日期 影响因子
日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:
–

Red-Light-Active N,C,N-Pincer Bismuthinidene: Excited State Dynamics and Mechanism of Oxidative Addition into Aryl Iodides

红光活性 N,C,N-钳形铋烯：激发态动力学及氧化加成到芳基碘化物中的机理

期刊:Journal of the American Chemical Society
影响因子:15.6
doi:10.1021/jacs.4c16815
Stamoulis, Alexios; Mato, Mauro; Bruzzese, Paolo Cleto; Leutzsch, Markus; Cadranel, Alejandro; Gil-Sepulcre, Marcos; Neese, Frank; Cornella, Josep
发表日期：2025
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A reflection on modelling and examination of paramagnetic molecules for magnetic storage and molecular spintronics

对用于磁存储和分子自旋电子学的顺磁性分子的建模和研究的思考

期刊:Chemical Science
影响因子:7.4
doi:10.1039/d5sc90219c
Atanasov, Mihail; Rao, Shashank Vittal; Neese, Frank
发表日期：2025
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Core-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory

基于相似变换运动方程理论的开壳层系统核心激发态

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.4c01181
Casanova-Páez, Marcos; Neese, Frank
发表日期：2025
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Efficient Implementation of Approximate Fourth Order N-Electron Valence State Perturbation Theory

高效实现近似四阶N电子价态微扰理论

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.4c01735
Kempfer, Emily M; Sivalingam, Kantharuban; Neese, Frank
发表日期：2025
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Orbital Optimization of Large Active Spaces via AI-Accelerators

利用人工智能加速器对大型活动空间进行轨道优化

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.5c00571
Legeza, Örs; Menczer, Andor; Ganyecz, Ádám; Werner, Miklós Antal; Kapás, Kornél; Hammond, Jeff; Xantheas, Sotiris S; Ganahl, Martin; Neese, Frank
发表日期：2025
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Treating Spin-Orbit Coupling and Spin-Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI

在迭代组态展开选择CI框架下处理自旋轨道耦合和自旋-自旋耦合

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.5c00463
Lang, Lucas; Chilkuri, Vijay Gopal; Neese, Frank
发表日期：2025
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Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA

扩大ETS-NOCV方案的适用范围：ORCA中的多功能实施方案

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.5c01003
Sabando, Ronald Cárdenas; Riplinger, Christoph; Wennmohs, Frank; Neese, Frank; Bistoni, Giovanni
发表日期：2025
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Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation Theory

利用专门针对交换的微扰理论计算交换耦合

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.5c00733
Franz, Michael; Neese, Frank; Richert, Sabine
发表日期：2025
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Evaluation of Approximate Fourth-Order N-Electron Valence Perturbation Theory (NEVPT4(SD)) for the Excited States of Organic Molecules

有机分子激发态近似四阶N电子价层微扰理论（NEVPT4(SD)）的评估

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.5c01685
Kempfer, Emily M; Sivalingam, Kantharuban; Neese, Frank
发表日期：2025
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General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers

通用自旋限制开壳层组态相互作用方法：应用于铁磁和反铁磁耦合二聚体的金属K边X射线吸收光谱

期刊:Journal of Physical Chemistry A
影响因子:2.8
doi:10.1021/acs.jpca.4c05228
Leyser da Costa Gouveia, Tiago; Maganas, Dimitrios; Neese, Frank
发表日期：2025
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