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1
المؤلفون: Stefan Grimme, Douglas W. Stephan, Zheng-Wang Qu, Maotong Xu
المصدر: Journal of the American Chemical Society. 143:634-638
مصطلحات موضوعية: Chemistry, chemistry.chemical_element, Fischer–Tropsch process, General Chemistry, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, 0104 chemical sciences, 3. Good health, chemistry.chemical_compound, Colloid and Surface Chemistry, Transition metal, Computational chemistry, Lithium, Carbene
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9914cbeb21f91c6d2e501e74916db82Test
https://doi.org/10.1021/jacs.0c11482Test -
2
المؤلفون: Hui Zhu, Zheng-Wang Qu, Stefan Grimme
المصدر: ChemCatChem. 12:3656-3660
مصطلحات موضوعية: Inorganic Chemistry, Reduction (complexity), Reaction mechanism, chemistry.chemical_compound, Materials science, chemistry, Computational chemistry, Organic Chemistry, Carbon dioxide, Physical and Theoretical Chemistry, Catalysis, Frustrated Lewis pair
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::567b55b6dcb9e12ac8e3c192910e75c3Test
https://doi.org/10.1002/cctc.202000604Test -
3
المؤلفون: Jian Yin, Michael K. Gilson, Werner M. Nau, Rebecca Sure, Khaleel I. Assaf, Stefan Grimme, Zheng-Wang Qu, Mara Florea, Niel M. Henriksen, Jens Antony, Dieter Klapstein, Andreas Hansen
المصدر: The journal of physical chemistry. B. 121(49)
مصطلحات موضوعية: Macrocyclic Compounds, Entropy, Thermodynamics, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Article, Hydrophobic effect, Molecular dynamics, Computational chemistry, Cucurbituril, Materials Chemistry, Molecule, Physical and Theoretical Chemistry, Aqueous solution, Binding Sites, Molecular Structure, 010405 organic chemistry, Chemistry, Solvation, Water, Affinities, Hydrocarbons, 0104 chemical sciences, Surfaces, Coatings and Films, Hydrophobe, Chemical physics, Quantum Theory, Hydrophobic and Hydrophilic Interactions
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bee31f6900a92b0be08a24dbc22d6437Test
https://pubmed.ncbi.nlm.nih.gov/29470074Test -
4
المؤلفون: Stefan Grimme, Zheng-Wang Qu, Andreas Hansen
المصدر: Journal of Chemical Theory and Computation. 11:1037-1045
مصطلحات موضوعية: chemistry.chemical_classification, Molecular Structure, Ligand, Hydrogen bond, Stereochemistry, Hydrogen Bonding, Cobalt, Electronic structure, Bond-dissociation energy, Cobalamin, Carbon, Computer Science Applications, Vitamin B 12, chemistry.chemical_compound, chemistry, Computational chemistry, Organometallic Compounds, Quantum Theory, Non-covalent interactions, Molecule, Physical and Theoretical Chemistry, Group 2 organometallic chemistry
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20fa0dc1c7fea98d60bda80ea39377c0Test
https://doi.org/10.1021/acs.jctc.5b00007Test -
5
المؤلفون: Zheng-Wang Qu, Hui Zhu
المصدر: The Journal of Physical Chemistry C. 117:11989-11993
مصطلحات موضوعية: Stereochemistry, chemistry.chemical_element, Aromaticity, Ring (chemistry), Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Catalysis, chemistry.chemical_compound, General Energy, chemistry, Computational chemistry, Molecule, Reactivity (chemistry), Physical and Theoretical Chemistry, Borole, Boron, Antiaromaticity
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::27c8827409fde082464593b193328eddTest
https://doi.org/10.1021/jp403029cTest -
6
المؤلفون: Qi-yuan Zhang, Zheng-wang Qu, Xi-Cheng Ai, Xiaodong Zhang, Xing-Kang Zhang, Ru-Bo Zhang
المصدر: Journal of Molecular Structure: THEOCHEM. 624:169-176
مصطلحات موضوعية: ONIOM, Aqueous solution, Chemistry, Solvation, Dihedral angle, Condensed Matter Physics, Biochemistry, Electron transfer, Solvation shell, Electron affinity (data page), Computational chemistry, Physical chemistry, Physical and Theoretical Chemistry, Solvent effects
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::ea45dc80c9d8e4001a7fa59f7b82081dTest
https://doi.org/10.1016/s0166-1280Test(02)00776-5 -
7
المؤلفون: Ze-Sheng Li, Zheng-wang Qu, Qi-yuan Zhang, Hui Zhu
المصدر: Journal of Computational Chemistry. 23:414-419
مصطلحات موضوعية: Reaction mechanism, Carbon disulfide, Hydride, chemistry.chemical_element, General Chemistry, Transition state, Ion, Computational Mathematics, chemistry.chemical_compound, chemistry, Computational chemistry, Potential energy surface, Physical chemistry, Boron, Diborane
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f5ba6e36243e0baa6c225e8804a4ad9Test
https://doi.org/10.1002/jcc.1171Test -
8
المؤلفون: Zheng-wang Qu, Chia-Chung Sun, Ze-Sheng Li, Yi-hong Ding
المصدر: The Journal of Physical Chemistry A. 104:11952-11960
مصطلحات موضوعية: chemistry.chemical_compound, Crystallography, Nucleophile, Computational chemistry, Chemistry, Potential energy surface, Physical and Theoretical Chemistry, Dissociation (chemistry), Transition state, Gas phase, Diborane, Ion
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::72e48979765410f6cf592dfd4aed7ca8Test
https://doi.org/10.1021/jp002122jTest -
9
المؤلفون: Zuowei Li, Zheng-wang Qu, Yi-hong Ding
المصدر: Journal of Molecular Structure: THEOCHEM. 489:195-208
مصطلحات موضوعية: Chemistry, Condensed Matter Physics, Biochemistry, Dissociation (chemistry), Transition state, Crystallography, chemistry.chemical_compound, Deprotonation, Computational chemistry, Potential energy surface, Propadienone, Thermal stability, Cyclopropenone, Physical and Theoretical Chemistry, Isomerization
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::b63679e86b8b72a529b48592b442f8c1Test
https://doi.org/10.1016/s0166-1280Test(99)00055-x -
10
المؤلفون: Volkhard May, Hui Zhu, Zheng-wang Qu
المصدر: The journal of physical chemistry. A. 114(36)
مصطلحات موضوعية: Models, Molecular, Chemistry, Infrared, Spectrum Analysis, Circular dichroism spectra, Molecular physics, Amides, Vibration, Protein Structure, Secondary, Cyclosporins, Computational chemistry, Cyclosporine, Quantum Theory, Density functional theory, Physical and Theoretical Chemistry, Peptides, Vibrational spectra
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a7ff9d9252f5269d244c4f503964aaeTest
https://pubmed.ncbi.nlm.nih.gov/20426446Test