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An unsupervised machine learning based approach to identify efficient spin-orbit torque materials npj Comput. Mater. (IF 9.4) Pub Date : 2025-06-03
Shehrin Sayed, Hannah Calzi Kleidermacher, Giulianna Hashemi-Asasi, Cheng-Hsiang Hsu, Sayeef Salahuddin -
Enhanced long-range quadrupole effects in 2D MSi2N4: impacts on electric and thermal transport npj Comput. Mater. (IF 9.4) Pub Date : 2025-06-03
Juan Zhang, Jiayi Gong, Hongyu Chen, Lei Peng, Hezhu Shao, Yan Cen, Jun Zhuang, Heyuan Zhu, Jinjian Zhou, Hao Zhang -
Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach npj Comput. Mater. (IF 9.4) Pub Date : 2025-06-02
Nikita A. Matsokin, Roman A. Eremin, Anastasia A. Kuznetsova, Innokentiy S. Humonen, Aliaksei V. Krautsou, Vladimir D. Lazarev, Yuliya Z. Vassilyeva, Alexander Ya. Pak, Semen A. Budennyy, Alexander G. Kvashnin, Andrei A. Osiptsov -
Quantitative prediction of optical static refractive index in complex oxides npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-31
Lan Yang, Xiao Zhou, Xudong Ni, Li Huang, Lianduan Zeng, Zhongyang Wang, Jun Song, Tongxiang Fan -
Parameter efficient multi-model vision assistant for polymer solvation behaviour inference npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-31
Zheng Jie Liew, Ziad Elkhaiary, Alexei A. Lapkin -
Light-induced above-room-temperature Chern insulators in group-IV Xenes npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-30
Zhe Li, Haijun Cao, Sheng Meng -
Simulating the dynamics of NV− formation in diamond in the presence of carbon self-interstitials npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-28
Guangzhao Chen, Joseph C. A. Prentice, Jason M. Smith -
Human–AI collaboration for modeling heat conduction in nanostructures npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-28
Wenyang Ding, Jiang Guo, Meng An, Koji Tsuda, Junichiro Shiomi -
Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-28
Trung-Phuc Vo, Olena Tkach, Sylvain Tricot, Didier Sébilleau, Jürgen Braun, Aki Pulkkinen, Aimo Winkelmann, Olena Fedchenko, Yaryna Lytvynenko, Dmitry Vasilyev, Hans-Joachim Elmers, Gerd Schönhense, Ján Minár -
Scalable training of neural network potentials for complex interfaces through data augmentation npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-28
In Won Yeu, Annika Stuke, Jon López-Zorrilla, James M. Stevenson, David R. Reichman, Richard A. Friesner, Alexander Urban, Nongnuch Artrith -
Theory of the divacancy in 4H-SiC: impact of Jahn-Teller effect on optical properties npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-28
Vytautas Žalandauskas, Rokas Silkinis, Lasse Vines, Lukas Razinkovas, Marianne Etzelmüller Bathen -
High-density natural active sites for efficient nitrogen reduction on Kagome surfaces promoted by flat bands npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-28
Yuyuan Huang, Yanru Chen, Shunhong Zhang, Zhenyu Zhang, Ping Cui -
Unified multimodal multidomain polymer representation for property prediction npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-26
Qi Huang, Yedi Li, Lei Zhu, Qibin Zhao, Wenjie Yu -
TiSe2 is a band insulator created by lattice fluctuations, not an excitonic insulator npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-26
Dimitar Pashov, Ross E. Larsen, Matthew D. Watson, Swagata Acharya, Mark van Schilfgaarde -
Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-26
Andrea Corradini, Giovanni Marini, Matteo Calandra -
Materials-discovery workflow guided by symbolic regression for identifying acid-stable oxides for electrocatalysis npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-26
Akhil S. Nair, Lucas Foppa, Matthias Scheffler -
Orbital-free density functionals based on real and reciprocal space separation npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-24
Bishal Thapa, Tracey G. Oellerich, Maria Emelianenko, Phanish Suryanarayana, Igor I. Mazin -
Probabilistic phase labeling and lattice refinement for autonomous materials research npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-24
Ming-Chiang Chang, Sebastian Ament, Maximilian Amsler, Duncan R. Sutherland, Lan Zhou, John M. Gregoire, Carla P. Gomes, R. Bruce van Dover, Michael O. Thompson -
Scaling Law of Sim2Real transfer learning in expanding computational materials databases for real-world predictions npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-24
Shunya Minami, Yoshihiro Hayashi, Stephen Wu, Kenji Fukumizu, Hiroki Sugisawa, Masashi Ishii, Isao Kuwajima, Kazuya Shiratori, Ryo Yoshida -
Inverse design of catalytic active sites via interpretable topology-based deep generative models npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-24
Bingxu Wang, Shisheng Zheng, Jie Wu, Jingyan Li, Feng Pan -
Unlocking the black box beyond Bayesian global optimization for materials design using reinforcement learning npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-22
Yuehui Xian, Xiangdong Ding, Xue Jiang, Yumei Zhou, Jun Sun, Dezhen Xue, Turab Lookman -
High entropy powering green energy: hydrogen, batteries, electronics, and catalysis npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-22
Guotao Qiu, Tianhao Li, Xiao Xu, Yuxiang Liu, Maya Niyogi, Katie Cariaga, Corey Oses -
Electronic properties of stacking faults in Bernal graphite npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-21
Patrick Johansen Sarsfield, Sergey Slizovskiy, Mikito Koshino, Vladimir Fal’ko -
Electro-chemo-mechanical modelling of structural battery composite full cells npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-19
Carl Larsson, Fredrik Larsson, Johanna Xu, Kenneth Runesson, Leif E. Asp -
Unexpected density functional dependence of the antipolar $$\boldsymbol{Pbcn}$$ phase in HfO2 npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-19
Di Fan, Tianyuan Zhu, Shi Liu -
Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-19
Meng Li, Dan Cao, Dabao Xie, Meiying Gong, Congmin Zhang, Tao You, Jing Zhou, Xiaoshuang Chen, Haibo Shu -
Interpretable machine learning for atomic scale magnetic anisotropy in quantum materials npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-18
Jan Navrátil, Rafał Topolnicki, Michal Otyepka, Piotr Błoński -
AUGUR, a flexible and efficient optimization algorithm for identification of optimal adsorption sites npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-17
Ioannis Kouroudis, Poonam, Neel Misciasci, Felix Mayr, Leon Müller, Zhaosu Gu, Alessio Gagliardi -
Crystal-like thermal transport in amorphous carbon npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-17
Jaeyun Moon, Zhiting Tian -
Predicting practical reduction potential of electrolyte solvents via computational hydrogen electrode and interpretable machine-learning models npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-16
Zonglin Yi, Yi Zhou, Hao Liu, Li Li, Yan Zhao, Jiayuan Li, Yixuan Mao, Fangyuan Su, Cheng-Meng Chen -
Experimentally validated inverse design of FeNiCrCoCu MPEAs and unlocking key insights with explainable AI npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-15
Fangxi Wang, Allana G. Iwanicki, Abhishek T. Sose, Lucas A. Pressley, Tyrel M. McQueen, Sanket A. Deshmukh -
Ferroelectric control of diverse hyperbolic polaritons in the visible spectrum npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-14
Zailong Chen, Shengxuan Xia, Shuo Yang, Baomin Wang, Shiwei Tang, Yurong Yang, Tian Cui, Shi Liu, Hongwei Wang -
A numerical method for designing topological superconductivity induced by s-wave pairing npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-14
Jingnan Hu, Aiyun Luo, Zhijun Wang, Jingyu Zou, Quansheng Wu, Gang Xu -
Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-13
Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral -
Benchmarking machine learning models for predicting lithium ion migration npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-13
Artem D. Dembitskiy, Innokentiy S. Humonen, Roman A. Eremin, Dmitry A. Aksyonov, Stanislav S. Fedotov, Semen A. Budennyy -
Simulating magnetic transition states via string method in first principle calculation npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-12
Wenlong Tang, Yanbo Li, Ben Xu -
JAX-BTE: a GPU-accelerated differentiable solver for phonon Boltzmann transport equations npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-09
Wenjie Shang, Jiahang Zhou, J. P. Panda, Zhihao Xu, Yi Liu, Pan Du, Jian-Xun Wang, Tengfei Luo -
Cartesian atomic moment machine learning interatomic potentials npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-09
Mingjian Wen, Wei-Fan Huang, Jin Dai, Santosh Adhikari -
Multidimensional coherent spectroscopy of correlated lattice systems npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-09
Jiyu Chen, Philipp Werner -
Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-08
Xinpeng Mu, Yao Wu, Binjian Zeng, Jie Jiang, Yichun Zhou, Lu Yin, Min Liao, Qiong Yang -
Machine learned potential for high-throughput phonon calculations of metal—organic frameworks npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-08
Alin Marin Elena, Prathami Divakar Kamath, Théo Jaffrelot Inizan, Andrew S. Rosen, Federica Zanca, Kristin A. Persson -
Dzyaloshinskii–Moriya interaction manipulation in multiferroic Janus monolayers npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-07
Xuanyi Li, Zhiwen Wang, Zefeng Chen, Zhichao Yu, Changsong Xu -
Ab initio mechanisms and design principles for photodesorption from TiO2 npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-05
Aaron R. Altman, Felipe H. da Jornada -
Exhaustive screening of high-fold degenerate topological semimetal with chiral structure npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-05
Yan Wang, Wenwen Yang, Wujun Shi, Wenjian Liu, Qiunan Xu -
Unraveling charge effects on interface reactions and dendrite growth in lithium metal anode npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-05
Genming Lai, Yunxing Zuo, Chi Fang, Zongji Huang, Taowen Chen, Qinghua Liu, Suihan Cui, Jiaxin Zheng -
Transferable machine learning model for multi-target nanoscale simulations in hydrogen-carbon system from crystal to amorphous npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-03
Weiqi Chen, Zhiyue Xu, Kang Wang, Lei Gao, Aisheng Song, Tianbao Ma -
Modeling extensive defects in metals through classical potential-guided sampling and automated configuration reconstruction npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-03
Fei Shuang, Kai Liu, Yucheng Ji, Wei Gao, Luca Laurenti, Poulumi Dey -
An extensible open-source solution for research digitalisation in materials science npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-03
Victor Dudarev, Lars Banko, Alfred Ludwig -
Verification and validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-03
Samuel Poncé, Jae-Mo Lihm, Cheol-Hwan Park -
High throughput computational screening and interpretable machine learning for iodine capture of metal-organic frameworks npj Comput. Mater. (IF 9.4) Pub Date : 2025-05-02
Haoyi Tan, Yukun Teng, Guangcun Shan -
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-29
Nina Girotto Erhardt, Aloïs Castellano, J. P. Alvarinhas Batista, Raffaello Bianco, Ivor Lončarić, Matthieu J. Verstraete, Dino Novko -
Photoinduced ferroelectric phase transition triggering photocatalytic water splitting npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-25
Jun Wen, Zhi-rui Luo, Lin-can Fang, Wen-xian Chen, Gui-lin Zhuang -
Strain and ligand effects in the 1-D limit: reactivity of steps npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-25
Onyinyechukwu Goodness Njoku, Paige Fronczak, Kara Smeltz, Ian T. McCrum -
A machine learning model with minimize feature parameters for multi-type hydrogen evolution catalyst prediction npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-24
Chao Wang, Bing Wang, Changhao Wang, Aojian Li, Zhipeng Chang, Ruzhi Wang -
ELEQTRONeX: A GPU-accelerated exascale framework for non-equilibrium quantum transport in nanomaterials npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-24
Saurabh S. Sawant, François Léonard, Zhi Yao, Andrew Nonaka -
Insights into oxygen diffusion in rare earth disilicate environmental barrier coatings npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-24
Shiqiang Hao, Richard P. Oleksak, Ömer N. Doğan, Michael C. Gao -
Uncertainty quantification for neural network potential foundation models npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-24
Jenna A. Bilbrey, Jesun S. Firoz, Mal-Soon Lee, Sutanay Choudhury -
Advancing organic photovoltaic materials by machine learning-driven design with polymer-unit fingerprints npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-24
Xiumin Liu, Xinyue Zhang, Ye Sheng, Zihe Zhang, Pan Xiong, Xuehai Ju, Junwu Zhu, Caichao Ye -
Hierarchy-boosted funnel learning for identifying semiconductors with ultralow lattice thermal conductivity npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-22
Mengfan Wu, Shenshen Yan, Jie Ren -
Design of BCC/FCC dual-solid solution refractory high-entropy alloys through CALPHAD, machine learning and experimental methods npj Comput. Mater. (IF 9.4) Pub Date : 2025-04-20
Longjun He, Chaoyue Wang, Mina Zhang, Jinghao Li, Tianlun Chen, Xianglin Zhou
更新日期：2025-05-06
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