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Advanced Potential Energy Surfaces for Molecular Simulation.
Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao Y, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T. Albaugh A, et al. Among authors: dziedzic j. J Phys Chem B. 2016 Sep 22;120(37):9811-32. doi: 10.1021/acs.jpcb.6b06414. J Phys Chem B. 2016. PMID: 27513316 Free PMC article. Review.
Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes.
Elliott JD, Poli E, Scivetti I, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine ND, Mostofi AA, Skylaris CK, Haynes PD, Teobaldi G. Elliott JD, et al. Among authors: dziedzic j. Adv Sci (Weinh). 2016 Sep 13;4(2):1600153. doi: 10.1002/advs.201600153. eCollection 2017 Feb. Adv Sci (Weinh). 2016. PMID: 28251044 Free PMC article.
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.
Mao Y, Shao Y, Dziedzic J, Skylaris CK, Head-Gordon T, Head-Gordon M. Mao Y, et al. Among authors: dziedzic j. J Chem Theory Comput. 2017 May 9;13(5):1963-1979. doi: 10.1021/acs.jctc.7b00089. Epub 2017 May 1. J Chem Theory Comput. 2017. PMID: 28430427
These results are consistent with and further elucidate our findings in a previous study using a slightly different QM/AMOEBA model ( Dziedzic et al. J. Chem. Phys. 2016 , 145 , 124106 ). The implications of these results for further refinement of this model are als …
These results are consistent with and further elucidate our findings in a previous study using a slightly different QM/AMOEBA model ( Dzi …
68 results