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Journal of Chemical Theory and Computation|August 14, 2020
Chiral Four-Wave Mixing Signals with Circularly Polarized X-ray PulsesJérémy R Rouxel, Ahmadreza Rajabi, Shaul MukamelJournal of Chemical Theory and Computation|August 14, 2020
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative ApproachHugh G A Burton, Alex J W ThomJournal of Chemical Theory and Computation|August 14, 2020
Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon NanotubeKaihang Shi, Yifan Shen, Erik E Santiso, et al.Journal of Chemical Theory and Computation|August 16, 2020
Insights into the Kinetic Partitioning Folding Dynamics of the Human Telomeric G-Quadruplex from Molecular Simulations and Machine LearningYunqiang Bian, Feng Song, Jian Zhang, et al.Journal of Chemical Theory and Computation|June 28, 2012
Simulation of the opening and closing of Hsp70 chaperones by coarse-grained molecular dynamicsEwa Gołaś, Gia G Maisuradze, Patrick Senet, et al.Journal of Chemical Theory and Computation|July 4, 2012
Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR MeasurementsKyle A Beauchamp, Yu-Shan Lin, Rhiju Das, et al.Journal of Chemical Theory and Computation|January 25, 2014
Force Field for Peptides and Proteins based on the Classical Drude OscillatorPedro E M Lopes, Jing Huang, Jihyun Shim, et al.Journal of Chemical Theory and Computation|August 21, 2012
An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular MotionGuillaume Reinisch, Kenji Miki, Gérard L Vignoles, et al.Journal of Chemical Theory and Computation|August 21, 2012
Comparison of Secondary Structure Formation Using 10 Different Force Fields in Microsecond Molecular Dynamics SimulationsElio A Cino, Wing-Yiu Choy, Mikko KarttunenJournal of Chemical Theory and Computation|May 4, 2023
Hybrid Machine Learning-Enabled Potential Energy Model for Atomistic Simulation of Lithium Intercalation into Graphite from Plating to OverlithiationPo-Yu Yang, Yu-Hsuan Chiang, Chun-Wei Pao, et al.Pageof 1,140