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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: Ryan Snyder, Bryant Kim, Xiaoliang Pan, Yihan Shao, Jingzhi Pu
المصدر: Physical Chemistry Chemical Physics. 24:25134-25143
مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::c92e6b6c9f55ae5a7b42354233e1af4dTest
https://doi.org/10.1039/d2cp02820dTest -
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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: Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth M. Nicholas, Robert H. Cichewicz, Zhibo Yang, Yihan Shao
المصدر: Molecular Physics.
مصطلحات موضوعية: Biophysics, Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc68327fa3b2a58bc9a4b5a04c4d9a2eTest
https://doi.org/10.1080/00268976.2022.2113566Test -
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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: Jingzhi Pu, Junming Ho, Evgeny Epifanovsky, Kwangho Nam, Yihan Shao, Ye Mei, Xiaoliang Pan, Jing Huang, Junjie Yang, Richard Van
المصدر: J Chem Theory Comput
مصطلحات موضوعية: Materials science, Field (physics), business.industry, Ab initio, Machine learning, computer.software_genre, Article, Computer Science Applications, Enzyme catalysis, QM/MM, Machine Learning, Atom, Chorismate mutase, Quantum Theory, Thermodynamics, Artificial intelligence, Physical and Theoretical Chemistry, Energy simulation, business, computer, Energy (signal processing)
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50dcc50f5ec0f3be76832dba4c649765Test
https://pubmed.ncbi.nlm.nih.gov/34468138Test -
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المؤلفون: Xiaoliang Pan, Yuanfei Xue, Jun Zheng, Yihan Shao, Ye Mei, Jia-Ning Wang, Yan Mo, Pengfei Li, Wenxin Hu
المصدر: J Chem Theory Comput
مصطلحات موضوعية: Physics, 010304 chemical physics, Gaussian, Ab initio, 01 natural sciences, Article, Computer Science Applications, symbols.namesake, Phase space, 0103 physical sciences, Density of states, symbols, Statistical physics, Physical and Theoretical Chemistry, Umbrella sampling, Potential of mean force, Hamiltonian (quantum mechanics), Smoothing
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8aec34d7626cee389dd05104e1d0881eTest
https://europepmc.org/articles/PMC7658029Test/ -
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المؤلفون: Pengfei Li, Ye Mei, Yihan Shao, Xiaoliang Pan, Junming Ho, Jingzhi Pu
المصدر: Phys Chem Chem Phys
مصطلحات موضوعية: Aqueous solution, Materials science, Computation, Menshutkin reaction, Ab initio, General Physics and Astronomy, Thermodynamics, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 7. Clean energy, Chemical reaction, Article, 0104 chemical sciences, symbols.namesake, 13. Climate action, symbols, SN2 reaction, Physical and Theoretical Chemistry, 0210 nano-technology, Hamiltonian (quantum mechanics), Quantum
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a378e19c0b428de3dcbbb5fd0707aa7dTest
https://europepmc.org/articles/PMC6761017Test/ -
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المؤلفون: Xiaoliang Pan, Theo A. Rusmore, Enrico Benassi, Vardhan Satalkar, Yihan Shao, Elizabeth Phillips, Chongzhao Ran, Qin Wu
المصدر: Theoretical Chemistry Accounts. 138
مصطلحات موضوعية: 010304 chemical physics, Time-dependent density functional theory, 010402 general chemistry, Photochemistry, 01 natural sciences, Fluorescence, 0104 chemical sciences, chemistry.chemical_compound, chemistry, 0103 physical sciences, Curcumin, Moiety, Molecule, Density functional theory, Curcuminoid, Physical and Theoretical Chemistry, HOMO/LUMO
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::d8e32e5b9716adbe1308b1861dc552b1Test
https://doi.org/10.1007/s00214-019-2415-4Test