Performance and Cost Assessment of Machine Learning Interatomic Potentials
Zuo, Yunxing, Chen, Chi, Li, Xiangguo, Deng, Zhi, Chen, Yiming, Behler, Jörg, Csányi, Gábor, Shapeev, Alexander V, Thompson, Aidan P, Wood, Mitchell A, Ong, Shyue Ping
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.01.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.01.2020)
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Developing a Fully Glycosylated Full-Length SARS-CoV‑2 Spike Protein Model in a Viral Membrane
Woo, Hyeonuk, Park, Sang-Jun, Choi, Yeol Kyo, Park, Taeyong, Tanveer, Maham, Cao, Yiwei, Kern, Nathan R, Lee, Jumin, Yeom, Min Sun, Croll, Tristan I, Seok, Chaok, Im, Wonpil
Published in The Journal of Physical Chemistry B (20.08.2020)
Published in The Journal of Physical Chemistry B (20.08.2020)
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Superhydrophobic Surfaces: Insights from Theory and Experiment
Parvate, Sumit, Dixit, Prakhar, Chattopadhyay, Sujay
Published in The journal of physical chemistry. B (27.02.2020)
Published in The journal of physical chemistry. B (27.02.2020)
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Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Santra, Golokesh, Sylvetsky, Nitai, Martin, Jan M. L.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.06.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.06.2019)
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Molecular Details of Protein Condensates Probed by Microsecond Long Atomistic Simulations
Zheng, Wenwei, Dignon, Gregory L, Jovic, Nina, Xu, Xichen, Regy, Roshan M, Fawzi, Nicolas L, Kim, Young C, Best, Robert B, Mittal, Jeetain
Published in The journal of physical chemistry. B (24.12.2020)
Published in The journal of physical chemistry. B (24.12.2020)
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Does SARS-CoV‑2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?
Nguyen, Hoang Linh, Lan, Pham Dang, Thai, Nguyen Quoc, Nissley, Daniel A, O’Brien, Edward P, Li, Mai Suan
Published in The Journal of Physical Chemistry B (27.08.2020)
Published in The Journal of Physical Chemistry B (27.08.2020)
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Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
Liakos, Dimitrios G, Guo, Yang, Neese, Frank
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.01.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.01.2020)
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Mechanisms of Airborne Infection via Evaporating and Sedimenting Droplets Produced by Speaking
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Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
Klauda, Jeffery B, Venable, Richard M, Freites, J. Alfredo, O’Connor, Joseph W, Tobias, Douglas J, Mondragon-Ramirez, Carlos, Vorobyov, Igor, MacKerell, Alexander D, Pastor, Richard W
Published in The journal of physical chemistry. B (17.06.2010)
Published in The journal of physical chemistry. B (17.06.2010)
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Experimental Realization of Diffusion with Stochastic Resetting
Tal-Friedman, Ofir, Pal, Arnab, Sekhon, Amandeep, Reuveni, Shlomi, Roichman, Yael
Published in The journal of physical chemistry letters (03.09.2020)
Published in The journal of physical chemistry letters (03.09.2020)
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Enhanced Thermal Stability in Perovskite Solar Cells by Assembling 2D/3D Stacking Structures
Lin, Yun, Bai, Yang, Fang, Yanjun, Chen, Zhaolai, Yang, Shuang, Zheng, Xiaopeng, Tang, Shi, Liu, Ye, Zhao, Jingjing, Huang, Jinsong
Published in The journal of physical chemistry letters (01.02.2018)
Published in The journal of physical chemistry letters (01.02.2018)
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CsPbBr3 Perovskite Nanocrystal Grown on MXene Nanosheets for Enhanced Photoelectric Detection and Photocatalytic CO2 Reduction
Pan, Aizhao, Ma, Xiaoqin, Huang, Shengying, Wu, Youshen, Jia, Mengjun, Shi, Yeming, Liu, Ya, Wangyang, Peihua, He, Ling, Liu, Yi
Published in The journal of physical chemistry letters (07.11.2019)
Published in The journal of physical chemistry letters (07.11.2019)
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