| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 带电界面上电子和几何响应之间的相互作用：关于大正则势能和规范势能表面的理论研究 | Simeon D. Beinlich (1 and 2), Georg Kastlunger (3), Karsten Reuter (1), Nicolas G. H"ormann (1) ((1) Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany, (2) Technical University of Munich, Garching, Germany, (3) Technical University of Denmark, Lyngby, Denmark) | 2307.09817 | physics.chem-ph | 2023-07-20 |
| DNA主链在介导B-DNA电子激发的转变起源中的重要作用——来自长程修正TDDFT和定量NTO分析的启示 | Jian-Hao Li, Jeng-Da Chai, Guang-Yu Guo, Michitoshi Hayashi | 1111.5151 | physics.chem-ph | 2023-07-19 |
| 甘油中GiPS-AMOC光谱中准自由正电子态的证据 | D. Zvezhinskiy, M. Butterling, A. Wagner, R. Krause-Rehberg, S.V. Stepanov | 1307.5775 | physics.chem-ph | 2023-07-19 |
| 电子非绝热过程中的电子-核耦合的半经典分析 | Federica Agostini, Seung Kyu Min, E. K. U. Gross | 1502.00117 | physics.chem-ph | 2023-07-19 |
| 氧化铀和钍作为锆矿中的点缺陷时，哪种氧化态更有利？ | Yuriy V. Lomachuk, Daniil A. Maltsev, Nikolai S. Mosyagin, Leonid V. Skripnikov, Roman V. Bogdanov, Anatoly V. Titov | 1911.00365 | physics.chem-ph | 2023-07-19 |
| 极化调制泵浦-探测瞬态光谱研究中的NADH激发态各向异性弛豫 | Ioanna A. Gorbunova, Maxim E. Sasin, Yaroslav M. Beltukov, Alexander A. Semenov, and Oleg S. Vasyutinskii | 2005.02861 | physics.chem-ph | 2023-07-19 |
| 用密度矩阵重整化群技术模拟类胡萝卜素光激发态的动力学仿真 | Dilhan Manawadu, Darren J. Valentine, William Barford | 2211.02022 | physics.chem-ph | 2023-07-19 |
| 激发态、对称性破缺和非物理解在状态特异性CASSCF理论中 | Antoine Marie and Hugh G. A. Burton | 2301.11731 | physics.chem-ph | 2023-07-19 |
| 金刚石中氮空位中电子相关的多构型性质 | Yilin Chen, Tonghuan Jiang, Haoxiang Chen, Erxun Han, Ali Alavi, Kuang Yu, En-Ge Wang, Ji Chen | 2302.13730 | physics.chem-ph | 2023-07-19 |
| DMABN内分子电荷转移态的从头计算研究：通过计算激发态X射线吸收光谱 | Avdhoot Datar, Saisrinivas Gudivada, Devin A. Matthews | 2303.00127 | physics.chem-ph | 2023-07-19 |
| 评估轨道弛豫和相干态转换在量子电动力学密度泛函和耦合簇理论中的影响 | Marcus D. Liebenthal and Nam Vu and A. Eugene DePrince III | 2303.10821 | physics.chem-ph | 2023-07-19 |
| 从第一原理计算转动振动极化子的高效灵活方法 | Tam''as Szidarovszky | 2304.02346 | physics.chem-ph | 2023-07-19 |
| 混合量子/经典理论：对称顶转子+线性转子碰撞中的旋转能交换以及$ m ND\_3 + m D\_2$系统的案例研究 | Carolin Joy, Bikramaditya Mandal, Dulat Bostan, and Dmitri Babikov | 2305.00548 | physics.chem-ph | 2023-07-19 |
| 直接基于准经典费米子映射方法的电极界面电子转移 | Kenneth A. Jung, Joseph Kelly, Thomas E. Markland | 2305.01027 | physics.chem-ph | 2023-07-19 |
| 七氮杂环衍生物的自旋极化和动态相关在单重态-三重态能隙反转中的作用 | Daria Drwal, Mikulas Matousek, Pavlo Golub, Aleksandra Tucholska, Micha{l} Hapka, Jiri Brabec, Libor Veis, and Katarzyna Pernal | 2307.09075 | physics.chem-ph | 2023-07-19 |
| 噪声对反向设计的影响：核磁共振谱匹配案例 | Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld | 2307.03969 | physics.chem-ph | 2023-07-18 |
| 三重态状态何时发光？铜(II) 高卟啉的理论研究 | Xingwen Wang, Chenyu Wu, Zikuan Wang, Wenjian Liu | 2307.07886 | physics.chem-ph | 2023-07-18 |
| Lambda-ABF: 简化、准确和具有成本效益的变分自由能计算 | Louis Lagard`ere, Lise Maurin, Olivier Adjoua, Krystel El Hage, Pierre Monmarch''e, Jean-Philip Piquemal and J''er^ome H''enin | 2307.08006 | physics.chem-ph | 2023-07-18 |
| SOiCISCF：将SOiCI和iCISCF结合以对自旋-轨道耦合进行变分处理 | Yang Guo, Ning Zhang and Wenjian Liu | 2307.08219 | physics.chem-ph | 2023-07-18 |
| 自旋翻转单元耦合集团方法：朝向在量子计算机上准确描述强电子相关性 | Fabijan Pavov{s}evi''c and Ivano Tavernelli and Angel Rubio | 2307.07092 | physics.chem-ph | 2023-07-17 |
| 带电纳米通道中的热渗透：表面电荷和离子强度的影响 | Wei Qiang Chen, Andrey P Jivkov and Majid Sedighi | 2302.09430 | physics.chem-ph | 2023-07-14 |
| 截断运动方程中的N-可表示性违规问题 | Stephen H. Yuwono and A. Eugene DePrince III | 2305.06457 | physics.chem-ph | 2023-07-14 |
| 硅酸盐熔体中的超高温Soret效应：SiO2向冷侧迁移 | Yuma Nishida, Masahiro Shimizu, Tatsuya Okuno, Jun Matsuoka, Yasuhiko Shimotsuma, and Kiyotaka Miura | 2307.04289 | physics.chem-ph | 2023-07-14 |
| 三国志-受光电子转移级联受电子耦合控制 | Guangjun Yang, Georgina E. Shillito, Clara Zens, Benjamin Dietzek-Ivanv{s}i''c and Stephan Kupfer | 2304.14261 | physics.chem-ph | 2023-07-13 |
| 偏振子化学的从头计算方法 | Jonathan J. Foley IV, Jonathan F. McTague, A. Eugene DePrince III | 2307.04881 | physics.chem-ph | 2023-07-12 |