| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 奇幻兴奋态优化结构及其发现位置 | Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton, and Martin Head-Gordon | 2308.06475 | physics.chem-ph | 2023-08-15 |
| 乙醇的解离电子附着动力学 | Sukanta Das, Suvasis Swain, and Vaibhav S. Prabhudesai | 2308.06662 | physics.chem-ph | 2023-08-15 |
| 化学反应的简化模型的热力学：PEA和QSSA | Liangrong Peng, Liu Hong | 2308.06770 | physics.chem-ph | 2023-08-15 |
| 力场分析软件与工具（FFAST）：在显微镜下评估机器学习力场 | Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko | 2308.06871 | physics.chem-ph | 2023-08-15 |
| 聚合物材料的膨胀和压缩理论 | P.M. Biesheuvel, H. Fan, and M. Elimelech | 2307.16146 | physics.chem-ph | 2023-08-14 |
| 基于数据的配体解离途径分类 | Dhiman Ray, Michele Parrinello | 2308.05752 | physics.chem-ph | 2023-08-14 |
| 有限磁场中的实时模拟产生的磁光旋转 | Benedicte Sverdrup Ofstad, Meilani Wibowo-Teale, H{aa}kon Emil Kristiansen, Einar Aurbakken, Marios Petros Kitsaras, {O}yvind Sigmundson Sch{o}yen, Eirill Hauge, Simen Kvaal, Stella Stopkowicz, Andrew M. Wibowo-Teale, Thomas Bondo Pedersen | 2308.06003 | physics.chem-ph | 2023-08-14 |
| G4-like复合从头算方法能够准确预测振动谐波频率吗？ | Emmanouil Semdalas and Jan M. L. Martin | 2308.06079 | physics.chem-ph | 2023-08-14 |
| CCSD(T)方法对水团簇的结合是否足够？以(H₂O)₆和(H₂O)₂₀的异构体为案例研究 | Golokesh Santra and Margarita Shepelenko and Emmanouil Semidalas and Jan M. L. Martin | 2308.06120 | physics.chem-ph | 2023-08-14 |
| 强耦合圆偏振光子：朝向场诱导手性选择性 | Rosario R. Riso, Enrico Ronca and Henrik Koch | 2308.06181 | physics.chem-ph | 2023-08-14 |
| 玻璃形成熔体的非线性物理老化敏感性 | Kevin Moch, Roland B"ohmer, and Catalin Gainaru | 2308.06238 | physics.chem-ph | 2023-08-14 |
| 液态金属分子剪刀 | Liangfei Duan, Tong Zhou, Huiqin Yang, Weihua Mu, Zhongshan Deng, Jing Liu and Qingju Liu | 2308.05383 | physics.chem-ph | 2023-08-11 |
| 非水离子对在分子动力学模拟中体现了包括电子极化的必要性 | Vojtech Kostal, Pavel Jungwirth, Hector Martinez-Seara | 2308.05482 | physics.chem-ph | 2023-08-11 |
| 分子极化子统计力学的实用指南 | Csaba F''abri | 2308.05610 | physics.chem-ph | 2023-08-11 |
| 首原理模拟揭示基底在高分辨率图像中对尖端增强拉曼散射的积极作用。 | Y. Litman, F. P. Bonaf''e, A. Akkoush, H. Appel, and M. Rossi | 2211.09475 | physics.chem-ph | 2023-08-10 |
| 使用费米-洛丁自相互作用修正方法减少无自相互作用密度泛函计算的复杂性 | Selim Romero, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope | 2308.04664 | physics.chem-ph | 2023-08-10 |
| 理解水和重水中振动极性态的性质 | Akhila Kadyan (1), Monu P. Suresh (1), Ben Johns (1) and Jino George (1), ((1) Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Mohali, Punjab, India) | 2308.04777 | physics.chem-ph | 2023-08-10 |
| 在环境条件下的液态水电冻 | Giuseppe Cassone and Fausto Martelli | 2308.04893 | physics.chem-ph | 2023-08-10 |
| 封装在硅中的氦纳米气泡的密度和压力 | N.C. Pyper, A.J.W. Thom, and Colm T. Whelan | 2212.06474 | physics.chem-ph | 2023-08-09 |
| 朝向自动化实验室：密度泛函理论在人工智能时代的核心角色 | Bing Huang, Guido Falk von Rudorff, O. Anatole von Lilienfeld | 2304.03272 | physics.chem-ph | 2023-08-09 |
| 具有缺陷哈密顿量的时变运动方程耦合簇模拟 | Stephen H. Yuwono and Brandon C. Cooper and Tianyuan Zhang and Xiaosong Li and A. Eugene DePrince III | 2305.06412 | physics.chem-ph | 2023-08-09 |
| CHDBrI$^+$ - 未来实验中具有巨大振动诱导的奇偶违规效应的有前途的候选体 | Eduardus, Yuval Shagam, Arie Landau, Shirin Faraji, Peter Schwerdtfeger, Anastasia Borschevsky, Luk''av{s} F. Pav{s}teka | 2306.09763 | physics.chem-ph | 2023-08-09 |
| 重元素系统的价层和核心态的近似运动方程耦合簇的性能 | Lo"ic Halbert and Andre Severo Pereira Gomes | 2307.01342 | physics.chem-ph | 2023-08-09 |
| 用兆电子伏特超快电子衍射研究硝基苯的解离途径 | Kareem Hegazy, James Cryan, Renkai Li, Ming-Fu Lin, Brian Moore, Pedro Nunes, Xiaozhe Shen, Stephen Weathersby, Jie Yang, Xijie Wang, Thomas Wolf | 2308.03996 | physics.chem-ph | 2023-08-09 |
| 锌电池中锰氧化物阴极的循环机理：基于理论的方法 | Niklas J. Herrmann, Holger Euchner, Axel Gro{ss}, Birger Horstmann | 2308.03352 | physics.chem-ph | 2023-08-08 |