| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 多位点反应动力学通过多片断密度矩阵嵌入 | Chenghan Li, Junjie Yang, Xing Zhang, Garnet Kin-Lic Chan | 2211.03728 | physics.chem-ph | 2023-04-19 |
| 从实验的二维太赫兹-红外-可见光谱中提取样品响应函数 | Pankaj Seliya, Mischa Bonn, Maksim Grechko | 2212.05593 | physics.chem-ph | 2023-04-19 |
| 分解化学空间：应用于原子能量的机器学习 | Frederik {O}. Kjeldal, Janus J. Eriksen | 2212.09489 | physics.chem-ph | 2023-04-19 |
| 增强采样在过渡态之后的能量剖面中的应用 | Juno Nam and YounJoon Jung | 2211.13394 | physics.chem-ph | 2023-04-18 |
| 有机半导体中部分非定域电荷输运的快速准确模拟：跳跃式动力学蒙特卡洛 | Jacob T. Willson, William Liu, Daniel Balzer, Ivan Kassal | 2211.16165 | physics.chem-ph | 2023-04-18 |
| 基于良好局域物理学的双杂化密度泛函，在GMTKN55数据库上表现出色 | Axel D. Becke, Golokesh Santra, and Jan M. L. Martin | 2301.01187 | physics.chem-ph | 2023-04-18 |
| 原子系统对外部场的普适机器学习响应 | Yaolong Zhang and Bin Jiang | 2304.07712 | physics.chem-ph | 2023-04-18 |
| 包括相对论和核运动效应的氦的三体势和第三维里系数 | Jakub Lang, Giovanni Garberoglio, Michal Przybytek, Malgorzata Jeziorska, Bogumil Jeziorski | 2304.07887 | physics.chem-ph | 2023-04-18 |
| 大数据遇见量子化学近似："$Delta$-机器学习方法" | Raghunathan Ramakrishnan and Pavlo O. Dral and Matthias Rupp and O. Anatole von Lilienfeld | 1503.04987 | physics.chem-ph | 2023-04-14 |
| 用普通电化学方法测量Nafion膜的平面导电性 | Jian-Wei Guo, Jian-Long Wang, Shang-kun Jiang, Li Li | 2304.06387 | physics.chem-ph | 2023-04-14 |
| STEOM-CCSD核三激发的跃迁矩 | Megan Simons, Devin A. Matthews | 2304.06583 | physics.chem-ph | 2023-04-14 |
| 大-$Z$原子中交换的局域密度近似的主要修正 | Nathan Argaman, Jeremy Redd, Antonio C. Cancio, and Kieron Burke | 2204.01030 | physics.chem-ph | 2023-04-13 |
| 面向大分子的线性扩展和化学准确的全局机器学习力场 | Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, Igor Poltavsky, Alexandre Tkatchenko | 2209.03985 | physics.chem-ph | 2023-04-13 |
| 共价连接的五环并联体中的异质单三重子分裂 | Woojae Kim, Naitik A. Panjwani, K. C. Krishnapriya, Kanad Majumder, Jyotishman Dasgupta, Robert Bittl, Satish Patil, Andrew J. Musser | 2304.05432 | physics.chem-ph | 2023-04-13 |
| 远距离相互作用：Mb中的氙迁移 | Haydar Taylan Turan, Eric Boittier, Markus Meuwly | 2209.03776 | physics.chem-ph | 2023-04-12 |
| C$_2$分子中的化学键合 | Alexander F. Sax | 2304.05169 | physics.chem-ph | 2023-04-12 |
| 分子的布隆过滤器 | Jorge Medina, Andrew D White | 2304.05386 | physics.chem-ph | 2023-04-12 |
| 三角计数规则：一种预测苯并多环烃磁性特性的方法 | Yuyi Yan, Fengru Zheng, Boyu Qie, Jiayi Lu, Hao Jiang, Zhiwen Zhu, Qiang Sun | 2209.05041 | physics.chem-ph | 2023-04-11 |
| 密度修正密度泛函理论框架中改进能量学的简单高效路径 | Daniel Graf and Alex J. W. Thom | 2304.04473 | physics.chem-ph | 2023-04-11 |
| 使用可氧化还原活性聚合物粘结剂对锂离子电池的影响 | Sathish Rajendran, Haoyu Liu, Stephen E. Trask, Baris Key, Andrew N. Jansen, and Marco-T. F. Rodrigues | 2304.04638 | physics.chem-ph | 2023-04-11 |
| 可扩展的混合深度神经网络/极化势生物分子模拟包括长程效应 | Th''eo Jaffrelot Inizan, Thomas Pl''e, Olivier Adjoua, Pengyu Ren, Hattice G"okcan, Olexandr Isayev, Louis Lagard`ere, Jean-Philip Piquemal | 2207.14276 | physics.chem-ph | 2023-04-10 |
| RABBITT光谱中的核运动理论 | Serguei Patchkovskii, Jakub Benda, Dominik Ertel, David Busto | 2209.06593 | physics.chem-ph | 2023-04-10 |
| 第一行过渡金属水合离子的$G_0W_0$电离势 | Daniel Mejia-Rodriguez, Alexander A. Kunitsa, John L. Fulton, Edoardo Apr`a, Niranjan Govind | 2304.03381 | physics.chem-ph | 2023-04-10 |
| 五个NH$\_3$/空气氧化机理的比较分析 | Shahid Rabbani, Dimitris M. Manias, Dimitrios C. Kyritsis and Dimitris A. Goussis | 2304.03549 | physics.chem-ph | 2023-04-10 |
| 电极在水电压效应研究中的作用 | Chunxiao Zheng, Sunmiao Fang, Weicun Chu, Jin Tan, Bingkun Tian, Xiaofeng Jiang, Wanlin Guo | 2304.03592 | physics.chem-ph | 2023-04-10 |