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المؤلفون: Jia-Ning Wang, Yuanfei Xue, Pengfei Li, Xiaoliang Pan, Meiting Wang, Yihan Shao, Yan Mo, Ye Mei
المصدر: The Journal of Physical Chemistry Letters. 14:4866-4875
مصطلحات موضوعية: General Materials Science, Physical and Theoretical Chemistry
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::e7d1aabbbf999def1cd68d90185016e7Test
https://doi.org/10.1021/acs.jpclett.3c00671Test -
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المؤلفون: Xiaoliang Pan, Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam, Yihan Shao
المصدر: The Journal of Physical Chemistry B. 126:4226-4235
مصطلحات موضوعية: Materials Chemistry, Physical and Theoretical Chemistry, Surfaces, Coatings and Films
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::153d817e5e3c5031c4cd0102872a9d7dTest
https://doi.org/10.1021/acs.jpcb.2c02262Test -
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المؤلفون: Ye Mei, Yan Mo, Xiaoliang Pan, Yihan Shao, Yongle Li, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yuanfei Xue, Lu Wang
المصدر: J Phys Chem A
مصطلحات موضوعية: Physics, Reduction (complexity), QM/MM, Molecular dynamics, Work (thermodynamics), Path integral molecular dynamics, Path integral formulation, Ab initio, CPU time, Physical and Theoretical Chemistry, Molecular physics, Article
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::292f33d5601a6fa21ded48fda83c89d1Test
https://doi.org/10.1021/acs.jpca.1c07727Test -
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المؤلفون: Wenxin Hu, Yan Mo, Yihan Shao, Xiaoliang Pan, Jia-Ning Wang, Wei Liu, Jun Zheng, Ye Mei, Pengfei Li
المصدر: J Chem Theory Comput
مصطلحات موضوعية: Physics, Work (thermodynamics), 010304 chemical physics, Computation, Ab initio, Extrapolation, 01 natural sciences, Molecular physics, Potential energy, Article, Computer Science Applications, QM/MM, 0103 physical sciences, Molecule, Physical and Theoretical Chemistry, Quantum
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c37777a19a83333795424c2e75f1da0Test
https://doi.org/10.1021/acs.jctc.0c01149Test -
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المؤلفون: Xiaoliang Pan, junjie yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang, Jingzhi Pu, Ye Mei, Kwangho Nam, Yihan Shao
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ee26ff8d87501d5e8915a28888989d1Test
https://doi.org/10.26434/chemrxiv.14745510Test -
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المؤلفون: Yihan Shao, Junling Wang, Wenping Hu, Xiaoliang Pan, Li P, Jun Zheng, Yan Mo, Ye Mei, Wei Liu
مصطلحات موضوعية: QM/MM, Physics, Free energy profile, Computation, Ab initio, Computational physics
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::084f992d2269da92796eb8b51efcc69eTest
https://doi.org/10.26434/chemrxiv.12764726.v1Test -
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المؤلفون: Yihan Shao, Jun Zheng, Yan Mo, Xiaoliang Pan, Li P, Yuanfei Xue, Jia-Ning Wang, Ye Mei, Wenping Hu
مصطلحات موضوعية: Free energy profile, Physics, QM/MM, symbols.namesake, Computation, Gaussian blur, symbols, Ab initio, Density of states, Computational physics
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e515f88e5d5b0d97ff2ef395ea5250eTest
https://doi.org/10.26434/chemrxiv.12675428.v1Test -
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المؤلفون: Xiaoliang Pan, Steven D. Schwartz
المصدر: The Journal of Physical Chemistry B. 120:6612-6620
مصطلحات موضوعية: Work (thermodynamics), Protein Conformation, Stereochemistry, Kinetics, Infrared spectroscopy, Thermodynamics, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Article, Substrate Specificity, chemistry.chemical_compound, Molecular dynamics, Lactate dehydrogenase, Pyruvic Acid, Spectroscopy, Fourier Transform Infrared, 0103 physical sciences, Materials Chemistry, Physical and Theoretical Chemistry, Hidden Markov model, L-Lactate Dehydrogenase, 010304 chemical physics, Markov chain, Chemistry, Markov Chains, 0104 chemical sciences, Surfaces, Coatings and Films
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8971579028762f05587922ea8220f6e0Test
https://doi.org/10.1021/acs.jpcb.6b05119Test