| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 纠缠耦合簇理论：精确自旋适应 | Sarai Dery Folkestad, Bendik St{o}a Sannes, and Henrik Koch | 2301.12228 | physics.chem-ph | 2023-05-22 |
| 密度和密度矩阵近似中具有非负筛选密度的有效局域势 | Thomas C. Pitts, Sofia Bousiadi, Nikitas I. Gidopoulos, Nektarios N. Lathiotakis | 2304.10875 | physics.chem-ph | 2023-05-22 |
| 金属表面反应化学中机器学习中的等变特征的重要性 | Wojciech G. Stark, Julia Westermayr, Oscar A. Douglas-Gallardo, James Gardner, Scott Habershon, Reinhard J. Maurer | 2305.10873 | physics.chem-ph | 2023-05-22 |
| 长短程信息传递：一种物理知识驱动的框架，用于捕捉可扩展分子动力学模拟中的非局部相互作用 | Yunyang Li, Yusong Wang, Lin Huang, Han Yang, Xinran Wei, Jia Zhang, Tong Wang, Zun Wang, Bin Shao, Tie-Yan Liu | 2304.13542 | physics.chem-ph | 2023-05-19 |
| 通过静电嵌入实现精确的第四代机器学习势能 | Tsz Wai Ko, Jonas A. Finkler, Stefan Goedecker, J"org Behler | 2305.10692 | physics.chem-ph | 2023-05-19 |
| 使用MARTINI力场对沸石酰咪唑酸盐-8进行粗粒化建模。 | Cecilia M. S. Alvares, Guillaume Maurin, Rocio Semino | 2302.04263 | physics.chem-ph | 2023-05-18 |
| 两组分 $GW$ 计算：立方尺度实现和顶点修正与部分自洽 $GW$ 变体的比较 | Arno F"orster, Erik van Lenthe, Edoardo Spadetto, Lucas Visscher | 2303.09979 | physics.chem-ph | 2023-05-18 |
| 基于复杂基函数的方程耦合簇理论计算的原子间和分子间库仑衰减速率 | Valentina Parravicini and Thomas-C. Jagau | 2305.10186 | physics.chem-ph | 2023-05-18 |
| TREXIO：一个用于量子化学的文件格式和库 | Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar, Micha{l} Hapka, Katarzyna Pernal, Ravindra Shinde, Edgar Josu''e Landinez Borda, Claudia Filippi, Kosuke Nakano, Otto Kohul''ak, Sandro Sorella, Pablo de Oliveira Castro, William Jalby, Pablo L''opez R{i}''os, Ali Alavi, and Anthony Scemama | 2302.14793 | physics.chem-ph | 2023-05-17 |
| 腔体点击化学：腔体催化的叠氮-炔烃环加成。 | Fabijan Pavosevic, Robert L. Smith, Angel Rubio | 2305.09496 | physics.chem-ph | 2023-05-17 |
| Perdew-Zunger自相互作用修正、DFT+U和Rung 3.5密度泛函的统一化 | Benjamin G. Janesko | 2206.07118 | physics.chem-ph | 2023-05-16 |
| 预计的混合密度泛函：方法和应用于核心电子电离 | Benjamin G. Janesko | 2210.07216 | physics.chem-ph | 2023-05-16 |
| 水介质中诱发的胞嘧啶形状共振引起的电子附加 | Pooja Verma, Madhubani Mukherjee and Achintya Kumar Dutta | 2305.00012 | physics.chem-ph | 2023-05-16 |
| 光致异构水凝胶的光-机械耦合理论，考虑分子链的分布状态 | Xinyu Liu and Qingsheng Yang and Wei Rao | 2305.08370 | physics.chem-ph | 2023-05-16 |
| 用离子辐射调控液体介质的酸度--超越pH的重新思考酸碱相关性 | Birk Fritsch, Andreas K"orner, Tha"is Couasnon, Roberts Blukis, Mehran Taherkhani, Liane G. Benning, Michael P. M. Jank, Erdmann Spieker, Andreas Hutzler | 2209.05331 | physics.chem-ph | 2023-05-15 |
| 一种分子中的纳米车和转子 | K. H. Au-Yeung, S. Sarkar, T. K"uhne, O. Aiboudi, D. A. Ryndyk, R. Robles, N. Lorente, F. Lissel, C. Joachim, F. Moresco | 2305.06791 | physics.chem-ph | 2023-05-12 |
| 奥卡姆剃刀原理在人工智能中的应用：化学空间中基于哈默特激发产物近似的粗粒化方法 | Marco Bragato, Guido Falk von Rudorff, O. Anatole von Lilienfeld | 2305.07010 | physics.chem-ph | 2023-05-12 |
| 耦合簇单激发和双激发模型的非绝热导数偶合元素 | Eirik F. Kj{o}nstad and Henrik Koch | 2301.13264 | physics.chem-ph | 2023-05-10 |
| 一维和二维晶格中具有位点随机性的短时粒子运动 | Bingyu Cui, Maxim Sukharev, Abraham Nitzan | 2303.02026 | physics.chem-ph | 2023-05-10 |
| 关于经典反应速率与布朗运动的首次问题 | Aihua Zhang and Sun Choi | 2208.06667 | physics.chem-ph | 2023-05-09 |
| 一般指数基组参数化：应用于时变双变量波函数 | Mads Greisen H{o}jlund, Alberto Zoccante, Ove Christiansen | 2303.17287 | physics.chem-ph | 2023-05-08 |
| 低密度非晶态冰中含有晶体冰颗粒 | Michael Benedict Davies, Alexander Rosu-Finsen, Christoph G. Salzmann, Angelos Michaelides | 2305.03057 | physics.chem-ph | 2023-05-08 |
| 精确和近似波函数的极化响应理论 | Matteo Castagnola, Rosario R. Riso, Alberto Barlini, Enrico Ronca, and Henrik Koch | 2305.03477 | physics.chem-ph | 2023-05-08 |
| 能否从含有每毫升百万个粒子的云中，测量40-100纳米气溶胶表面的振动总频率散射光谱？ | Arianna Marchioro (1), Thaddeus W. Golbek (2), Adam S. Chatterley (2), Tobias Weidner (2) and Sylvie Roke (1) ((1) Ecole Polytechnique F''ed''erale de Lausanne, (2) Aarhus University) | 2206.01470 | physics.chem-ph | 2023-05-04 |
| Born-Oppenheimer 分子动力学中的阴影能量泛函和势 | Anders M. N. Niklasson, Christian F. A. Negre | 2302.06703 | physics.chem-ph | 2023-05-03 |