheChen DaqiangXu JiyuZhang CuiMeng Sheng
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- CARRIER MULTIPLICATION;
- DIAMOND;
- TRANSITIONS;
- STATE;
14.Machine learning guided high-throughput search of non-oxide garnets
- 作者：Schmidt Jonathan;Wang Hai-Chen;Schmidt GeorgMarques Miguel A. L.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- YTTRIUM-IRON-GARNET;
15.A hybrid Monte Carlo study of bond-stretching electron-phonon interactions and charge order in BaBiO3
- 作者：Cohen-Stead Benjamin;Barros Kipton;Scalettar RichardJohnston Steven
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- PHASE-DIAGRAM;
- SUPERCONDUCTIVITY;
- BA0.6K0.4BIO3;
16.A generative deep learning framework for inverse design of compositionally complex bulk metallic glasses
- 作者：Zhou Ziqing;Shang Yinghui;Liu XiaodiYang Yong
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- FORMING ABILITY;
- ELASTIC PROPERTIES;
- PREDICTION;
- SCIENCE;
17.Sparse representation for machine learning the properties of defects in 2D materials
- 作者：Kazeev Nikita;Al-Maeeni Abdalaziz Rashid;Romanov IgnatFaleev MaximLukin RuslanTormasov AlexanderNeto A. H. CastroNovoselov Kostya S.Huang PengruUstyuzhanin Andrey
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- TOTAL-ENERGY CALCULATIONS;
- FORCE-FIELD;
18.Versatile domain mapping of scanning electron nanobeam diffraction datasets utilising variational autoencoders
- 作者：Bridger A.;David W. I. F.;Wood T. J.Danaie M.Butler K. T.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- INFORMATION;
- TEM;
19.Machine learning potentials for metal-organic frameworks using an incremental learning approach
- 作者：Vandenhaute Sander;Cools-Ceuppens Maarten;DeKeyser SimonVerstraelen ToonVan Speybroeck Veronique
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- ADSORPTION;
- SIZE;
20.Polymer graph neural networks for multitask property learning
- 作者：Queen Owen;McCarver Gavin A.;Thatigotla SaitheerajAbolins Brendan P.Brown Cameron L.Maroulas VasileiosVogiatzis Konstantinos D.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- CHEMICAL SPACE;
- ALGORITHMS;
21.Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection
- 作者：Elder Kate L. M.;Berry Joel;Bocklund BrandonMcCall Scott K.Perron AurelienMcKeown Joseph T.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- HIGH-ENTROPY ALLOYS;
- MECHANICAL-PROPERTIES;
22.From individual elements to macroscopic materials: in search of new superconductors via machine learning
- 作者：Pereti Claudio;Bernot Kevin;Guizouarn ThierryLaufek FrantisekVymazalova AnnaBindi LucaSessoli RobertaFanelli Duccio
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
23.Excited state calculations using variational quantum eigensolver with spin-restricted ansatze and automatically-adjusted constraints
- 作者：Gocho Shigeki;Nakamura Hajime;Kanno ShuGao QiKobayashi TakaoInagaki TaichiHatanaka Miho
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- DENSITY-FUNCTIONAL THEORY;
- CHEMISTRY;
- DYNAMICS;
- ALGORITHM;
24.Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model
- 作者：Wang Zhenzhen;Meng Huan;Gao Xuejiao J.Zheng Jia-JiaGao Xingfa
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- HYDROLYSIS;
- HAMMETT;
- APPROXIMATION;
- CHEMISTRY;
- CONSTANTS;
25.Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy
- 作者：Leitherer Andreas;Yeo Byung Chul;Liebscher Christian H.Ghiringhelli Luca M.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- GRAIN-BOUNDARIES;
- STACKING-FAULTS;
- DEEP;
26.Parametric simulation of electron backscatter diffraction patterns through generative models
- 作者：Ding Zihao;De Graef Marc
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- DICTIONARY APPROACH;
27.Detecting lithium plating dynamics in a solid-state battery with operando X-ray computed tomography using machine learning
- 作者：Huang Ying;Perlmutter David;Su Andrea Fei-HueiQuenum JeromeShevchenko PavelParkinson Dilworth Y.Zenyuk Iryna V.Ushizima Daniela
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- SEGMENTATION;
- DEGRADATION;
- INTERPHASE;
- DATASETS;
- NETWORK;
- ANODES;
28.Local symmetry distortion induced anomalous thermal conduction in thermoelectric layered oxyselenides
- 作者：Wei Bin;Li Jiale;Yang YueyangLi WangZhou ZhifangZheng YunpengZhang WenyuChai YifanChang ZhengNan Ce-WenLin Yuan-Hua
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- TOTAL-ENERGY CALCULATIONS;
- ELECTRONIC-STRUCTURES;
- BICUSEO;
- OXYCHALCOGENIDES;
- SE;
- PERFORMANCE;
- OXIDE;
- TE;
- CH;
29.Exploring high thermal conductivity polymers via interpretable machine learning with physical descriptors
- 作者：Huang Xiang;Ma Shengluo;Zhao C. Y.Wang HongJu Shenghong
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- FEATURE-SELECTION;
- CLASSIFICATION;
- PREDICTION;
- REGRESSION;
- MODELS;
30.Origin of superconductivity in hole doped SrBiO3 bismuth oxide perovskite from parameter-free first-principles simulations
- 作者：Varignon Julien
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- HIGH-TEMPERATURE SUPERCONDUCTIVITY;
- BABIO3;
- STATES;
- METAL;
31.Predicting the synthesizability of crystalline inorganic materials from the data of known material compositions
- 作者：Antoniuk Evan R.;Cheon Gowoon;Wang GeorgeBernstein DanielCai WilliamReed Evan J.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- WISDOM;
32.Exploring anharmonic lattice dynamics and dielectric relations in niobate perovskites from first-principles self-consistent phonon calculations
- 作者：Kim Kwangrae;Hwang Woohyun;Oh Seung-Hyun VictorSoon Aloysius
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- TOTAL-ENERGY CALCULATIONS;
- PHASE-TRANSITIONS;
- CONSTANTS;
- MODES;
33.Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites (vol 9, 153, 2023)
- 作者：Zacharias Marios;Volonakis George;Giustino FelicianoEven Jacky
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
34.Dual activation and C-C coupling on single atom catalyst for CO 2 photoreduction
- 作者：Sun Fu-li;Lin Cun-biao;Zhang WeiChen QingChen Wen-xianLi Xiao-nianZhuang Gui-lin
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- METAL-ORGANIC FRAMEWORKS;
- ELECTROCHEMICAL REDUCTION;
- ELASTIC PROPERTIES;
- CONVERSION;
- DYNAMICS;
- IMPLEMENTATION;
35.Accurate prediction of oxygen vacancy concentration with disordered A-site cations in high-entropy perovskite oxides
- 作者：Park Jiyun;Xu Boyuan;Pan JieZhang DaweiLany StephanLiu XingboLuo JianQi Yue
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- EXCHANGE MATERIALS;
- CRYSTAL-CHEMISTRY;
- INITIO;
- ENERGY;
- SR;
- PRINCIPLES;
- STABILITY;
- TRANSPORT;
- CERAMICS;
- CO2;
36.Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC
- 作者：Xie Yu;Vandermause Jonathan;Ramakers SenjaProtik Nakib H.Johansson AndersKozinsky Boris
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- SILICON-CARBIDE;
- PHONON-DISPERSION;
- RAMAN-SCATTERING;
- LATTICE-DYNAMICS;
- TRANSITION;
- CONDUCTIVITY;
- FRAMEWORK;
- EQUATION;
- POLYTYPE;
- 4H;
37.Alloy synthesis and processing by semi-supervised text mining
- 作者：Wang Weiren;Jiang Xue;Tian ShaohanLiu PeiLookman TurabSu YanjingXie Jianxin
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- SUPERALLOYS;
38.A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery
- 作者：Banik Suvo;Loefller Troy;Manna SukritiChan HenrySrinivasan SrilokDarancet PierreHexemer AlexanderSankaranarayanan Subramanian K. R. S.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
39.Phase field modeling with large driving forces
- 作者：Zhang Jin;Chadwick Alexander F.;Chopp David L.Voorhees Peter W.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- FAST ITERATIVE METHOD;
40.Two-dimensional ferroelectrics from high throughput computational screening
- 作者：Kruse Mads;Petralanda Urko;Gjerding Morten N.Jacobsen Karsten W.Thygesen Kristian S.Olsen Thomas
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- NEGATIVE CAPACITANCE;
- POLARIZATION;
- INPLANE;
41.Autonomous atomic Hamiltonian construction and active sampling of X-ray absorption spectroscopy by adversarial Bayesian optimization
- 作者：Zhang Yixuan;Xie Ruiwen;Long TengGuenzing DamianWende HeikoOllefs Katharina J.Zhang Hongbin
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- CE COMPOUNDS;
- PHOTOEMISSION;
- TEMPERATURE;
- ELECTRONS;
- SULFUR;
42.Deep learning approach to genome of two-dimensional materials with flat electronic bands
- 作者：Bhattacharya A.;Timokhin I.;Chatterjee R.Yang Q.Mishchenko A.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- MOIRE;
- DISTANCE;
43.Learning the right channel in multimodal imaging: automated experiment in piezoresponse force microscopy
- 作者：Liu Yongtao;Vasudevan Rama K. K.;Kelley Kyle P.Funakubo HiroshiZiatdinov MaximKalinin Sergei V. V.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- POLARIZATION DYNAMICS;
- BEHAVIOR;
- HARDNESS;
- ORIGINS;
44.Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields
- 作者：Schaaf Lars L.;Fako Edvin;De SandipSchaefer AnsgarCsanyi Gabor
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- METHANOL SYNTHESIS;
- CO2 HYDROGENATION;
- MECHANISM;
- SURFACE;
- PSEUDOPOTENTIALS;
- MICROKINETICS;
- ADSORPTION;
- MINIMUM;
- SITE;
- DFT;
45.Deep material network via a quilting strategy: visualization for explainability and recursive training for improved accuracy
- 作者：Shin Dongil;Alberdi Ryan;Lebensohn Ricardo A.Dingreville Remi
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- CONSISTENT CLUSTERING ANALYSIS;
- NONLINEAR COMPOSITES;
- NEURAL-NETWORKS;
- MULTISCALE;
- MICROSTRUCTURE;
- OPTIMIZATION;
- FORMULATION;
- MORPHOLOGY;
- FRAMEWORK;
- SCHEME;
46.Tunable sliding ferroelectricity and magnetoelectric coupling in two-dimensional multiferroic MnSe materials
- 作者：Liu Kehan;Ma Xikui;Xu ShuokeLi YangyangZhao Mingwen
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- POLARIZATION;
- POINTS;
- OXIDE;
47.Molecular design with automated quantum computing-based deep learning and optimization
- 作者：Ajagekar Akshay;You Fengqi
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- GENETIC ALGORITHM;
- PREDICTION;
- DISCOVERY;
- LIBRARY;
- SEARCH;
48.Enabling rapid X-ray CT characterisation for additive manufacturing using CAD models and deep learning-based reconstruction
- 作者：Ziabari Amirkoushyar;Venkatakrishnan S. V.;Snow ZackaryLisovich AleksanderSprayberry MichaelBrackman PaulFrederick CurtisBhattad PradeepGraham SarahBingham PhilipDehoff RyanPlotkowski AlexPaquit Vincent
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- COMPUTED-TOMOGRAPHY;
- SURFACE-ROUGHNESS;
- ARTIFACT;
49.Prediction of Van Hove singularity systems in ternary borides
- 作者：Sun Yang;Zhang Zhen;Porter Andrew P.Kovnir KirillHo Kai-MingAntropov Vladimir
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- TOTAL-ENERGY CALCULATIONS;
- PHYSICAL-PROPERTIES;
- CRYSTAL-STRUCTURE;
- SUPERCONDUCTIVITY;
- MECHANISM;
- METALS;
- YCRB4;
50.An interpretable deep learning approach for designing nanoporous silicon nitride membranes with tunable mechanical properties
- 作者：Shargh Ali K.;Abdolrahim Niaz
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- MOLECULAR-DYNAMICS;
- NEURAL-NETWORKS;
- SIMULATIONS;
- NANOMEMBRANES;
- COMPOSITES;
- MORPHOLOGY;
- GRAPHENE;
- CONCRETE;
- AREA;
51.A structure translation model for crystal compounds
- 作者：Kim Sungwon;Noh Juhwan;Jin TaewonLee JaewanJung Yousung
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- ELECTRONIC-STRUCTURE;
- THROUGHPUT;
- SIMULATIONS;
- DISCOVERY;
52.Electron-phonon coupling and spin fluctuations in the Ising superconductor NbSe2
- 作者：Das S.;Paudyal H.;Margine E. R.Agterberg D. F.Mazin I. I.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- QUANTUM PHASE-TRANSITION;
- STATE;
- COEXISTENCE;
53.Mapping microstructure to shock-induced temperature fields using deep learning
- 作者：Li Chunyu;Verduzco Juan Carlos;Lee Brian H.Appleton Robert J.Strachan Alejandro
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- FORCE-FIELD;
- DYNAMICS;
- MODEL;
54.AI powered, automated discovery of polymer membranes for carbon capture
- 作者：Giro Ronaldo;Hsu Hsianghan;Kishimoto AkihiroHama ToshiyukiNeumann Rodrigo F. F.Luan BinquanTakeda SeijiHamada LisaSteiner Mathias B. B.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- IMPLEMENTING MOLECULAR-DYNAMICS;
- FORCE-FIELD;
- DESIGN;
- ALGORITHMS;
- SIMULATION;
- DIOXIDE;
- PACKAGE;
55.Encoding reprogrammable properties into magneto-mechanical materials via topology optimization
- 作者：Zhao Zhi;Zhang Xiaojia Shelly
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- COMPOSITE STRUCTURES;
- DESIGN;
- CONSTRAINTS;
- FILTERS;
56.A rule-free workflow for the automated generation of databases from scientific literature
- 作者：Gilligan Luke P. J.;Cobelli Matteo;Taufour ValentinSanvito Stefano
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- BAND-GAP;
57.The innate interfacial elastic strain field of a transformable B2 precipitate embedded in an amorphous matrix
- 作者：Fu Xiaoling;Lin Yujun;Zhu MixunWang KaiWu JiaqingTong XingSong WenliTan Ming JenYang YuanzhengShen JunWang GangShek Chan HungRitchie Robert O.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- METALLIC-GLASS COMPOSITES;
- INDUCED MARTENSITIC-TRANSFORMATION;
- MECHANICAL-PROPERTIES;
- BETA-TI;
- DYNAMICS;
- MICROSTRUCTURE;
- DEFORMATION;
- PLASTICITY;
- DUCTILITY;
- SIZE;
58.Finite-temperature screw dislocation core structures and dynamics in α-titanium
- 作者：Liu Anwen;Wen Tongqi;Han JianSrolovitz David J.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- BOND-ORDER POTENTIALS;
- ATOMISTIC SIMULATIONS;
- PLASTIC-DEFORMATION;
- GLIDE;
- REPRESENTATION;
- METALS;
- ENERGY;
- MOTION;
59.Structure and properties of graphullerene: a semiconducting two-dimensional C 60 crystal
- 作者：Argaman Uri;Makov Guy
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- SPECTRA;
60.Graph deep learning accelerated efficient crystal structure search and feature extraction
- 作者：Li Chuan-Nan;Liang Han-Pu;Zhang XieLin ZijingWei Su-Huai
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- INITIO MOLECULAR-DYNAMICS;
- OPTIMIZATION;
- CARBON;
- BORON;
- PREDICTION;
- ALGORITHM;
- NETWORKS;
61.Physics-informed neural networks for solving time-dependent mode-resolved phonon Boltzmann transport equation
- 作者：Zhou Jiahang;Li Ruiyang;Luo Tengfei
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- GAS KINETIC SCHEME;
- HEAT-TRANSFER;
- THERMAL-CONDUCTIVITY;
- DISPERSION;
- COMPUTATION;
- SIMULATION;
62.Predicting lattice thermal conductivity via machine learning: a mini review
- 作者：Luo Yufeng;Li Mengke;Yuan HongmeiLiu HuijunFang Ying
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- INTERATOMIC POTENTIALS;
- MOLECULAR-DYNAMICS;
- 2-DIMENSIONAL MATERIALS;
- TRANSPORT;
- TEMPERATURE;
- SIMULATIONS;
- CRYSTALS;
- ULTRALOW;
- DATABASE;
63.Validating neural networks for spectroscopic classification on a universal synthetic dataset
- 作者：Schuetzke Jan;Szymanski Nathan J.;Reischl Markus
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- DATABASE;
- SPECTRA;
64.Ultra-fast interpretable machine-learning potentials
- 作者：Xie Stephen R.;Rupp Matthias;Hennig Richard G.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- MANY-BODY POTENTIALS;
- MATERIALS SCIENCE;
- GENERATION;
- FIELDS;
65.Ferroelectric order in hybrid organic-inorganic perovskite NH4PbI3 with non-polar molecules and small tolerance factor
- 作者：Li Jia-Bin;Jiang Zhi-Kang;Wang RuiZhao Jin-ZhuWang Ruiqiang
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- METHYLAMMONIUM LEAD IODIDE;
- TOTAL-ENERGY CALCULATIONS;
- SOLAR-CELLS;
- BAND-GAP;
- CH3NH3PBI3;
- POLARIZATION;
- INTERPLAY;
- CLASSIFICATION;
- TRANSITION;
- DOMAINS;
66.A critical examination of robustness and generalizability of machine learning prediction of materials properties
- 作者：Li Kangming;DeCost Brian;Choudhary KamalGreenwood MichaelHattrick-Simpers Jason
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
67.Electron-phonon physics from first principles using the EPW code
- 作者：Lee Hyungjun;Ponce Samuel;Bushick KyleHajinazar SamadLafuente-Bartolome JonLeveillee JoshuaLian ChaoLihm Jae-MoMacheda FrancescoMori HitoshiPaudyal HariSio Weng HongTiwari SabyasachiZacharias MariosZhang XiaoBonini NicolaKioupakis EmmanouilMargine Elena R.Giustino Feliciano
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
68.The best thermoelectrics revisited in the quantum limit
- 作者：Ding Sifan;Chen Xiaobin;Xu YongDuan Wenhui
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- TRANSPORT;
69.Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential
- 作者：Zhang Lei;Csanyi Gabor;van der Giessen ErikMaresca Francesco
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- MOLECULAR-DYNAMICS SIMULATION;
- CRACK-TIP;
- DISLOCATION NUCLEATION;
- MODE-I;
- EVOLUTION;
70.Predicting electronic structures at any length scale with machine learning
- 作者：Fiedler Lenz;Modine Normand A. A.;Schmerler SteveVogel Dayton J. J.Popoola Gabriel A. A.Thompson Aidan P. P.Rajamanickam SivasankaranCangi Attila
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
71.A deep neural network regressor for phase constitution estimation in the high entropy alloy system Al-Co-Cr-Fe-Mn-Nb-Ni
- 作者：Vazquez G.;Chakravarty S.;Gurrola R.Arroyave R.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- SUPERCOOLED LIQUIDS;
- PREDICTING PHASE;
- DESIGN;
- SELECTION;
72.Unraveling effects of electron correlation in two-dimensional Fe n GeTe 2 ( n =3, 4, 5) by dynamical mean field theory
- 作者：Ghosh Sukanya;Ershadrad Soheil;Borisov VladislavSanyal Biplab
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- ULTRASOFT PSEUDOPOTENTIALS;
- FERROMAGNETISM;
- SPINTRONICS;
- SKYRMIONS;
73.CEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment
- 作者：Banik Suvo;Dhabal Debdas;Chan HenryManna SukritiCherukara MathewMolinero ValeriaSankaranarayanan Subramanian K. R. S.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- MESOPHASES;
- WATER;
- ICE;
- IDENTIFICATION;
- SIMULATIONS;
- POTENTIALS;
- MOLECULES;
- DESIGN;
- MODELS;
74.High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
- 作者：Jung Jong Hyun;Srinivasan Prashanth;Forslund AxelGrabowski Blazej
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- ELASTIC-CONSTANTS;
- THERMAL-EXPANSION;
- TEMPERATURE;
- MAGNESIUM;
- ALLOYS;
- IRON;
- MO;
75.Tailoring magnetic hysteresis of additive manufactured Fe-Ni permalloy via multiphysics-multiscale simulations of process-property relationships
- 作者：Yang Yangyiwei;Oyedeji Timileyin David;Zhou XiandongAlbe KarstenXu Bai-Xiang
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- POWDER BED FUSION;
- PHASE-FIELD MODEL;
- INTERFACIAL ENERGY;
- FENI3;
76.Greatly enhanced tunneling electroresistance in ferroelectric tunnel junctions with a double barrier design
- 作者：Xiao Wei;Zheng Xiaohong;Hao HuaKang LiliZhang LeiZeng Zhi
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- THICKNESS;
77.Design of refractory multi-principal-element alloys for high-temperature applications
- 作者：Ouyang Gaoyuan;Singh Prashant;Su RanranJohnson Duane D.Kramer Matthew J.Perepezko John H.Senkov Oleg N.Miracle DanielCui Jun
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- HIGH-ENTROPY ALLOYS;
- MECHANICAL-PROPERTIES;
- OXIDATION RESISTANCE;
- MICROSTRUCTURE;
- DENSITY;
78.Topology-enhanced mechanical stability of swelling nanoporous electrodes
- 作者：Grossman-Ponemon Benjamin E.;Mesgarnejad Ataollah;Karma Alain
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
79.Large sliding regulation in van der waals layered nonlinear optical ternary chalcogenides
- 作者：Wu Qingchen;Kang Lei;Wu JianLin Zheshuai
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- TRANSITION;
80.Quantum anomalous hall effect in collinear antiferromagnetism
- 作者：Guo Peng-Jie;Liu Zheng-Xin;Lu Zhong-Yi
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- TOTAL-ENERGY CALCULATIONS;
81.Solids that are also liquids: elastic tensors of superionic materials
- 作者：Materzanini Giuliana;Chiarotti Tommaso;Marzari Nicola
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
82.Development of a radical polymerization algorithm for molecular dynamics simulations of antifreezing hydrogels with double-network structures
- 作者：Liu Yonglan;Zhang Dong;Tang YijingGong XiongZheng Jie
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- WATER DYNAMICS;
- CHARMM;
83.Infrared-active phonons in one-dimensional materials and their spectroscopic signatures
- 作者：Rivano Norma;Marzari Nicola;Sohier Thibault
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- NONLINEAR-OPTICAL PROPERTIES;
- BORON-NITRIDE;
- RAMAN-SCATTERING;
- FORCE-CONSTANTS;
- MODES;
- POLYMERS;
84.Towards understanding structure-property relations in materials with interpretable deep learning
- 作者：Vu Tien-Sinh;Ha Minh-Quyet;Nguyen Duong-NguyenNguyen Viet-CuongAbe YukihiroTran TruyenTran HuanKino HioriMiyake TakashiTsuda KojiDam Hieu-Chi
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- MOLECULES;
- NETWORKS;
85.Deep learning for exploring ultra-thin ferroelectrics with highly improved sensitivity of piezoresponse force microscopy
- 作者：Sriboriboon Panithan;Qiao Huimin;Kwon OwoongVasudevan Rama K.Jesse StephenKim Yunseok
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- ENHANCED FERROELECTRICITY;
- FILMS;
86.Rational design of large anomalous Nernst effect in Dirac semimetals
- 作者：Wang Panshuo;Hu Zongxiang;Wu XiaosongLiu Qihang
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- TOTAL-ENERGY CALCULATIONS;
- WANNIER FUNCTIONS;
87.Factorial design analytics on effects of material parameter uncertainties in multiphysics modeling of additive manufacturing
- 作者：Giam Amanda;Chen Fan;Cai JiaxiangYan Wentao
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- MULTI-PHYSICS;
- LASER;
- QUANTIFICATION;
88.Finding stable multi-component materials by combining cluster expansion and crystal structure predictions
- 作者：Carlsson Adam;Rosen Johanna;Dahlqvist Martin
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
89.Mechanical-electrical-chemical coupling study on the stabilization of a hafnia-based ferroelectric phase
- 作者：Bai Fenyun;Liao Jiajia;Yang JianghengJiang YanpingTang XinguiLiu QiuxiangTang ZhenhuaZhou Yichun
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- ENHANCED FERROELECTRICITY;
- DIELECTRIC-CONSTANT;
- THIN-FILM;
- WAKE-UP;
- POLARIZATION;
- DYNAMICS;
- OXIDE;
90.In-plane ferroelectric tunnel junctions based on 2D alpha-In2Se3/semiconductor heterostructures
- 作者：Liu Zifang;Hou Pengfei;Sun LizhongTsymbal Evgeny Y.Jiang JieYang Qiong
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- ELECTRORESISTANCE;
- MONOLAYER;
91.Not yet defect-free: the current landscape for women in computational materials research
- 作者：Partay Livia B.;Teich Erin G.;Cersonsky Rose K.
- 期刊名称：《Npj Computational Materials》 | 2023年第1期
- GENDERED CITATION PATTERNS;
- SCIENCE;
- BIAS;
- RECOMMENDATION;
- INEQUALITY;
- FACULTY;
- COLLABORATION;
- PERCEPTIONS;
- ACADEMIA;
- GAP;
92.Data-driven discovery of 2D materials by deep generative models
- 作者：Lyngby Peder;Thygesen Kristian Sommer
- 期刊名称：《Npj Computational Materials》 | 2022年第1期
- INVERSE DESIGN;
93.Phase classification of multi-principal element alloys via interpretable machine learning
- 作者：Lee Kyungtae;Ayyasamy Mukil V;Delsa PaigeHartnett Timothy Q.Balachandran Prasanna V
- 期刊名称：《Npj Computational Materials》 | 2022年第1期
- HIGH-ENTROPY ALLOYS;
- SOLID-SOLUTION;
- PREDICTION;
- DESIGN;
- 1ST-PRINCIPLES;
- EXPLORATION;
- SELECTION;
94.Switchable half-metallicity in A-type antiferromagnetic NiI2 bilayer coupled with ferroelectric In2Se3
- 作者：Wang Yaping;Xu Xinguang;Zhao XianJi WeixiaoCao QiangLi ShengshiLi Yanlu
- 期刊名称：《Npj Computational Materials》 | 2022年第1期
- SPIN-ORBIT TORQUE;
- MAGNETIZATION;
- FERROMAGNETISM;
95.Bayesian optimization with experimental failure for high-throughput materials growth
- 作者：Wakabayashi Yuki K.;Otsuka Takuma;Krockenberger YoshiharuSawada HiroshiTaniyasu YoshitakaYamamoto Hideki
- 期刊名称：《Npj Computational Materials》 | 2022年第1期
- MOLECULAR-BEAM EPITAXY;
- THIN-FILMS;
- STOICHIOMETRY;
- OXIDES;
96.Prediction of stable Li-Sn compounds: boosting ab initio searches with neural network potentials
- 作者：Kharabadze Saba;Thorn Aidan;Koulakova Ekaterina A.Kolmogorov Aleksey N.
- 期刊名称：《Npj Computational Materials》 | 2022年第1期
- DENSITY-FUNCTIONAL THEORY;
- TOTAL-ENERGY CALCULATIONS;
- CRYSTAL-STRUCTURE;
- NEGATIVE ELECTRODES;
- PHASE-TRANSITION;
- ION BATTERIES;
- GROUND-STATE;
- TIN;
- PERFORMANCE;
- METALS;
97.Classifying handedness in chiral nanomaterials using label error robust deep learning
- 作者：Groschner C. K.;Pattison Alexander J.;Ben-Moshe AssafAlivisatos A. PaulTheis WolfgangScott M. C.
- 期刊名称：《Npj Computational Materials》 | 2022年第1期
98.A flexible and scalable scheme for mixing computed formation energies from different levels of theory
- 作者：Kingsbury Ryan S.;Rosen Andrew S.;Gupta Ayush S.Munro Jason M.Ong Shyue PingJain AnubhavDwaraknath ShyamHorton Matthew K.Persson Kristin A.
- 期刊名称：《Npj Computational Materials》 | 2022年第1期
- GRADIENT APPROXIMATION;
- INTERFACE;
- STABILITY;
- NITRIDE;
99.Towards overcoming data scarcity in materials science: unifying models and datasets with a mixture of experts framework
- 作者：Chang Rees;Wang Yu-Xiong;Ertekin Elif
- 期刊名称：《Npj Computational Materials》 | 2022年第1期
100.Unsupervised machine learning for discovery of promising half-Heusler thermoelectric materials
- 作者：Jia Xue;Deng Yanshuai;Bao XinYao HonghaoLi ShanLi ZhouChen ChenWang XinyuMao JunCao FengSui JieheWu JunweiWang CuipingZhang QianLiu Xingjun
- 期刊名称：《Npj Computational Materials》 | 2022年第1期
- PERFORMANCE;
- MECHANISMS;
- SC;
- HF;

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