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1Department of Chemistry, <a href="https://ror.org/03v76x132">Yale University</a>, New Haven, Connecticut 06520, USA.
我们开发了交互式浴室动态嵌入理论 (ibDET),用于准确的电子结构模拟. 这种方法有效地处理电子相关性,改善了对材料性质的预测.
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10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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