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npj Computational Materials 封面图

npj Computational Materials

IF11.9
论文数2330
被引数16818
期刊论文 2330
发表时间
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Piezoelectric manipulation and stacking-dependent magnetism in ferrovalley materials压电调控和堆叠依赖性磁性在铁谷材料中
deletenpj Computational Materials
IF11.9
delete2026-11-03
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deleteJia Li; Shiyao Zhang; Tong Wei; Xiong Yang; Limin Liu
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Concerted mass transport governs anomalous diffusion in dynamically-stabilized bcc metals协同质量传输支配动态稳定体心立方金属中的异常扩散
deletenpj Computational Materials
IF11.9
delete2026-11-03
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deleteDavide G. Sangiovanni; Carlos R. Salazar; Ferenc Tasnádi; Johan Klarbring; Igor A. Abrikosov
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Distortion states as robust embeddings for quantifying and forecasting atomistic damage from electron microscopy畸变状态作为鲁棒嵌入，用于从电子显微镜中定量和预测原子尺度损伤
deletenpj Computational Materials
IF11.9
delete2026-11-03
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deleteCamilo A. F. Salvador; Clovis Lapointe; Thomas Bilyk; Maxime Filimonov; Estelle Meslin; Mihai-Cosmin Marinica
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Reaching the thermodynamic limit of periodic CCSD cohesive energies and band gaps实现周期性CCSD结合能和能带的极限
deletenpj Computational Materials
IF11.9
delete2026-10-30
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deleteShuhang Li; Huanchen Zhai; Francesco A. Evangelista; Timothy C. Berkelbach
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The role of solid-melt interfaces in self-catalyzed growth kinetics of III-nitride semiconductors固态-熔体界面在III族氮化物半导体自催化生长动力学中的作用
deletenpj Computational Materials
IF11.9
delete2026-10-30
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deleteZhucong Xi; Abby Liu; Xiaobo Chen; Catherine Huang; Meng Li; Dmitri N. Zakharov; Judith C. Yang; Rachel S. Goldman; Liang Qi
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Lattice free energies of molecular crystals using normalizing flow使用归一化流计算分子晶体的晶格自由能
deletenpj Computational Materials
IF11.9
delete2026-10-27
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deleteEdgar Olehnovics; Yifei Michelle Liu; Nada Mehio; Ahmad Y. Sheikh; Michael R. Shirts; Matteo Salvalaglio
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Exciton diffusion dynamics with dissipation in organic molecular semiconductors有机分子半导体中带耗散的激子扩散动力学
deletenpj Computational Materials
IF11.9
delete2026-10-26
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deleteTae In Kim; Seok Jin Kim; Seung Kyu Min
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When active learning fails, uncalibrated out of distribution uncertainty quantification might be the problem当主动学习失败时，未校准的分布外不确定性量化可能是问题所在
deletenpj Computational Materials
IF11.9
delete2026-10-24
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deleteAshley S. Dale; Kangming Li; Brian DeCost; Hao Wan; Yuchen Han; Yao Fehlis; Jason Hattrick-Simpers
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Thermal stabilization of defect charge states and finite-temperature charge transition levels缺陷电荷态的热稳定化及有限温度下的电荷跃迁能级
deletenpj Computational Materials
IF11.9
delete2026-10-23
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deleteTobias Hainer; Ethan Berger; Esmée Berger; Olof Hildeberg; Paul Erhart; Julia Wiktor
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Physics-aware neural networks enable robust and full atomic structure determination via low-dose atomic electron tomography物理感知神经网络通过低剂量原子电子断层扫描实现鲁棒且完整的原子结构测定
deletenpj Computational Materials
IF11.9
delete2026-10-23
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deleteYao Zhang; Lanyi Cao; Zhen Sun; Jihan Zhou
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Surprisingly high redundancy in electronic structure data across materials explained by low intrinsic dimensionality令人惊讶的高冗余度在材料电子结构数据中存在，其可由低固有维度性解释
deletenpj Computational Materials
IF11.9
delete2026-10-19
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deleteSazzad Hossain; Ponkrshnan Thiagarajan; Shashank Pathrudkar; Stephanie Taylor; Abhijeet Sadashiv Gangan; Amartya S. Banerjee; Susanta Ghosh
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Synthesizability, hardness, and stacking order in multicomponent transition metal carbides from machine-learned potentials多组分过渡金属碳化物的可合成性、硬度和堆叠顺序：基于机器学习势能
deletenpj Computational Materials
IF11.9
delete2026-10-17
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deleteXin Liu; Anirudh Raju Natarajan
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Tracking the lithiation state of LixSi from machine-learned XPS binding energies通过机器学习XPS结合能追踪LixSi的锂化状态
deletenpj Computational Materials
IF11.9
delete2026-10-17
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deleteMichael Alejandro Hernandez Bertran; Davide Tisi; Federico Grasselli; Michele Ceriotti; Elisa Molinari; Deborah Prezzi
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Response-function-conditioned inverse design enables disorder as a design dimension in porous materials响应函数约束的逆向设计使无序性成为多孔材料的设计维度
deletenpj Computational Materials
IF11.9
delete2026-10-16
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deleteWei Zhao; Ran Chen; Jiaxiu Zhang; Liangliang Nan; Song Wang; Honghua Chen; Hanyang Yu; Songcan Chen; Mingqiang Wei
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Inverse materials design via joint generation of crystal structures and local electronic descriptors通过同时生成晶体结构和局部电子描述符的逆向材料设计
deletenpj Computational Materials
IF11.9
delete2026-10-15
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deleteIbuki Okuda; Izumi Takahara; Teruyasu Mizoguchi
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Switchable altermagnetism and Luttinger-compensated ferrimagnetism in graphene-MnPS3 heterostructures可切换反铁磁性和Luttinger补偿亚铁磁性在石墨烯-MnPS3异质结构中
deletenpj Computational Materials
IF11.9
delete2026-10-14
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deleteWenqi Xiong; Yu Jia
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Quantifying electronic insulation of solid-electrolyte interphases through electrolyte decomposition kinetics通过电解质分解动力学量化固体电解质界面的电子绝缘性
deletenpj Computational Materials
IF11.9
delete2026-10-14
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deleteYuan Fang; Zhenyu Zhu; Siqi Shi; Yu Gu; Sai Duan; Xin Xu
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Structural optimization in TensErLEED using a parameter tree and R-factor gradients使用参数树和R因子梯度在TensErLEED中进行结构优化
deletenpj Computational Materials
IF11.9
delete2026-10-14
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deleteAlexandra M. Imre; Paul Haidegger; Florian Kraushofer; Ralf Wanzenböck; Tobias Hable; Sarah Tobisch; Marie Kienzer; Florian Buchner; Jesús Carrete; Georg K. H. Madsen; Michael Schmid; Ulrike Diebold; Michele Riva
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Irreducible sub-nm2 ferroelectric domains by 2D-flat polar band in perovskite superlattices通过二维平面极性带在钙钛矿超晶格中形成的不可约亚纳米级铁电畴
deletenpj Computational Materials
IF11.9
delete2026-10-13
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deletePawan Kumar; Jun Hee Lee
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A hybrid quantum mechanics machine learning forcefield framework for accurate solute-dislocation interaction simulations一种用于准确溶质-位错相互作用模拟的混合量子力学-机器学习力场框架
deletenpj Computational Materials
IF11.9
delete2026-10-13
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deleteJunting Zhang; Colleen Reynolds; Ryan S. Stroud; Jana Smutna; Daniel J. M. King; Andrew P. Horsfield; Mark R. Wenman
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