| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 哈特里-福克动能能超过精确动能吗？ | Steven Crisostomo, Mel Levy, Kieron Burke | 2206.11372 | physics.chem-ph | 2023-07-06 |
| 固体电解质中三维解析空间电荷层的有限元表述 | Stephan Sinzig, Thomas Hollweck, Christoph P. Schmidt, Wolfgang A. Wall | 2301.05949 | physics.chem-ph | 2023-07-06 |
| 通过从实时时间相关电子结构理论中推断偶极矩，实现高分辨率线性吸收光谱的成本效益 | Eirill Hauge, H{aa}kon Emil Kristiansen, Lukas Konecny, Marius Kadek, Michal Repisky and Thomas Bondo Pedersen | 2307.01511 | physics.chem-ph | 2023-07-06 |
| 光滑粒子网格Ewald积分随机Lanczos多体色散算法 | Pier P. Poier, Louis Lagard`ere, Jean-Philip Piquemal | 2307.02278 | physics.chem-ph | 2023-07-06 |
| 在全固态电池的电化学-机械模型中，将传输效应纳入薄涂层中的一种高效方法 | Stephan Sinzig, Christoph P. Schmidt, Wolfgang A. Wall | 2307.02424 | physics.chem-ph | 2023-07-06 |
| 再分配的布里渊-维格纳摄动理论与具有尺度一致的二阶相关能量 | Kevin Carter-Fenk and Martin Head-Gordon | 2303.06271 | physics.chem-ph | 2023-07-05 |
| HF三聚体：使用分子内和分子间本征态的压缩基进行HF拉伸激发的分子内和分子间振动态的12D全耦合量子计算 | Peter M. Felker and Zlatko Bav{c}i''c | 2305.07629 | physics.chem-ph | 2023-07-05 |
| 从第一性原理半经典动力学中的氨电子光谱的同位素效应 | =Eriks Kl=etnieks, Yannick Calvino Alonso, Jiv{r}''i J.L. Van''iv{c}ek | 2306.17633 | physics.chem-ph | 2023-07-04 |
| 修正的密度泛函理论与随机相位近似：在少量额外成本下提高准确性 | Daniel Graf and Alex J. W. Thom | 2307.00389 | physics.chem-ph | 2023-07-04 |
| 空腔量子电动力学中的分子范德华流体 | John P. Philbin, Tor S. Haugland, Tushar K. Ghosh, Enrico Ronca, Ming Chen, Prineha Narang, and Henrik Koch | 2209.07956 | physics.chem-ph | 2023-07-03 |
| 反对称扰动下的相对能量的偶数阶贡献消失 | O. Anatole von Lilienfeld and Giorgio Domenichini | 2306.16409 | physics.chem-ph | 2023-06-30 |
| 背景信号对动量成像的影响 | Sukanta Das, Suvasis Swain, Krishnendu Gope, Vishvesh Tadsare and Vaibhav S.Prabhudesai | 2306.16708 | physics.chem-ph | 2023-06-30 |
| 一个用于识别复杂材料和分子中等效原子的模糊分类框架 | King Chun Lai, Sebastian Matera, Christoph Scheurer, Karsten Reuter | 2306.15923 | physics.chem-ph | 2023-06-29 |
| 低缩放GW算法应用于扭曲的过渡金属二硫化物异质双层 | Maximilian Graml, Klaus Zollner, Daniel Hernang''omez-P''erez, Paulo E. Faria Junior, and Jan Wilhelm | 2306.16066 | physics.chem-ph | 2023-06-29 |
| 在Tamm-Dancoff近似下使用即时时间相关密度泛函理论的对称准经典模型 | Justin J. Talbot, Martin Head-Gordon, Stephen J. Cotton | 2209.11831 | physics.chem-ph | 2023-06-28 |
| 橙色类胡萝卜素蛋白中扭曲的类胡萝卜素不支持有效的分子内单线态裂解 | George A. Sutherland, James P. Pidgeon, Harrison Ka Hin Lee, Matthew S. Proctor, Andrew Hitchcock, Shuangqing Wang, Dimitri Chekulaev, Wing Chung Tsoi, Matthew P. Johnson, C. Neil Hunter and Jenny Clark | 2211.13439 | physics.chem-ph | 2023-06-28 |
| 冰的熔融领域尺寸和再结晶动力学的时间分辨X射线散射揭示 | Cheolhee Yang, Marjorie Ladd-Parada, Kyeongmin Nam, Sangmin Jeong, Seonju You, Alexander Sp"ah, Harshad Pathak, Tobias Eklund, Thomas J. Lane, Jae Hyuk Lee, Intae Eom, Minseok Kim, Katrin Amann- Winkel, Fivos Perakis, Anders Nilsson, and Kyung Hwan Kim | 2302.03368 | physics.chem-ph | 2023-06-28 |
| 尺寸依赖的晶格对称性破缺决定了钙钛矿纳米晶体的激子细微结构 | Daniel Weinberg, Yoonjae Park, David T. Limmer, Eran Rabani | 2303.00707 | physics.chem-ph | 2023-06-28 |
| 固体中估计自洽$GW$总能量的$GW$密度矩阵 | Adam Hassan Denawi, Fabien Bruneval, Marc Torrent, and Mauricio Rodr''iguez-Mayorga | 2304.13296 | physics.chem-ph | 2023-06-28 |
| 密度校正的DFT的新视角：为了一个充分的理由能得到更好的答案吗？ | Devin J. Hernandez, Adam Rettig, Martin Head-Gordon | 2306.15016 | physics.chem-ph | 2023-06-28 |
| 纳米颗粒生产中有利离子液体的计算选择的网络电亲和性 | Marta Bon, Debora Keller, Rolf Erni and Daniele Passerone | 2306.15066 | physics.chem-ph | 2023-06-28 |
| 整个元素周期表的化学键分析：能量分解和四组分相对论框架中的化学价自然轨道 | Diego Sorbelli and Paola Belanzoni and Loriano Storchi and Olivia Bizzarri and Beatrice Bizzarri and Edoardo Mosconi and Leonardo Belpassi | 2306.15386 | physics.chem-ph | 2023-06-28 |
| 强光-物质耦合下增强的激发能量转移：来自多尺度分子动力学模拟的洞察 | Ilia Sokolovskii, Ruth H. Tichauer, Dmitry Morozov, Johannes Feist, Gerrit Groenhof | 2209.07309 | physics.chem-ph | 2023-06-27 |
| 微流体燃料电池中浓度场的成像：作为质量传递表征平台 | Marine Garcia, Alain Sommier, Dominique Michau, G''erald Clisson, Jean-Christophe Batsale, St''ephane Chevalier | 2209.14704 | physics.chem-ph | 2023-06-27 |
| 聚合物涂层超级电容器的微观能量存储机制 | Weihang Gao, Teng Zhao, Shian Dong, Xingyi Huang, Zhenli Xu | 2302.09499 | physics.chem-ph | 2023-06-27 |