| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| AXₙ自旋系统中观察NMR耦合弛豫的脉冲序列 | Russell A. Brown | 2308.05108 | physics.chem-ph | 2023-09-01 |
| 用方向盘导航化学反应空间 | Miguel Steiner and Markus Reiher | 2308.16499 | physics.chem-ph | 2023-09-01 |
| 复杂分子系统中微观结构动态关系的机器学习 | Martina Crippa, Annalisa Cardellini, Matteo Cioni, G''abor Cs''anyi, and Giovanni M. Pavan | 2308.16829 | physics.chem-ph | 2023-09-01 |
| DFT强相互作用极限下的大Z原子：对梯度展开和Lieb-Oxford界限的影响 | Kimberly J. Daas, Derk P. Kooi, Tarik Benyahia, Michael Seidl, Paola Gori-Giorgi | 2211.07512 | physics.chem-ph | 2023-08-31 |
| 从其完全核置换-反演群的商空间上复制反应路径图形状空间 | Hiroshi Teramoto, Takuya Saito, Masamitsu Aoki, Burai Murayama, Masato Kobayashi, Takenobu Nakamura, Tetsuya Taketsugu | 2305.08072 | physics.chem-ph | 2023-08-31 |
| 精确确定激发能量：一种双指数耦合簇理论的运动方程方法 | Anish Chakraborty and Pradipta Kumar Samanta and Rahul Maitra | 2308.15506 | physics.chem-ph | 2023-08-31 |
| 基于Ab-Initio的热力学循环伏安图的建模：溴化物溶液中Ag(100)的基准研究 | Nicolas Bergmann (1), Nicolas G H"ormann (1) and Karsten Reuter (1) ((1) Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany ) | 2308.15941 | physics.chem-ph | 2023-08-31 |
| 单原子气体与固体纳米结构之间的非玻尔兹曼热传递 | Malte D"ontgen, K. Alexander Heufer | 2308.16087 | physics.chem-ph | 2023-08-31 |
| 化学中光-物质相互作用的理论与建模：现状与未来 | Braden M. Weight and Xinyang Li and Yu Zhang | 2303.10111 | physics.chem-ph | 2023-08-30 |
| 高效的时变振动耦合集团计算：在双模耦合水平上使用时变基组——完全和混合TDMVCC[2] | Andreas Buchgraitz Jensen, Mads Greisen H{o}jlund, Alberto Zoccante, Niels Kristian Madsen and Ove Christiansen | 2308.15245 | physics.chem-ph | 2023-08-30 |
| CCSD(T)后修正对键长和振动频率的影响：$Lambda$的力量 | Maciej Spiegel and Emmanouil Semidalas and Jan M. L. Martin and Megan R. Bentley and John F. Stanton | 2307.14694 | physics.chem-ph | 2023-08-29 |
| 对《相对论分子轨道理论中的量子电动力学哈密顿量的理论考察》[J. Chem. Phys. 159, 054105 (2023)]一文的评论 | Wenjian Liu | 2308.14011 | physics.chem-ph | 2023-08-29 |
| 反渗透搅拌池几何形态下，浓度极化效应的指数定律的普遍有效性，包括对1:1盐溶液的活度修正 | P.M. Biesheuvel, S. Porada, I. Ryzhkov, and M. Elimelech | 2308.14233 | physics.chem-ph | 2023-08-29 |
| 惯性对扩散受影响的反应的持久效应：理论方法与应用 | Sangyoub Lee, Sergey D. Traytak, and Kazuhiko Seki | 2308.14344 | physics.chem-ph | 2023-08-29 |
| 表面跃迁，电子转动因子，电子旋转因子，动量守恒和尺寸一致性 | Vishikh Athavale, Xuezhi Bian, Zhen Tao, Yanze Wu, Tian Qiu, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik | 2308.14621 | physics.chem-ph | 2023-08-29 |
| 任意多孔网络中电双层充电的基尔霍夫定律 | Filipe Henrique, Pawel J. Zuk and Ankur Gupta | 2308.13100 | physics.chem-ph | 2023-08-28 |
| 有机半导体中部分非局域电荷分离的快速准确模拟 | Jacob T. Willson, Daniel Balzer, Ivan Kassal | 2308.13194 | physics.chem-ph | 2023-08-28 |
| 双连通矩展方法：用于量子化学的可行近似Horn-Weinstein方法 | Brad Ganoe, Martin Head-Gordon | 2308.12633 | physics.chem-ph | 2023-08-25 |
| 单原子催化剂上pH依赖的氧还原性能解析：从单一-Sabatier最优到双重Sabatier最优 | Di Zhang, Zhuyu Wang, Fangzhou Liu, Peiyun Yi, Linfa Peng, Yuan Chen, Li Wei, Hao Li | 2308.11182 | physics.chem-ph | 2023-08-23 |
| 用最小的多层机器学习（M3L）减少训练数据需求 | Stefan Heinen and Danish Khan and Guido Falk von Rudorff and Konstantin Karandashev and Daniel Jose Arismendi Arrieta and Alastair J. A. Price and Surajit Nandi and Arghya Bhowmik and Kersti Hermansson and O. Anatole von Lilienfeld | 2308.11196 | physics.chem-ph | 2023-08-23 |
| 四维时空原子级人工智能模型 | Fuchun Ge, Lina Zhang, Yi-Fan Hou, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral | 2308.11311 | physics.chem-ph | 2023-08-23 |
| $z$:1离子溶液的活度系数与盐浓度的立方根成比例 | P.M. Biesheuvel | 2012.12194 | physics.chem-ph | 2023-08-22 |
| 时间相关方程耦合簇理论的近似指数积分器 | David B. Williams-Young, Stephen Yuwono, A. Eugene DePrince III, Chao Yang | 2305.07592 | physics.chem-ph | 2023-08-22 |
| 钋(IV)的激发态：钋（IV）自由离子以及裸核和溶剂化的[PoCl5]^-和[PoCl6]^{2-}络合物中的电子相关性和自旋轨道耦合 | Nadiya Zhutova, Florent R''eal, Eric Renault, Val''erie Vallet, R''emi Maurice | 2307.06773 | physics.chem-ph | 2023-08-22 |
| 双共振光谱中的极化依赖强度比 | Kevin K. Lehmann | 2308.09828 | physics.chem-ph | 2023-08-22 |