| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 化学空间中QM性质的进化蒙特卡洛：电解质设计 | Konstantin Karandashev, Jan Weinreich, Stefan Heinen, Daniel Jose Arismendi Arrieta, Guido Falk von Rudorff, Kersti Hermansson, and O. Anatole von Lilienfeld | 2307.15563 | physics.chem-ph | 2023-07-31 |
| 探测2-碘噻吩在紫外光化学中的C-I键断裂：基-价瞬态吸收光谱学研究 | Benjamin W. Toulson, Diptarka Hait, Davide Faccial`a, Daniel M. Neumark, Stephen R. Leone, Martin Head-Gordon and Oliver Gessner | 2303.13467 | physics.chem-ph | 2023-07-28 |
| 理解腔量子电动力学中的极化子基态 | Tor S. Haugland, John P. Philbin, Tushar K. Ghosh, Ming Chen, Henrik Koch, and Prineha Narang | 2307.14822 | physics.chem-ph | 2023-07-28 |
| 使用紫外-可见光谱法测量钒电解液的总钒浓度和电荷状态的综合指南 | Ange A. Maurice, Alberto E. Quintero, Marcos Vera | 2307.15009 | physics.chem-ph | 2023-07-28 |
| DeepQMC：一个用于深度学习分子波函数变分优化的开源软件套件 | Zeno Sch"atzle and Bern''at Szab''o and Matu{e}j Mezera and Jan Hermann and Frank No''e | 2307.14123 | physics.chem-ph | 2023-07-27 |
| CASSCF响应方程的再探讨：一种简单高效的迭代算法 | Riccardo Alessandro, Ivan Giann`i, Federica Pes, Tommaso Nottoli, Filippo Lipparini | 2307.14257 | physics.chem-ph | 2023-07-27 |
| 频率相关的线性响应性质的相对论耦合簇理论在GPU加速计算架构中的公式化与实施 | Xiang Yuan and Loic Halbert and Johann Pototschnig and Anastasios Papadopoulos and Sonia Coriani and Lucas Visscher and Andre Severo Pereira Gomes | 2307.14296 | physics.chem-ph | 2023-07-27 |
| 重力场强度对化学反应速率的影响 | Mirza Wasif Baig | 1708.05285 | physics.chem-ph | 2023-07-26 |
| 过渡势耦合簇II：核心轨道占据数的优化 | Megan Simons and Devin A. Matthews | 2204.05425 | physics.chem-ph | 2023-07-26 |
| 氯（$^2$P）+ XCl $\to$ XCl + 氯（$^2$P）（X = H, D, Mu）反应在高精度基态势能面上的反应动力学 | Qiang Li, Mingjuan Yang, Hongwei Song, Yongle Li | 2303.11973 | physics.chem-ph | 2023-07-26 |
| 高斯过程回归自适应密度引导方法：面向较大分子的势能面计算 | Denis G. Artiukhin, Ian H. Godtliebsen, Gunnar Schmitz, Ove Christiansen | 2303.15188 | physics.chem-ph | 2023-07-26 |
| PhysNet遇见CHARMM：常规机器学习/分子力学模拟框架 | Kaisheng Song, Silvan K"aser, Kai T"opfer, Luis Itza Vazquez-Salazar and Markus Meuwly | 2304.12973 | physics.chem-ph | 2023-07-26 |
| 振动热浴配置相互作用与半随机扰动理论的谐振子或VSCF模态 | Henry K. Tran, Timothy C. Berkelbach | 2307.13246 | physics.chem-ph | 2023-07-26 |
| 二氟甲烷的价态和Rydberg态：通过从头计算相互作用和密度泛函计算的实验真空紫外光谱吸收和理论研究 | Michael H. Palmer, S{o}ren Vr{o}nning Hoffmann, Nykola C. Jones, Marcello Coreno, Monica de Simone, Cesare Grazioli | 2307.13354 | physics.chem-ph | 2023-07-26 |
| 电子连续态中的振动动力学 -- 迭代求解器 | Martina ''Cosi''cov''a, Jan Dvov{r}''ak and Martin v{C}''iv{z}ek | 2307.13483 | physics.chem-ph | 2023-07-26 |
| 基于图神经网络和Transformer的XANES数据分析方法 | Fei Zhan | 2205.04463 | physics.chem-ph | 2023-07-25 |
| 由多配置波函数理论推导出的DFT+U型强关联泛函 | Benjamin G. Janesko | 2305.07736 | physics.chem-ph | 2023-07-25 |
| $C\_{60} + C\_{60}^+$ 分子碰撞中的临时键电荷转移 | Jonathan Smucker, John A. Montgomery Jr, Mitchell Bredice, Michael G. Rozman, Emmanuel Yankson, Robin C^ot''e, Vasili Kharchenko | 2307.11912 | physics.chem-ph | 2023-07-25 |
| 时间反演路径采样加速动力学 | Zhirong Liu | 2307.12214 | physics.chem-ph | 2023-07-25 |
| 甲烷的超宽带相干喇曼光谱研究了其转动-振动$ \nu_2 $模式频谱 | Francesco Mazza, Ona Thornquist, Leonardo Castellanos, Thomas Butterworth, Cyril Richard (ICB), Vincent Boudon (ICB), Alexis Bohlin | 2307.12740 | physics.chem-ph | 2023-07-25 |
| 无序介质中的振动极化子输运 | Enes Suyabatmaz and Raphael F. Ribeiro | 2303.05474 | physics.chem-ph | 2023-07-21 |
| ReaxFF模拟银表面和纳米晶的自组装单分子层 | Adam Lahouari, Jean-Philip Piquemal, Johannes Richardi | 2307.10858 | physics.chem-ph | 2023-07-21 |
| 基于范围修正深度势模型的高效振动频率计算的机器学习方法 | Jitai Yang, Yang Cong, You Li, and Hui Li | 2303.15969 | physics.chem-ph | 2023-07-20 |
| CaCl₂水溶液电解质的溶剂化结构和离子动力学：基于元动力学和机器学习分子动力学模拟 | Zhou Yu and Lei Cheng | 2307.09565 | physics.chem-ph | 2023-07-20 |
| 非线性核心修正方法提高了无约束赝势的可迁移性和准确性。 | Wan-Lu Li, Kaixuan Chen, Elliot Rossomme, Martin Head-Gordon, Teresa Head-Gordon | 2307.09717 | physics.chem-ph | 2023-07-20 |