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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, 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/ -
3
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 -
4
المؤلفون: Yihan Shao, Xiaoliang Pan, Edina Rosta
المصدر: Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry
Molecules, Vol 23, Iss 10, p 2500 (2018)
Molecules
Volume 23
Issue 10
Pan, X, Rosta, E & Shao, Y 2018, ' Representation of the qm subsystem for long-range electrostatic interaction in non-periodic ab initio qm/mm calculations ', Molecules, vol. 23, no. 10, 2500 . https://doi.org/10.3390/molecules23102500Testمصطلحات موضوعية: Models, Molecular, Electron density, Indoles, Time Factors, Static Electricity, Ab initio, Pharmaceutical Science, Electrons, 010402 general chemistry, 01 natural sciences, Molecular physics, QM/MM, Article, Analytical Chemistry, lcsh:QD241-441, lcsh:Organic chemistry, Electrostatics, Luciferases, Firefly, 0103 physical sciences, Drug Discovery, Multiscale modeling, Computer Simulation, Physical and Theoretical Chemistry, multipolar expansion, Physics, 010304 chemical physics, Molecular Structure, Organic Chemistry, Water, Time-dependent density functional theory, electrostatics, multiscale modeling, 0104 chemical sciences, Dipole, Chemistry (miscellaneous), Pyrazines, Potential energy surface, Molecular Medicine, Quantum Theory, Thermodynamics, Density functional theory, Multipolar expansion
وصف الملف: application/pdf
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a65c9396428b299efb14f42db9f436fcTest
http://europepmc.org/articles/PMC6222767Test -
5
المؤلفون: Xiaoliang Pan, Evgeny Epifanovsky, Edina Rosta, Yihan Shao, Kwangho Nam, Andrew C. Simmonett
المصدر: J Chem Phys
مصطلحات موضوعية: Physics, 010304 chemical physics, Ab initio, General Physics and Astronomy, Charge (physics), 010402 general chemistry, Electrostatics, 01 natural sciences, Molecular physics, Projection (linear algebra), 0104 chemical sciences, QM/MM, ARTICLES, 0103 physical sciences, Atom, Cluster (physics), Periodic boundary conditions, Physical and Theoretical Chemistry
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a293f6966fbd5deb54a542e04d853f2bTest
https://doi.org/10.1063/5.0038120Test -
6
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 -
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المؤلفون: Ye Mei, Xiaoliang Pan, Yihan Shao, Pengfei Li, Xiangyu Jia
مصطلحات موضوعية: Physics, Chemical Physics (physics.chem-ph), Reaction mechanism, 010304 chemical physics, Computation, Ab initio, Thermodynamics, Perturbation (astronomy), FOS: Physical sciences, Computational Physics (physics.comp-ph), 010402 general chemistry, 01 natural sciences, Chemical reaction, 0104 chemical sciences, Computer Science Applications, Reaction rate, Physics - Chemical Physics, 0103 physical sciences, Bennett acceptance ratio, Physical and Theoretical Chemistry, Quantum, Physics - Computational Physics
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43baa828345abe440d05d4e946573542Test
http://arxiv.org/abs/1801.03674Test