未登录 A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits 量子计算在量子化学中的应用：基于25-100逻辑量子比特的视角 Alexeev, Yuri; Batista, Victor S.; Bauman, Nicholas; Bertels, Luke; Claudino, Daniel; Dutta, Rishab; Gagliardi, Laura; Godwin, Scott; Govind, Niranjan; Head-Gordon, Martin; Hermes, Matthew R.; Kowalski, Karol; Li, Ang; Liu, Chenxu; Liu, Junyu; Liu, Ping; Garcia-Lastra, Juan M.; Mejia-Rodriguez, Daniel; Mueller, Karl; Otten, Matthew; Peng, Bo; Raugas, Mark; Reiher, Markus; Rigor, Paul; Shaw, Wendy J.; Van Schilfgaarde, Mark; Vegge, Tejs; Zhang, Yu; Zheng, Muqing; Zhu, Linghua 分享 收藏
Formation, chemical evolution and solidification of the dense liquid phase of calcium (bi)carbonate 碳酸钙 (bi) 致密液相的形成，化学演化和固化 Jin, Biao; Chen, Ying; Pyles, Harley; Baer, Marcel D.; Legg, Benjamin A.; Wang, Zheming; Washton, Nancy M.; Mueller, Karl T.; Baker, David; Schenter, Gregory K.; Mundy, Christopher J.; De Yoreo, James J. 分享 收藏
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Structural and chemical evolutions of a magnesium vanadium oxide cathode under electrochemical cycling in magnesium batteries 镁钒氧化物正极在镁电池电化学循环下的结构和化学演变 Nguyen, Dan-Thien; Prabhakaran, Venkateshkumar; Kovarik, Libor; Alexander, Grant; Cabana, Jordi; Connell, Justin G.; Hu, Jian Zhi; Shutthanandan, Vaithiyalingam; Sivakumar, Bhuvaneswari Modachur; Mueller, Karl T.; Murugesan, Vijayakumar 分享 收藏
Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation 利用机器学习和云高性能计算加速计算材料发现: 从大规模筛选到实验验证 Chen, Chi; Nguyen, Dan Thien; Lee, Shannon J.; Baker, Nathan A.; Karakoti, Ajay S.; Lauw, Linda; Owen, Craig; Mueller, Karl T.; Bilodeau, Brian A.; Murugesan, Vijayakumar; Troyer, Matthias 分享 收藏
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From Bulk to Interface: Solvent Exchange Dynamics and Their Role in Ion Transport and the Interfacial Model of Rechargeable Magnesium Batteries 从本体到界面: 溶剂交换动力学及其在离子传输中的作用和可充电镁电池的界面模型 Chen, Ying; Atwi, Rasha; Nguyen, Dan Thien; Bazak, J. David; Hahn, Nathan T.; Ryu, Jaegeon; Sears, Jesse A.; Han, Kee Sung; Song, Minyung; Li, Zheng; Karkamkar, Abhijeet J.; Hu, Jian Zhi; Zavadil, Kevin R.; Rajput, Nav Nidhi; Mueller, Karl T.; Murugesan, Vijayakumar 分享 收藏
A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy 美国对关闭碳循环以使难以电气化的经济部分僵化的观点 Shaw, Wendy J.; Kidder, Michelle K.; Bare, Simon R.; Delferro, Massimiliano; Morris, James R.; Toma, Francesca M.; Senanayake, Sanjaya D.; Autrey, Tom; Biddinger, Elizabeth J.; Boettcher, Shannon; Bowden, Mark E.; Britt, Phillip F.; Brown, Robert C.; Bullock, R. Morris; Chen, Jingguang G.; Daniel, Claus; Dorhout, Peter K.; Efroymson, Rebecca A.; Gaffney, Kelly J.; Gagliardi, Laura; Harper, Aaron S.; Heldebrant, David J.; Luca, Oana R.; Lyubovsky, Maxim; Male, Jonathan L.; Miller, Daniel J.; Prozorov, Tanya; Rallo, Robert; Rana, Rachita; Rioux, Robert M.; Sadow, Aaron D.; Schaidle, Joshua A.; Schulte, Lisa A.; Tarpeh, William A.; Vlachos, Dionisios G.; Vogt, Bryan D.; Weber, Robert S.; Yang, Jenny Y.; Arenholz, Elke; Helms, Brett A.; Huang, Wenyu; Jordahl, James L.; Karakaya, Canan; Kian, Kourosh (Cyrus); Kothandaraman, Jotheeswari; Lercher, Johannes; Liu, Ping; Malhotra, Deepika; Mueller, Karl T.; O'Brien, Casey P.; Palomino, Robert M.; Qi, Long; Rodriguez, Jose A.; Rousseau, Roger; Russell, Jake C.; Sarazen, Michele L.; Sholl, David S.; Smith, Emily A.; Stevens, Michaela Burke; Surendranath, Yogesh; Tassone, Christopher J.; Tran, Ba; Tumas, William; Walton, Krista S. 分享 收藏
An integrated high-throughput robotic platform and active learning approach for accelerated discovery of optimal electrolyte formulations (vol 15, 2757, 2024) 集成的高通量机器人平台和主动学习方法，可加速发现最佳电解质配方 (第15卷，2757，2024) Noh, Juran; Doan, Hieu A.; Job, Heather; Robertson, Lily A.; Zhang, Lu; Assary, Rajeev S.; Mueller, Karl; Murugesan, Vijayakumar; Liang, Yangang 分享 收藏
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Stable Cycling of Mg Metal Anodes by Regulating the Reactivity of Mg2+ Solvation Species 通过调节Mg2溶剂化物种的反应性来稳定Mg金属阳极的循环 Li, Zheng; Nguyen, Dan-Thien; Bazak, J. David; Han, Kee Sung; Chen, Ying; Prabhakaran, Venkateshkumar; Le, Thuy Thanh; Cheng, Zezhen; Song, Minyung; Pol, Vilas G.; Mueller, Karl T.; Murugesan, Vijayakumar 分享 收藏
Understanding the Surprising Ionic Conductivity Maximum in Zn(TFSI)2 Water/Acetonitrile Mixture Electrolytes 了解Zn(TFSI)2水/乙腈混合电解质中令人惊讶的离子电导率最大值 Zhang, Yong; Carino, Emily; Hahn, Nathan T.; Becknell, Nigel; Mars, Julian; Han, Kee Sung; Mueller, Karl T.; Toney, Michael; Maginn, Edward J.; Tepavcevic, Sanja 分享 收藏
Electrolyte Reactivity on the MgV2O4 Cathode Surface Jeong, Heonjae; Nguyen, Dan-Thien; Yang, Yingjie; Buchholz, D. Bruce; Evmenenko, Guennadi; Guo, Jinghua; Yang, Feipeng; Redfern, Paul C.; Hu, Jian Zhi; Mueller, Karl T.; Klie, Robert; Murugesan, Vijayakumar; Connell, Justin; Prabhakaran, Venkateshkumar; Cheng, Lei 分享 收藏
A Perspective on Sustainable Computational Chemistry Software Development and Integration Di Felice, Rosa; Mayes, Maricris L.; Richard, Ryan M.; Williams-Young, David B.; Chan, Garnet Kin-Lic; de Jong, Wibe A.; Govind, Niranjan; Head-Gordon, Martin; Hermes, Matthew R.; Kowalski, Karol; Li, Xiaosong; Lischka, Hans; Mueller, Karl T.; Mutlu, Erdal; Niklasson, Anders M. N.; Pederson, Mark R.; Peng, Bo; Shepard, Ron; Valeev, Edward F.; van Schilfgaarde, Mark; Vlaisavljevich, Bess; Windus, Theresa L.; Xantheas, Sotiris S.; Zhang, Xing; Zimmerman, Paul M. 分享 收藏
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Coordination-Dependent Chemical Reactivity of TFSI Anions at a Mg Metal Interface Prabhakaran, Venkateshkumar; Agarwal, Garvit; Howard, Jason D.; Wi, Sungun; Shutthanandan, Vaithiyalingam; Nguyen, Dan-Thien; Soule, Luke; Johnson, Grant E.; Liu, Yi-Sheng; Yang, Feipeng; Feng, Xuefei; Guo, Jinghua; Hankins, Kie; Curtiss, Larry A.; Mueller, Karl T.; Assary, Rajeev S.; Murugesan, Vijayakumar 分享 收藏
Ammonium enables reversible aqueous Zn battery chemistries by tailoring the interphase 铵通过定制界面实现可逆的水性锌电池化学 Ma, Lin; Pollard, Travis P.; Zhang, Yong; Schroeder, Marshall A.; Ren, Xiaoming; Han, Kee Sung; Ding, Michael S.; Cresce, Arthur V.; Atwater, Terrill B.; Mars, Julian; Cao, Longsheng; Steinru, Hans-Georg; Mueller, Karl T.; Toney, Michael F.; Hourwitz, Matt; Fourkas, John T.; Maginn, Edward J.; Wang, Chunsheng; Borodin, Oleg; Xu, Kang 分享 收藏
Understanding the Solvation-Dependent Properties of Cyclic Ether Multivalent Electrolytes Using High-Field NMR and Quantum Chemistry Hu, Jian Zhi; Jaegers, Nicholas R.; Hahn, Nathan T.; Hu, Wenda; Han, Kee Sung; Chen, Ying; Sears, Jesse A.; Murugesan, Vijayakumar; Zavadil, Kevin R.; Mueller, Karl T. 分享 收藏
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