¹H NMR: Interpreting Distorted and Overlapping Signals
Molecular Orbital Theory II
Stability of Conjugated Dienes
Thermal Sigmatropic Reactions: Overview
¹H NMR: Long-Range Coupling
Atomic Radii and Effective Nuclear Charge
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Shaun Weatherly1, Troy Van Voorhis1
1Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
我们介绍了引导嵌入密度矩阵重规范化组 (BE-DMRG),这是一种克服传统DMRG模拟量子系统的局限性的新方法. BE-DMRG证明了尺寸扩展性和准确性,使复杂分子的精确模拟成为可能.
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