| 中文标题 | 作者 | 论文ID | 分类简称 | 发布时间 |
|---|---|---|---|---|
| 自适应采样配置相互作用方法的并行分布式内存实现 | David B. Williams-Young, Norm M. Tubman, Carlos Mejuto-Zaera, Wibe A. de Jong | 2303.05688 | physics.chem-ph | 2023-06-14 |
| 迁移学习的势能面：朝向CCSD(T)质量下气相微秒尺度分子动力学模拟 | Silvan K"aser and Markus Meuwly | 2303.11685 | physics.chem-ph | 2023-06-14 |
| 跨相关耦合簇方法。II. 分子系统 | Thomas Schraivogel, Evelin Martine Christlmaier, Pablo L''opez R''ios, Ali Alavi and Daniel Kats | 2303.12903 | physics.chem-ph | 2023-06-14 |
| 旋转水分子量子链的DMRG计算的优化基组 | Tobias Serwatka and Pierre-Nicholas Roy | 2304.09410 | physics.chem-ph | 2023-06-14 |
| 水与六方氮化硼界面的各向异性界面力场 | Zhicheng Feng (1), Zhangke Lei (1), Yuanpeng Yao (1), Jianxin Liu (1), Bozhao Wu (1), and Wengen Ouyang (1 and 2) ((1) Department of Engineering Mechanics, China. (2) State Key Laboratory of Water Resources & Hydropower Engineering Science, China.) | 2306.07687 | physics.chem-ph | 2023-06-14 |
| 气相中超快的内部转换和光致变色 | Myles C. Silfies, Arshad Mehmood, Grzegorz Kowzan, Edward G. Hohenstein, Benjamin G. Levine, Thomas K. Allison | 2306.05645 | physics.chem-ph | 2023-06-12 |
| 多重Davydov-D2变分方法在开放量子系统的热化中的应用 | Mantas Jakucionis, Darius Abramavicius | 2306.05714 | physics.chem-ph | 2023-06-12 |
| Riemannian信赖域方法用于最小化局部分子轨道的第四个中心矩 | Aliakbar Sepehri, Run R. Li, Mark R. Hoffmann | 2305.09791 | physics.chem-ph | 2023-06-09 |
| 关于分子尺度下纳米多孔材料中受限流体的De Gennes收窄 | Wanda Kellouai, Jean-Louis Barrat, Patrick Judeinstein, Marie Plazanet, Benoit Coasne | 2305.12810 | physics.chem-ph | 2023-06-09 |
| 等离子体过程对氮化物材料的蚀刻和生长的影响 | Yuri Barsukov | 2306.04789 | physics.chem-ph | 2023-06-09 |
| 镁离子（aq）如何与ATP（aq）相互作用？从液体喷射光电子能谱的角度观察 | Karen Mudryk, Chin Lee, Luk''av{s} Toman''ik, Sebastian Malerz, Florian Trinter, Uwe Hergenhahn, Daniel M. Neumark, Petr Slav''iv{c}ek, Stephen Bradforth, and Bernd Winter | 2306.05352 | physics.chem-ph | 2023-06-09 |
| 通过量子态集合重新审视均匀电子气 | Tim Gould and Stefano Pittalis | 2306.04023 | physics.chem-ph | 2023-06-08 |
| 冷却型CAS离子阱 - 具有环形电极的22极阱，用于天体化学 | Pavol Jusko, Miguel Jim''enez-Redondo, Paola Caselli | 2306.04245 | physics.chem-ph | 2023-06-08 |
| 2,3-二溴丁二烯与库仑结晶钙离子反应中的构象和态特异性效应 | Ardita Kilaj and Silvan K"aser and Jia Wang and Patrik Strav{n}''ak and Max Schwilk and Lei Xu and O. Anatole von Lilienfeld and Jochen K"upper and Markus Meuwly and Stefan Willitsch | 2303.11813 | physics.chem-ph | 2023-06-07 |
| 多维偏置在加速动力学中的优势：应用于乙酸酸性$pK_a$的计算 | Jiasen Guo (1), Alberto Albesa (1 and 2), Carlos Wexler (1) ((1) Department of Physics and Astronomy, University of Missouri, United States. (2) INIFTA, Universidad Nacional de La Plata, Argentina.) | 2306.03393 | physics.chem-ph | 2023-06-07 |
| 锂离子电池衰减的带有电解质和副反应的单粒子模型 | Ferran Brosa Planella, W. Dhammika Widanage | 2206.05078 | physics.chem-ph | 2023-06-06 |
| 结构约束限制自催化反应网络中最佳通量的范围 | Armand Despons, Yannick de Decker, David Lacoste | 2306.02366 | physics.chem-ph | 2023-06-06 |
| 方解石沉淀中经典和非经典结晶途径的定量化 | Zhongtian Zhang, Jiuyuan Wang | 2203.11731 | physics.chem-ph | 2023-06-05 |
| 等离子体介导的化学转化的分子动力学研究 | Xiaoyan Wu, Tammo van der Heide, Thomas Frauenheim, Sergei Tretiak, ChiYung Yam, Yu Zhang | 2211.12625 | physics.chem-ph | 2023-06-05 |
| 多参考系統中色散能量的高效計算：采用Cholesky分解。應用於激發態相互作用 | Micha{l} Hapka, Agnieszka Krzemi''nska, Marcin Modrzejewski, Micha{l} Przybytek, Katarzyna Pernal | 2306.01547 | physics.chem-ph | 2023-06-05 |
| 涉及循环过渡态的可逆单分子氢转移反应速率常数的评估 | Yi Sun | 2208.09420 | physics.chem-ph | 2023-06-02 |
| 利用多个Davydov D2方法对分子J和H聚集进行建模 | Mantas Jakuv{c}ionis, Agnius v{Z}ukas, Darius Abramaviv{c}ius | 2306.00429 | physics.chem-ph | 2023-06-02 |
| 使用压缩相干态检测分子聚集二次振动耦合效应 | Mantas Jakuv{c}ionis, Agnius v{Z}ukas, Darius Abramaviv{c}ius | 2306.00436 | physics.chem-ph | 2023-06-02 |
| 具有类似水结构特性的位-位相互作用二维模型 | Tangi Bar''e, Maxime Besserve, Tomaz Urbic and Aur''elien Perera | 2306.00907 | physics.chem-ph | 2023-06-02 |
| 单羟基醇微观结构中的电荷有序性影响 | Martina Pov{z}ar, Bernarda Lovrinv{c}evi''c and Aur''elien Perera | 2306.00925 | physics.chem-ph | 2023-06-02 |