يعرض 1 - 10 نتائج من 10 نتيجة بحث عن '"Xiaoliang Pan"', وقت الاستعلام: 1.03s تنقيح النتائج
  1. 1
    Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

    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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  2. 2
    Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM

    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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  3. 3
    Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

    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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  4. 4
    Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States

    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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  5. 5
    Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. IV. Adaptive QM/MM

    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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  6. 6
    Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

    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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  7. 7
    Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching()

    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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  8. 8
    Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations

    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/molecules23102500Test

    مصطلحات 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


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  9. 9
    A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

    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


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  10. 10
    Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation

    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


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