| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 优化的衰减相互作用：为大型系统实现随机Bethe-Salpeter光谱 | Nadine C. Bradbury, Tucker Allen, Minh Nguyen, Khaled Ibrahim, Daniel Neuhauser | 2302.07381 | physics.chem-ph | 2023-05-03 |
| 反应程度或反应进展：一个新的普遍定义 | V. G''asp''ar and J. T''oth | 2111.05253 | physics.chem-ph | 2023-05-02 |
| 电子激发态的密度泛函理论 | John M. Herbert | 2204.10135 | physics.chem-ph | 2023-05-02 |
| 线性缩放在活性空间下的激发能计算和粒子-粒子随机相位近似 | Jiachen Li, Jincheng Yu, Zehua Chen, Weitao Yang | 2305.00369 | physics.chem-ph | 2023-05-02 |
| 治愈时间相关密度泛函二次响应理论中的发散 | Davood Dar, Saswata Roy, Neepa T. Maitra | 2211.09885 | physics.chem-ph | 2023-05-01 |
| 密度泛函理论中的复杂性降低：空间与能量的局域性 | William Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima | 2301.06313 | physics.chem-ph | 2023-05-01 |
| 迪尔斯-阿尔德反应中的键合形成洞察：键感知和自相互作用视角 | Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte, Alexander Croy, Jens Kortus, Stefanie Gr"afe | 2302.02770 | physics.chem-ph | 2023-05-01 |
| 关于聚苯胺结构与性质关系的研究：现代量子化学视角 | Seyedehdelaram Jahani and Katharina Boguslawski and Pawe{l} Tecmer | 2304.14547 | physics.chem-ph | 2023-05-01 |
| 高鲁棒性的高斯过程回归方法用于高效反应路径优化：面反应的应用 | Wei Fang, Yu-Cheng Zhu, Yi-Han Cheng, Yi-Ping Hao, Jeremy O. Richardson | 2304.14596 | physics.chem-ph | 2023-05-01 |
| 改进的两体相互作用势对氩气的热物性 | Jakub Lang, Michal Przybytek, Michal Lesiuk | 2304.14719 | physics.chem-ph | 2023-05-01 |
| 调节有机激子极化子的相干传播通过腔体Q因子 | Ruth H. Tichauer and Ilia Sokolovskii and Gerrit Groenhof | 2304.13123 | physics.chem-ph | 2023-04-27 |
| 二次量子化方法用于多体色散相互作用 | Matteo Gori, Philip Kurian and Alexandre Tkatchenko | 2205.11549 | physics.chem-ph | 2023-04-26 |
| 机器学习修正半经验计算预测势垒高度 | Xabier Garc''ia-Andrade, Pablo Garc''ia Tahoces, Jes''us P''erez-R''ios, Emilio Mart''inez N''u~nez | 2208.02289 | physics.chem-ph | 2023-04-26 |
| 电子与DNA的结合：氨基酸的保护作用 | Pooja Verma and Achintya Kumar Dutta | 2209.04865 | physics.chem-ph | 2023-04-26 |
| 低温缓冲气体电池中多普勒效应的测量 | Ayami Hiramoto, Masaaki Baba, Katsunari Enomoto, Kana Iwakuni, Susumu Kuma, Yuiki Takahashi, Reo Tobaru, and Yuki Miyamoto | 2211.09015 | physics.chem-ph | 2023-04-26 |
| 溶液中生物分子化学反应的理论：广义朗之万模态分析（GLMA） | Fumio Hirata | 2301.07343 | physics.chem-ph | 2023-04-26 |
| 重p区氧化物和卤素体系中紧凑的f基函数的重要性：与第二周期中紧凑的d函数的对应 | Nisha Mehta and Jan M. L. Martin | 2301.10098 | physics.chem-ph | 2023-04-26 |
| 局部分子轨道的对称化 | Jonas Greiner, Janus J. Eriksen | 2302.13654 | physics.chem-ph | 2023-04-26 |
| RNA前体诱导磁铁矿的手性诱发磁化 | S. Furkan Ozturk, Deb Kumar Bhowmick, Yael Kapon, Yutao Sang, Anil Kumar, Yossi Paltiel, Ron Naaman, and Dimitar D. Sasselov | 2304.09095 | physics.chem-ph | 2023-04-26 |
| 化学反应的熵和能量剖面 | Johannes C. B. Dietschreit and Dennis J. Diestler and Rafael G''omez-Bombarelli | 2304.10676 | physics.chem-ph | 2023-04-26 |
| 从明确连接的耦合-簇理论中计算F-12密度矩阵和累积量 | Aleksandra M. Tucholska, Marcin Modrzejewski and Robert Moszynski | 2304.11583 | physics.chem-ph | 2023-04-25 |
| 光谱的量子和经典嵌入模型的理论和数值比较 | Marina Jansen, Peter Reinholdt, Erik D. Hedeg{aa}rd, and Carolin K"onig | 2304.11682 | physics.chem-ph | 2023-04-25 |
| 锂离子电池非线性电化学阻抗谱的模型参数化 | T. L. Kirk (1 and 2), A. Lewis-Douglas (1 and 2), D. A. Howey (1 and 2), C. P. Please (1 and 2), S. J. Chapman (1 and 2) ((1) University of Oxford, (2) The Faraday Institution) | 2209.03961 | physics.chem-ph | 2023-04-24 |
| 分数电荷和分子尺寸一致性的密度泛函理论 | Jing Kong | 2208.05459 | physics.chem-ph | 2023-04-21 |
| 间分子CT激子使近红外吸收的非富勒烯受体在有效有机太阳能电池中实现纳秒级激发态寿命 | Xian-Kai Chen, Christopher C.S. Chan, Sudhi Mahadevan, Yu Guo, Guichuan Zhang, He Yan, Kam Sing Wong, Hin-Lap Yip, Jean-Luc Bredas, Sai Wing Tsang, Philip C.Y. Chow | 2304.09408 | physics.chem-ph | 2023-04-20 |