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Updated: Jul 15, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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LVC/MM:一种混合线性振动合/分子力学模型,具有分布式多极基静电嵌入,用于在溶液中高效的表面跳动动力学

Severin Polonius1,2, Oleksandra Zhuravel1, Brigitta Bachmair2,3

  • 1Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria.

Journal of chemical theory and computation
|October 3, 2023
PubMed
概括

我们开发了一种新的线性振动合/分子力学 (LVC/MM) 方法用于分子动力学模拟. 这种高效的方法准确地模拟了复杂系统的溶解效应.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
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