| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 确定任意组分系统中的液相多相平衡的凸包方法 | Quirin G"ottl, Jonathan Pirnay, Dominik G. Grimm, Jakob Burger | 2304.12025 | physics.chem-ph | 2023-06-01 |
| 一种基于从头计算的修正向量受限活性空间方法，用于过渡金属团簇的L边缘XAS和2p3d RIXS谱 | Seunghoon Lee, Huanchen Zhai, Garnet Kin-Lic Chan | 2305.08184 | physics.chem-ph | 2023-06-01 |
| DASH：用于部分电荷分配的动态基于注意力的子结构层次 | Marc T. Lehner, Paul Katzberger, Niels Maeder, Carl C. G. Schiebroek, Jakob Teetz, Gregory A. Landrum, Sereina Riniker | 2305.15981 | physics.chem-ph | 2023-06-01 |
| 密度泛函理论（DFT）和时间相关密度泛函理论研究非富勒烯体异质结有机太阳能电池受体分子端基导出物关键光学性质的化学和物理起源 | Taouali W, Alimi K, Nangraj A.S., Casida M.E | 2305.18085 | physics.chem-ph | 2023-06-01 |
| 自旋耦合聚类模拟阻抗激发的X射线拉曼散射 | Alice Balbi, Andreas S. Skeidsvoll and Henrik Koch | 2305.19942 | physics.chem-ph | 2023-06-01 |
| 水在无人区的电子衍射 | Constantin R. Kr"uger, Nathan J. Mowry, Gabriele Bongiovanni, Marcel Drabbels, Ulrich J. Lorenz | 2211.04419 | physics.chem-ph | 2023-05-31 |
| 纳米颗粒催化剂的计算机模拟特性研究 | Bj"orn Kirchhoff, Christoph Jung, Daniel Gaissmaier, Laura Braunwarth, Donato Fantauzzi and Timo Jacob | 2303.03746 | physics.chem-ph | 2023-05-31 |
| 利用耦合网格模拟Li||Bi液态金属电池的电位和物种分布 | Carolina Duczek, Norbert Weber, Omar E. Godinez-Brizuela, Tom Weier | 2211.12466 | physics.chem-ph | 2023-05-30 |
| 开壳层张量超收缩 | Tingting Zhao, Megan Simons, Devin A. Matthews | 2304.04040 | physics.chem-ph | 2023-05-30 |
| 揭示尖端增强分子能量转移机制 | Colin Coane, Marco Romanelli, Giulia Dall'Osto, Rosa Di Felice, Stefano Corni | 2305.17265 | physics.chem-ph | 2023-05-30 |
| 深层电子云活性与场活性关系 | Lu Xu and Qin Yang | 2305.17958 | physics.chem-ph | 2023-05-30 |
| 高C倍率下锂离子电池的快速、准确预测的简化电化学模型与形状函数 | Tianhan Gao, Wei Lu | 2305.18133 | physics.chem-ph | 2023-05-30 |
| 低频和高频振动通过强大的振动共振协同增强单重激子分裂 | Atandrita Bhattacharyya, Amitav Sahu, Sanjoy Patra and Vivek Tiwari | 2305.16861 | physics.chem-ph | 2023-05-29 |
| 正电子氯化物的产生：Ps与Cl$^{-}$之间的电荷交换反应研究 | K. L''ev^eque-Simon, A. Camper, R. Ta"ieb, J. Caillat, C. L''ev^eque, E. Giner | 2305.17078 | physics.chem-ph | 2023-05-29 |
| 电化学的数学模型：质量作用定律再探 | Shixin Xu, Robert Eisenberg, Zilong Song, Huaxiong Huang | 2305.12165 | physics.chem-ph | 2023-05-26 |
| 自旋回波小角中子散射中高斯链的真实空间相关函数 | Tengfei Cui, Xiangqiang Chu | 2305.15916 | physics.chem-ph | 2023-05-26 |
| 基于广义Born和可转移图神经网络的分子动力学模拟的隐式溶剂方法 | Paul Katzberger and Sereina Riniker | 2302.09321 | physics.chem-ph | 2023-05-25 |
| 原子神经网络的轻量级和高效张量敏感性 | Michael Chigaev, Justin S. Smith, Steven Anaya, Benjamin Nebgen, Matthew Bettencourt, Kipton Barros, Nicholas Lubbers | 2212.03195 | physics.chem-ph | 2023-05-24 |
| 多参考系统的混合随机构型相互作用-耦合簇方法 | Maria-Andreea Filip and Alex J. W. Thom | 2302.02159 | physics.chem-ph | 2023-05-24 |
| 复杂介质反应中的普适行为：低碰撞能量下S(1D)+o-D2 --> D + SD的动力学 | Manuel Lara, P. G. Jambrina, F. J. Aoiz | 2303.02097 | physics.chem-ph | 2023-05-24 |
| 环聚合物表面跳跃中的受挫跳跃：实时动力学和详细平衡 | Dil K. Limbu and Farnaz A. Shakib | 2305.13320 | physics.chem-ph | 2023-05-24 |
| 基于数据驱动的双电子约简密度矩阵理论中电子能量的精细化 | Grier M. Jones, Run. R. Li, A. Eugene DePrince III, Konstantinos D. Vogiatzis | 2305.12061 | physics.chem-ph | 2023-05-23 |
| 利用立体电子因素对长寿命过氧烷基自由基进行从头设计 | Saurabh Chandra Kandpal, Kgalaletso P. Otukile, Shweta Jindal, Salini Senthil, Cameron Matthews, Sabyasachi Chakraborty, Lyudmila V. Moskaleva, Raghunathan Ramakrishnan | 2305.12706 | physics.chem-ph | 2023-05-23 |
| 机器学习加速分子动力学预测的Cu-CHA催化剂中框架成分和NH3对Cu+扩散的影响 | Reisel Millan, Estefania Bello-Jurado, Manual Moliner, Mercedes Boronat, Rafael Gomez-Bombarelli | 2305.12896 | physics.chem-ph | 2023-05-23 |
| 不同版本某些知名度量指标的预测能力比较 | A. Bharali (1), Mohammad Essa Nazari (1), Amanullah Nabavi (2) ((1) Dibrugarh University, (2) Bamyan University) | 2305.13260 | physics.chem-ph | 2023-05-23 |