日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains

M-Chem:一款跨越多个科学领域的分子模拟模块化软件包

Witek, Jagna; Heindel, Joseph P; Guan, Xingyi; Leven, Itai; Hao, Hongxia; Naullage, Pavithra; LaCour, Allen; Sami, Selim; Menger, M F S J; Cofer-Shabica, D Vale; Berquist, Eric; Faraji, Shirin; Epifanovsky, Evgeny; Head-Gordon, Teresa

Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit

利用occ-RI-K实现固体的快速精确交换:应用于具有接近基组极限的赝势的简单固体的组合优化范围分离混合泛函

Lee, Joonho; Rettig, Adam; Feng, Xintian; Epifanovsky, Evgeny; Head-Gordon, Martin

Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian

利用多时间步积分和重新校准的半经验QM/MM哈密顿量加速从头算量子力学和分子力学(QM/MM)分子动力学模拟

Pan, Xiaoliang; Van, Richard; Epifanovsky, Evgeny; Liu, Jian; Pu, Jingzhi; Nam, Kwangho; Shao, Yihan

Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

机器学习辅助的溶液相和酶促反应自由能模拟

Pan, Xiaoliang; Yang, Junjie; Van, Richard; Epifanovsky, Evgeny; Ho, Junming; Huang, Jing; Pu, Jingzhi; Mei, Ye; Nam, Kwangho; Shao, Yihan

Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors

在基于高斯轨道的周期性计算中逼近基组极限并实现可迁移性:纯密度泛函在简单半导体中的性能

Lee, Joonho; Feng, Xintian; Cunha, Leonardo A; Gonthier, Jérôme F; Epifanovsky, Evgeny; Head-Gordon, Martin

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

一种用于从头算QM/MM计算中长程静电作用的简化电荷投影方案

Pan, Xiaoliang; Nam, Kwangho; Epifanovsky, Evgeny; Simmonett, Andrew C; Rosta, Edina; Shao, Yihan

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

用于量子化学前沿领域的软件:Q-Chem 5 软件包发展概述

Epifanovsky, Evgeny; Gilbert, Andrew T B; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; White, Alec F; Coons, Marc P; Dempwolff, Adrian L; Gan, Zhengting; Hait, Diptarka; Horn, Paul R; Jacobson, Leif D; Kaliman, Ilya; Kussmann, Jörg; Lange, Adrian W; Lao, Ka Un; Levine, Daniel S; Liu, Jie; McKenzie, Simon C; Morrison, Adrian F; Nanda, Kaushik D; Plasser, Felix; Rehn, Dirk R; Vidal, Marta L; You, Zhi-Qiang; Zhu, Ying; Alam, Bushra; Albrecht, Benjamin J; Aldossary, Abdulrahman; Alguire, Ethan; Andersen, Josefine H; Athavale, Vishikh; Barton, Dennis; Begam, Khadiza; Behn, Andrew; Bellonzi, Nicole; Bernard, Yves A; Berquist, Eric J; Burton, Hugh G A; Carreras, Abel; Carter-Fenk, Kevin; Chakraborty, Romit; Chien, Alan D; Closser, Kristina D; Cofer-Shabica, Vale; Dasgupta, Saswata; de Wergifosse, Marc; Deng, Jia; Diedenhofen, Michael; Do, Hainam; Ehlert, Sebastian; Fang, Po-Tung; Fatehi, Shervin; Feng, Qingguo; Friedhoff, Triet; Gayvert, James; Ge, Qinghui; Gidofalvi, Gergely; Goldey, Matthew; Gomes, Joe; González-Espinoza, Cristina E; Gulania, Sahil; Gunina, Anastasia O; Hanson-Heine, Magnus W D; Harbach, Phillip H P; Hauser, Andreas; Herbst, Michael F; Hernández Vera, Mario; Hodecker, Manuel; Holden, Zachary C; Houck, Shannon; Huang, Xunkun; Hui, Kerwin; Huynh, Bang C; Ivanov, Maxim; Jász, Ádám; Ji, Hyunjun; Jiang, Hanjie; Kaduk, Benjamin; Kähler, Sven; Khistyaev, Kirill; Kim, Jaehoon; Kis, Gergely; Klunzinger, Phil; Koczor-Benda, Zsuzsanna; Koh, Joong Hoon; Kosenkov, Dimitri; Koulias, Laura; Kowalczyk, Tim; Krauter, Caroline M; Kue, Karl; Kunitsa, Alexander; Kus, Thomas; Ladjánszki, István; Landau, Arie; Lawler, Keith V; Lefrancois, Daniel; Lehtola, Susi; Li, Run R; Li, Yi-Pei; Liang, Jiashu; Liebenthal, Marcus; Lin, Hung-Hsuan; Lin, You-Sheng; Liu, Fenglai; Liu, Kuan-Yu; Loipersberger, Matthias; Luenser, Arne; Manjanath, Aaditya; Manohar, Prashant; Mansoor, Erum; Manzer, Sam F; Mao, Shan-Ping; Marenich, Aleksandr V; Markovich, Thomas; Mason, Stephen; Maurer, Simon A; McLaughlin, Peter F; Menger, Maximilian F S J; Mewes, Jan-Michael; Mewes, Stefanie A; Morgante, Pierpaolo; Mullinax, J Wayne; Oosterbaan, Katherine J; Paran, Garrette; Paul, Alexander C; Paul, Suranjan K; Pavošević, Fabijan; Pei, Zheng; Prager, Stefan; Proynov, Emil I; Rák, Ádám; Ramos-Cordoba, Eloy; Rana, Bhaskar; Rask, Alan E; Rettig, Adam; Richard, Ryan M; Rob, Fazle; Rossomme, Elliot; Scheele, Tarek; Scheurer, Maximilian; Schneider, Matthias; Sergueev, Nickolai; Sharada, Shaama M; Skomorowski, Wojciech; Small, David W; Stein, Christopher J; Su, Yu-Chuan; Sundstrom, Eric J; Tao, Zhen; Thirman, Jonathan; Tornai, Gábor J; Tsuchimochi, Takashi; Tubman, Norm M; Veccham, Srimukh Prasad; Vydrov, Oleg; Wenzel, Jan; Witte, Jon; Yamada, Atsushi; Yao, Kun; Yeganeh, Sina; Yost, Shane R; Zech, Alexander; Zhang, Igor Ying; Zhang, Xing; Zhang, Yu; Zuev, Dmitry; Aspuru-Guzik, Alán; Bell, Alexis T; Besley, Nicholas A; Bravaya, Ksenia B; Brooks, Bernard R; Casanova, David; Chai, Jeng-Da; Coriani, Sonia; Cramer, Christopher J; Cserey, György; DePrince, A Eugene 3rd; DiStasio, Robert A Jr; Dreuw, Andreas; Dunietz, Barry D; Furlani, Thomas R; Goddard, William A 3rd; Hammes-Schiffer, Sharon; Head-Gordon, Teresa; Hehre, Warren J; Hsu, Chao-Ping; Jagau, Thomas-C; Jung, Yousung; Klamt, Andreas; Kong, Jing; Lambrecht, Daniel S; Liang, WanZhen; Mayhall, Nicholas J; McCurdy, C William; Neaton, Jeffrey B; Ochsenfeld, Christian; Parkhill, John A; Peverati, Roberto; Rassolov, Vitaly A; Shao, Yihan; Slipchenko, Lyudmila V; Stauch, Tim; Steele, Ryan P; Subotnik, Joseph E; Thom, Alex J W; Tkatchenko, Alexandre; Truhlar, Donald G; Van Voorhis, Troy; Wesolowski, Tomasz A; Whaley, K Birgitta; Woodcock, H Lee 3rd; Zimmerman, Paul M; Faraji, Shirin; Gill, Peter M W; Head-Gordon, Martin; Herbert, John M; Krylov, Anna I

Molecular Magnetizabilities Computed Via Finite Fields: Assessing Alternatives to MP2 and Revisiting Magnetic Exaltations in Aromatic and Antiaromatic Species

利用有限场计算分子磁化率:评估 MP2 的替代方案并重新审视芳香族和反芳香族化合物的磁性增强

Stauch, Tim; Ganoe, Brad; Wong, Jonathan; Lee, Joonho; Rettig, Adam; Liang, Jiashu; Li, Jie; Epifanovsky, Evgeny; Head-Gordon, Teresa; Head-Gordon, Martin

Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals

高效实现混合和范围分离密度泛函的精确交换的恒等近似的原子对解析

Manzer, Samuel F; Epifanovsky, Evgeny; Head-Gordon, Martin