| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 分子氢中计算的X-X振转跃迁强度分析。 | V.G. Ushakov, S.A. Balashev, E.S. Medvedev | 2308.10085 | physics.chem-ph | 2023-08-22 |
| 基于能量的聚类：利用已知似然函数快速且稳健地对数据进行聚类 | Moritz Th"urlemann, Sereina Riniker | 2303.01104 | physics.chem-ph | 2023-08-21 |
| 非局域和非线性隐式电解质模型的发展与实施 | S M Rezwanul Islam, Foroogh Khezeli, Stefan Ringe, Craig Plaisance | 2307.04551 | physics.chem-ph | 2023-08-21 |
| 多样配体的结合自由能预测中，翻译：性能和分析的炼金转移方法 | Lieyang Chen, Yujie Wu, Chuanjie Wu, Ana Silveira, Woody Sherman, Huafeng Xu, Emilio Gallicchio | 2308.08671 | physics.chem-ph | 2023-08-21 |
| 教程：如何训练神经网络位势 | Alea Miako Tokita and J"org Behler | 2308.08859 | physics.chem-ph | 2023-08-21 |
| 原子性质导出的光谱常数：一种机器学习方法 | Mahmoud A. E. Ibrahim, X. LiU and J. P''erez-R''ios | 2308.08933 | physics.chem-ph | 2023-08-21 |
| 混合经典/机器学习力场用于精确描述分子凝聚相系统 | Moritz Th"urlemann, Sereina Riniker | 2308.08984 | physics.chem-ph | 2023-08-21 |
| 优化输运距离用于描述电子激发 | Annina Z. Lieberherr, Paola Gori-Giorgi and Klaas J. H. Giesbertz | 2308.09118 | physics.chem-ph | 2023-08-21 |
| 使用四分量相对论运动方程耦合簇期望值方法解析计算过渡偶极矩 | Tamoghna Mukhopadhyay, Sudipta Chakraborty, Somesh Chamoli, Malaya K. Nayak, and Achintya Kumar Dutta | 2308.09162 | physics.chem-ph | 2023-08-21 |
| 空腔对分子电离光谱的影响 | Csaba F''abri, G''abor J. Hal''asz, Lorenz S. Cederbaum, ''Agnes Vib''ok | 2308.09184 | physics.chem-ph | 2023-08-21 |
| Cu(110)上CO₂解离的奇特案例 | Saurabh Kumar Singh and Pranav R. Shirhatti | 2308.09355 | physics.chem-ph | 2023-08-21 |
| 利用新的耦合簇方法增强对液态水中X射线吸收的理解 | Sarai Dery Folkestad, Alexander C. Paul, Regina Paul, Sonia Coriani, Michael Odelius, Marcella Iannuzzi, Henrik Koch | 2308.09495 | physics.chem-ph | 2023-08-21 |
| 耦合簇谐振腔玻恩-奥本海默近似处理电子强耦合 | Sara Angelico, Tor S. Haugland, Enrico Ronca, Henrik Koch | 2308.09594 | physics.chem-ph | 2023-08-21 |
| 极化性太阳能电池中的架构优化极大地提高了反向偏置稳定性：聚合物载流子传输层的作用 | Fangyuan Jiang, Yangwei Shi, Tanka R. Rana, Daniel Morales, Isaac Gould, Declan P. McCarthy, Joel Smith, Grey Christoforo, Hannah Contreras, Stephen Barlow, Aditya D. Mohite, Henry Snaith, Seth R. Marder, J. Devin MacKenzie, Michael D. McGehee, David S. Ginger | 2308.08084 | physics.chem-ph | 2023-08-17 |
| 扩展集合分子动力学用于相态热力学 | Gang Seob Jung, Yoshihide Yoshimoto, Kwang Jin Oh, Shinji Tsuneyuki | 2308.08098 | physics.chem-ph | 2023-08-17 |
| 有机分子与量子点之间的强耦合实现高效光子上转换 | Kefu Wang (1), R. Peyton Cline (2), Joseph Schwan (3), Jacob M. Strain (4), Sean T. Roberts (4), Lorenzo Mangolini (3), Joel D. Eaves (2), Ming Lee Tang (1) ((1) Department of Chemistry, University of Utah, (2) Department of Chemistry, University of Colorado Boulder, (3) Department of Mechanical Engineering, University of California Riverside, (4) Department of Chemistry, The University of Texas at Austin) | 2206.14370 | physics.chem-ph | 2023-08-16 |
| 通过时间序列邻域重排检测复杂分子系统中的动态域和局部波动 | Martina Crippa, Annalisa Cardellini, Cristina Caruso, and Giovanni M. Pavan | 2212.12694 | physics.chem-ph | 2023-08-16 |
| 在Slater轨道基础上使用全构型相互作用得到的交换相关势 | Soumi Tribedi, Duy-Khoi Dang, Bikash Kanungo, Vikram Gavini, Paul M. Zimmerman | 2302.11999 | physics.chem-ph | 2023-08-16 |
| 方程运动耦合簇理论中粒子-粒子梯子项的稳健张量超收缩 | Avdhoot Datar, Devin A. Matthews | 2308.07569 | physics.chem-ph | 2023-08-16 |
| 基于汽车引擎盖变形行为的双组分粘合剂预固化过程的化学反应机制 | Jia Li, Jiao Li, Li Huang, Feng Gao, Chao Peng | 2308.07713 | physics.chem-ph | 2023-08-16 |
| 局部电子结构的性质 | Frederik {O}. Kjeldal and Janus J. Eriksen | 2308.07780 | physics.chem-ph | 2023-08-16 |
| $^{4}$He周围带电分子杂质的局部超固态表现 | Fabien Brieuc, Christoph Schran, Dominik Marx | 2011.07930 | physics.chem-ph | 2023-08-15 |
| 极化率在调节分子阳离子和阴离子之间的相互作用中发挥决定性作用 | Chase E. Herman and Arjun Valiya Parambathu and D. N. Asthagiri and Abraham M. Lenhoff | 2306.03851 | physics.chem-ph | 2023-08-15 |
| 二维分子聚集体的大规模随机模拟中的极化子 | Nadine Bradbury, Raphael Ribeiro, Justin R. Caram, Daniel Neuhauser | 2308.04385 | physics.chem-ph | 2023-08-15 |
| 开发机器学习潜能以同时捕捉经典和路径积分模拟中过剩质子和羟离子的动力学 | Austin O. Atsango, Tobias Morawietz, Ondrej Marsalek, and Thomas E. Markland | 2308.06348 | physics.chem-ph | 2023-08-15 |