| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 超过2.0的极长C-C键被预测 | Eero J. J. Korpela, Jhonatas Carvalho, Hans Lischka, Miklos Kertesz | 2306.13997 | physics.chem-ph | 2023-06-27 |
| 离线化学检测和定量中高度稀释溶液的纳米提取大幅提高灵敏度 | Hongyan Wu, Quynh Nhu Le, Binglin Zeng, Xuehua Zhang | 2306.14860 | physics.chem-ph | 2023-06-27 |
| 解读基态分布对光解可观察量计算的影响 | Antonio Prlj and Daniel Hollas and Basile F. E. Curchod | 2304.03644 | physics.chem-ph | 2023-06-26 |
| 利用原位瞬态光学显微镜在(光)电催化剂中相关活性与缺陷 | Camilo A. Mesa, Michael Sachs, Ernest Pastor, Nicolas Gauriot, Alice J. Merryweather, Miguel A. Gomez-Gonzalez, Konstantin Ignatyev, Sixto Gim''enez, Akshay Rao, James R. Durrant and Raj Pandya | 2306.13401 | physics.chem-ph | 2023-06-26 |
| 结合机器学习和光谱学建模反应性原子+二原子碰撞 | Juan Carlos San Vicente Veliz, Julian Arnold, Raymond J. Bemish, Markus Meuwly | 2209.00379 | physics.chem-ph | 2023-06-23 |
| 在GPU上的电子结构的快速、密集Chebyshev求解器 | Joshua Finkelstein, Christian F. A. Negre, Jean-Luc Fattebert | 2306.12616 | physics.chem-ph | 2023-06-23 |
| 长程密度适配 | Qiming Sun | 2306.12764 | physics.chem-ph | 2023-06-23 |
| 纳米尺度下宏观均匀冰晶成核的极限 | John A. Hayton, Michael B. Davies, Thomas F. Whale, Angelos Michaelides, Stephen J. Cox | 2306.12903 | physics.chem-ph | 2023-06-23 |
| 使用中红外光频梳傅里叶变换光谱法测定$^{12}$CH$\_3$I的${u}\_1$带线位和强度 | Adrian Hj"alt''en, Aleksandra Foltynowicz, Ibrahim Sadiek | 2303.10066 | physics.chem-ph | 2023-06-22 |
| 双正交基上的跨相关选定构型相互作用和廉价的三体相关因子 | Abdallah Ammar, Anthony Scemama and Emmanuel Giner | 2306.10888 | physics.chem-ph | 2023-06-22 |
| 光学频率梳傅里叶变换光谱法在1250至1390 cm$^{-1}$范围内对甲醛的应用: 实验线列表和改进的MARVEL分析 | Matthias Germann, Adrian Hj"alt''en, Jonathan Tennyson, Sergei N. Yurchenko, Iouli E. Gordon, Christian Pett, Isak Silander, Karol Krzempek, Arkadiusz Hudzikowski, Aleksander G{l}uszek, Grzegorz Sobo''n, and Aleksandra Foltynowicz | 2306.12246 | physics.chem-ph | 2023-06-22 |
| 电环反应中的再杂化动力学实时成像揭示的过渡态最小值 | Yusong Liu, David M. Sanchez, Matthew R. Ware, Elio G. Champenois, Jie Yang, J. Pedro F. Nunes, Andrew Attar, Martin Centurion, James P. Cryan, Ruaridh G. Forbes, Kareem Hegazy, Matthias C. Hoffmann, Fuhao Ji, Ming-Fu Lin, Duan Luo, Sajib K. Saha, Xiaozhe Shen, Xijie Wang, Todd J. Mart''inez, Thomas J. A. Wolf | 2209.13691 | physics.chem-ph | 2023-06-21 |
| 研究激发态特定的扰动理论在Thiel集合上 | Rachel Clune and Jacqueline A. R. Shea and Tarini Hardikar and Harrison Tuckman and Eric Neuscamman | 2302.07240 | physics.chem-ph | 2023-06-21 |
| 弗洛凯工程下分子-金属界面的电子转移：速率常数和弗洛凯马库斯理论 | Yu Wang and Wenjie Dou | 2306.10219 | physics.chem-ph | 2023-06-21 |
| 光受体到反应中心的协同能量转移中的分子库仑耗散 | Saroj Barik, Nihar Ranjan Behera, Saurav Dutta, Y. Sajeev and G. Aravind | 2306.10263 | physics.chem-ph | 2023-06-21 |
| 基组误差无关的基于Sternheimer方程的原子RPA相关能量 | Hao Peng, Sixian Yang, Hong Jiang, Hongming Weng, and Xinguo Ren | 2306.11221 | physics.chem-ph | 2023-06-21 |
| 水和多孔材料中离子的化学势教程：电双层理论及离子体积和离子-离子静电相互作用的影响 | P. M. Biesheuvel | 2212.07851 | physics.chem-ph | 2023-06-16 |
| 用收敛的第一性原理Newns-Anderson化学吸附函数解释表面上的超快电子转移 | Simiam Ghan, Elias Diesen, Christian Kunkel, Karsten Reuter and Harald Oberhofer | 2303.11412 | physics.chem-ph | 2023-06-16 |
| 多参考代数图构造理论中的核激发态与X射线吸收光谱 | Ilia M. Mazin, Alexander Yu. Sokolov | 2305.03836 | physics.chem-ph | 2023-06-16 |
| 使用机器学习从低水平量子力学计算中高度准确地预测NMR化学位移 | Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L. Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon | 2306.08269 | physics.chem-ph | 2023-06-16 |
| 超越势能面基准测试：化学反应性的机器学习完整应用 | Xingyi Guan, Joseph Heindel, Taehee Ko, Chao Yang, Teresa Head-Gordon | 2306.08273 | physics.chem-ph | 2023-06-16 |
| 探测$eta$-发夹的未折叠构型使用草图映射 | Albert Ardevol, Gareth A. Tribello, Michele Ceriotti and Michele Parrinello | 2306.08429 | physics.chem-ph | 2023-06-16 |
| 在圆柱腔中探索内部原子的参数空间 | K. Panchagnula, A.J.W. Thom | 2306.08491 | physics.chem-ph | 2023-06-16 |
| 三维薄膜润滑的多尺度模拟 | Zuo-Bing Wu | 2306.08799 | physics.chem-ph | 2023-06-16 |
| TimeSOAP：通过时间变化的SOAP光谱追踪复杂分子系统中的高维度波动 | Cristina Caruso, Annalisa Cardellini, Martina Crippa, Daniele Rapetti, and Giovanni M. Pavan | 2302.09673 | physics.chem-ph | 2023-06-14 |