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Gustavo Cárdenas, Jesús Lucia‐Tamudo, Henar Mateo‐delaFuente, Vito F. Palmisano, Nuria Anguita‐Ortiz, Lorena Ruano, Álvaro Pérez‐Barcia, Sergio Díaz‐Tendero, Marcos Mandado & Juan J. Nogueira. (2022)
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Shengheng Yan, Binju Wang & Hai Lin. (2023) Tracking the Delocalized Proton in Concerted Proton Transfer in Bulk Water. Journal of Chemical Theory and Computation 19:2, pages 448-459.
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Elvar Örn Jónsson, Soroush Rasti, Marta Galynska, Jörg Meyer & Hannes Jónsson. (2022)
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Shaofeng Yue, Junqing Zhao, Yi Sun, Hongwei Niu, Huyang Li, Yuhang Jing & N. R. Aluru. (2022)
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Kimichi Suzuki & Satoshi Maeda. (2022) Multistructural microiteration combined with QM/MM-ONIOM electrostatic embedding. Physical Chemistry Chemical Physics 24:27, pages 16762-16773.
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Christian Vorwerk, Nan Sheng, Marco Govoni, Benchen Huang & Giulia Galli. (2022) Quantum embedding theories to simulate condensed systems on quantum computers. Nature Computational Science 2:7, pages 424-432.
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Vyshnavi Vennelakanti, Azadeh Nazemi, Rimsha Mehmood, Adam H. Steeves & Heather J. Kulik. (2022) Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins. Current Opinion in Structural Biology 72, pages 9-17.
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Xiao‐Hui Yang, Yong‐Bin Zhuang, Jia‐Xin Zhu, Jia‐Bo Le & Jun Cheng. (2021) Recent progress on multiscale modeling of electrochemistry. WIREs Computational Molecular Science 12:1.
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Bilal Shaker, Sajjad Ahmad, Jingyu Lee, Chanjin Jung & Dokyun Na. (2021) In silico methods and tools for drug discovery. Computers in Biology and Medicine 137, pages 104851.
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Jia-Bo Le, Xiao-Hui Yang, Yong-Bin Zhuang, Mei Jia & Jun Cheng. (2021) Recent Progress toward Ab Initio Modeling of Electrocatalysis. The Journal of Physical Chemistry Letters 12:37, pages 8924-8931.
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Joani Mato, Adam W. Duster, Emilie B. Guidez & Hai Lin. (2021) Adaptive-Partitioning Multilayer Dynamics Simulations: 1. On-the-Fly Switch between Two Quantum Levels of Theory. Journal of Chemical Theory and Computation 17:9, pages 5456-5465.
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Jonathan R. Church, Aditya G. Rao, Avishai Barnoy, Christian Wiebeler & Igor Schapiro. 2021. QM/MM Studies of Light-responsive Biological Systems. QM/MM Studies of Light-responsive Biological Systems
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A. Annam Renita & V. Sivasubramanian. (2020) Application of computational chemistry for adsorption studies on metal–organic frameworks used for carbon capture. Physical Sciences Reviews 5:2.
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Asmus Ougaard Dohn, Elvar Örn Jónsson & Hannes Jónsson. (2019)
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Elvar Örn Jónsson, Asmus Ougaard Dohn & Hannes Jónsson. (2019)
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Alexander Punter, Paola Nava & Yannick Carissan. (2019)
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Adam W. Duster & Hai Lin. (2019) Tracking Proton Transfer through Titratable Amino Acid Side Chains in Adaptive QM/MM Simulations. Journal of Chemical Theory and Computation 15:11, pages 5794-5809.
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Boyi Zhang, Doaa Altarawy, Taylor Barnes, Justin M. Turney & Henry F. SchaeferIIIIII. (2019) Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods. Journal of Chemical Theory and Computation 15:8, pages 4362-4373.
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Vasudevan RameshMaria Reif & Martin Zacharias. 2019. Biomolecular and Bioanalytical Techniques. Biomolecular and Bioanalytical Techniques
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Adam W. Duster, Christina M. Garza, Baris O. Aydintug, Mikias B. Negussie & Hai Lin. (2019) Adaptive Partitioning QM/MM for Molecular Dynamics Simulations: 6. Proton Transport through a Biological Channel. Journal of Chemical Theory and Computation 15:2, pages 892-905.
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Adam Duster, Chun-Hung Wang & Hai Lin. (2018) Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes. Molecules 23:9, pages 2170.
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Chun-Hung Wang, Adam W. Duster, Baris O. Aydintug, MacKenzie G. Zarecki & Hai Lin. (2018) Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study. Frontiers in Chemistry 6.
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Adam W. Duster & Hai Lin. (2017) Restrained Proton Indicator in Combined Quantum-Mechanics/Molecular-Mechanics Dynamics Simulations of Proton Transfer through a Carbon Nanotube. The Journal of Physical Chemistry B 121:36, pages 8585-8592.
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Lin Shen, Jingheng Wu & Weitao Yang. (2016) Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks. Journal of Chemical Theory and Computation 12:10, pages 4934-4946.
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Jelle M. Boereboom, Raffaello Potestio, Davide Donadio & Rosa E. Bulo. (2016) Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials. Journal of Chemical Theory and Computation 12:8, pages 3441-3448.
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Sudhir K. Sahoo & Nisanth N. Nair. (2016)
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