| 1 |
Unique Metal Dicorrole Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations
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期刊论文 |
Zhu, Chun|Liang, Jinxia|Cao, Zexing| |
| 2 |
Significant effect of spin flip on the oxygen atom transfer reaction from (oxo)manganese(v) corroles to thioanisole: insights from density functional calculations
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期刊论文 |
Liang, Jinxia|Wang, Binju|Zhu, Jun|Cao, Zexing| |
| 3 |
Combined QM(DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD)
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期刊论文 |
Zhao, Yuan|Yan, Honggao|Cao, Zexing|Mo, Yirong| |
| 4 |
Combined QM(DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD)
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期刊论文 |
Zhao, Yuan|Yan, Honggao|Cao, Zexing|Mo, Yirong| |
| 5 |
Proton-Shuttle-Assisted Heterolytic Carbon Carbon Bond Cleavage and Formation
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期刊论文 |
Wang, Binju|Cao, Zexing|Yan, Honggao|Mo, Yirong| |
| 6 |
Mechanistic Insight into the Copper-Catalyzed Phosphorylation of Terminal Alkynes: A Combined Theoretical and Experimental Study
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期刊论文 |
Wu, Yile|Wang, Zeshu|Zhu, Jun|Zhao, Yufen| |
| 7 |
Sequential covalent bonding activation and general base catalysis: insight into N-heterocyclic carbene catalyzed formylation of N-H bonds using carbon dioxide and silane
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期刊论文 |
Wang, Binju|Cao, Zexing| |
| 8 |
Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin
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期刊论文 |
Vahtras, Olav|Cao, Zexing|Agren, Hans|Luo, Yi| |
| 9 |
Loop motion and base release in purine-specific nucleoside hydrolase: A molecular dynamics study
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期刊论文 |
Ge, Hu|Xu, Jun|Cao, Zexing|Wu, Ruibo| |
| 10 |
Adsorption and Dissociation of Ammonia on Graphene Oxides: A First-Principles Study
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期刊论文 |
Tang, Shaobin|Cao, Zexing| |
| 11 |
褐煤分子片段结构电子吸收光谱的理论研究
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期刊论文 |
胡薛|孙铭骏|张向飞|曹泽星| |
| 12 |
Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings
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期刊论文 |
Lin, Yuchun|Liu, Minghong|Cao, Zexing|Wu, Wei| |
| 13 |
The mechanism of acid-catalyzed decarboxylation of pyrrole-2-carboxylic acid: insights from cluster-continuum model calculations
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期刊论文 |
Liang, Jinxia|Wang, Binju|Cao, Zexing| |
| 14 |
Theoretical Study on the Stability and Aromaticity of Metallasilapentalynes
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期刊论文 |
Wang, Xuerui|Zhu, Congqing|Xia, Haiping|Zhu, Jun| |
| 15 |
Intramolecular Electronic Couplings in Class II/III Organic Mixed-Valence Systems of Bis(1,4-dimethoxybenzene)
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期刊论文 |
Yang, Juanhua|Zhang, Weiwei|Si, Yubing|Zhao, Yi| |
| 16 |
Theoretical Investigations of Spin Orbit Coupling and Kinetics in Reaction W + NH3 -> N WH3
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期刊论文 |
Si, Yubing|Zhang, Weiwei|Zhao, Yi| |
| 17 |
Unique Metal Di-Porphyrin Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations
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期刊论文 |
Zhu Chun|Cao Zexing| |
| 18 |
Theoretical study of photo-physical processes in 2-aryl substituted indoles
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期刊论文 |
Zheng, Zilong|Zhao, Yi|Nanbu, Shinkoh| |
| 19 |
How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster-continuum model calculations
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期刊论文 |
Wang, Binju|Cao, Zexing| |
| 20 |
Evaluation of Triplet Aromaticity by the Isomerization Stabilization Energy
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期刊论文 |
Zhu, Jun|An, Ke|Schleyer, Paul von Rague| |
| 21 |
A QM/MM MD study of the pH-dependent ring-opening catalysis and lid motif flexibility in glucosamine 6-phosphate deaminase
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期刊论文 |
Zhao, Yuan|Chen, Nanhao|Wu, Ruibo|Cao, Zexing| |
| 22 |
Ab Initio Study on Ultrafast Excited-State Decay of Allopurinol Keto-N9H Tautomer from Gas Phase to Aqueous Solution
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期刊论文 |
Guo, Xugeng|Zhao, Yuan|Cao, Zexing| |
| 23 |
Electronic and Optical Properties of Low-Dimensional B(2)CN Nanomaterials from First Principles
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期刊论文 |
Liang, Jinxia|Tang, Shaobin|Cao, Zexing| |
| 24 |
A QM/MM MD insight into photodynamics of hypoxanthine: distinct nonadiabatic decay behaviors between keto-N7H and keto-N9H tautomers in aqueous solution
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期刊论文 |
Guo, Xugeng|Zhao, Yuan|Cao, Zexing| |
| 25 |
Interconversion of Metallanaphthalynes and Indenylidene Complexes: A DFT Prediction
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期刊论文 |
Fan, Jinglan|An, Ke|Wang, Xuerui|Zhu, Jun| |
| 26 |
Time-Dependent Wavepacket Diffusion Method and its Applications in Organic Semiconductors
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期刊论文 |
Han, Lu|Ke, Yaling|Zhong, Xinxin|Zhao, Yi| |
| 27 |
Dimeric 1,3-propanediaminetetraacetato lanthanides as the precursors of catalysts for the oxidative coupling of methane
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期刊论文 |
Weng, Wei-Zheng|Cao, Ze-Xing|Zhou, Zhao-Hui|Wan, Hui-Lin| |
| 28 |
Si(C C)(4)-Based Single-Crystalline Semiconductor: Diamond-like Superlight and Superflexible Wide-Bandgap Material for the UV Photoconductive Device
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期刊论文 |
Sun, Ming-Jun|Cao, Xinrui|Cao, Zexing| |
| 29 |
A full picture of enzymatic catalysis by hydroxynitrile lyases from Hevea brasiliensis: protonation dependent reaction steps and residue-gated movement of the substrate and the product
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期刊论文 |
Zhao, Yuan|Chen, Nanhao|Mo, Yirong|Cao, Zexing| |
| 30 |
A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin
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期刊论文 |
Li, Junfeng|Rinkevicius, Zilvinas|Cao, Zexing| |
| 31 |
Theoretical Studies on Excited States of Biorelated Systems from Gas Phase to Aqueous Solution
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期刊论文 |
Li, Junfeng|Guo, Xugeng|Zhao, Yuan|Cao, Zexing| |
| 32 |
Double Role of the Hydroxy Group of Phosphoryl in Palladium(II)-Catalyzed ortho-Olefination: A Combined Experimental and Theoretical Investigation
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期刊论文 |
Gao, Xiang|Zeng, Zhiping|Zhu, Jun|Zhao, Yufen| |
| 33 |
Ab initio insight into ultrafast nonadiabatic decay of hypoxanthine: keto-N7H and keto-N9H tautomers
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期刊论文 |
Guo, Xugeng|Lan, Zhenggang|Cao, Zexing| |
| 34 |
A QM/MM MD study of the pH-dependent ring-opening catalysis and lid motif flexibility in glucosamine 6-phosphate deaminase
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期刊论文 |
Zhao, Yuan|Chen, Nanhao|Wu, Ruibo|Cao, Zexing| |
| 35 |
Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method
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期刊论文 |
Han, Lu|Zhong, Xinxin|Liang, WanZhen|Zhao, Yi| |
| 36 |
Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations
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期刊论文 |
Liang, Jinxia|Zhu, Chun|Cao, Zexing| |
| 37 |
Stability, Reactivity, Selectivity, Catalysis, and Predictions of 1,3,2,5-Diazadiborinine: Computational Insight into a Boron-Boron Frustrated Lewis Pair
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期刊论文 |
Chan, Chinglin|Zhu, Jun|Cheng, Chien-Hong|Zhao, Yufen| |
| 38 |
Site-dependent catalytic activity of graphene oxides towards oxidative dehydrogenation of propane
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期刊论文 |
Tang, Shaobin|Cao, Zexing| |
| 39 |
Theoretical Prediction of the Rate Constants for Exciton Dissociation and Charge Recombination to a Triplet State in PCPDTBT with Different Fullerene Derivatives
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期刊论文 |
Leng, Can|Qin, Haimei|Si, Yubing|Zhao, Yi| |
| 40 |
Visualization of Hot Exciton Energy Relaxation from Coherent to Diffusive Regimes in Conjugated Polymers: A Theoretical Analysis
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期刊论文 |
Ke, Yaling|Liu, Yuxiu|Zhao, Yi| |
| 41 |
Infrared Spectra and Pyrolysis of Selected Molecular Models of Coal: Insight from Density Functional Calculations
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期刊论文 |
Feng Li|Wu Jian-Jun|Liu Jiong-Tian|Cao Ze-Xing| |
| 42 |
Theoretical Prediction of Triplet-Triplet Energy Transfer Rates in a Benzophenone-Fluorene-Naphthalene System
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期刊论文 |
Si, Yubing|Liang, Wanzhen|Zhao, Yi| |
| 43 |
Realizing semiconductor to metal transition in graphitic ZnO and MoS2 nanocomposite with external electric field
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期刊论文 |
Wu, Weihua|Tang, Shaobin|Gu, Junjing|Cao, Xinrui| |
| 44 |
Evaluation of Triplet Aromaticity by the Indene- Isoindene Isomerization Stabilization Energy Method
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期刊论文 |
An, Ke|Zhu, Jun| |
| 45 |
Mechanism of Carbon Monoxide Induced N-N Bond Cleavage of Nitrous Oxide Mediated by Molybdenum Complexes: A DFT Study
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期刊论文 |
Xie, Hujun|Yang, Liu|Ye, Xinchen|Cao, Zexing| |
| 46 |
Unexpected higher stabilisation of two classical antiaromatic frameworks with a ruthenium fragment compared to the osmium counterpart: origin probed by DFT calculations
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期刊论文 |
Wu, Jingjing|Hao, Yulei|An, Ke|Zhu, Jun| |
| 47 |
DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells
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期刊论文 |
Sun, Mingjun|Cao, Zexing| |
| 48 |
QM/MM Molecular Dynamics Study of Purine-Specific Nucleoside Hydrolase
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期刊论文 |
Gong, Wengjin|Ting, Liu|Zhang, Yingkai|Cao, Zexing| |
| 49 |
Realizing semiconductor-half-metal transition in zigzag graphene nanoribbons supported on hybrid fluorographene-graphane nanoribbons
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期刊论文 |
Tang, Shaobin|Cao, Xinrui| |
| 50 |
Triplet State Aromaticity: NICS Criterion, Hyperconjugation, and Charge Effects
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期刊论文 |
Sun, Hongchao|An, Ke|Zhu, Jun| |
| 51 |
A lanthanum chelate possessing an open-channel framework with water nanotubes: properties and desalination
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期刊论文 |
Yang, Fang|Liang, Jin-Xia|Cao, Ze-Xing|Zhou, Zhao-Hui| |
| 52 |
Atomistic Modeling of Triplet-Triplet Energy-Transfer Rates from Drug (S)-Propranolol to (R)-Cinacalcet in Human alpha(1)-Acid Glycoprotein
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期刊论文 |
Yuan, Jinyun|Wang, Shuaiwei|Chen, Houyang|Zhao, Yi| |
| 53 |
Theoretical Study of Electronic Spectra of Lignite Structural Units
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期刊论文 |
Hu Xue|Sun Mingjun|Zhang Xiangfei|Cao Zexing| |
| 54 |
Theoretical Studies on Excited States of Biorelated Systems from Gas Phase to Aqueous Solution
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期刊论文 |
Li, Junfeng|Guo, Xugeng|Zhao, Yuan|Cao, Zexing| |
| 55 |
Theoretical study on interactions of N-heterocyclic carbene with the bare first-row transition metals
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期刊论文 |
Zhang, Xiang-Fei|Sun, Ming-Jun|Cao, Ze-Xing| |
| 56 |
Effect of TiO2 particles on normal and resonance Raman spectra of coumarin 343: a theoretical investigation
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期刊论文 |
Yang, Linzhi|Wu, Wenpeng|Zhao, Yi| |
| 57 |
Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: An ab initio study
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期刊论文 |
Guo, Xugeng|Cao, Zexing| |
| 58 |
Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers
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期刊论文 |
Wu, Wenpeng|Cao, Zexing|Zhao, Yi| |
| 59 |
Absorption spectra of nucleic acid bases in water environment: insights into from combined qm/mm and cluster-continuum model calculations
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期刊论文 |
Zhao, Yuan|Cao, Zexing| |
| 60 |
Theoretical insight into the stereometric effect of bisPC(71)BM on polymer cell performance
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期刊论文 |
Wu, Wen-Peng|Deng, Lin-Long|Li, Xiang|Zhao, Yi| |
| 61 |
Hierarchy of forward-backward stochastic Schrodinger equation
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期刊论文 |
Ke, Yaling|Zhao, Yi| |
| 62 |
The Clar Structure in Inorganic BN Analogues of Polybenzenoid Hydrocarbons: Does it Exist or Not?
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期刊论文 |
Wu, Jingjing|Zhu, Jun| |
| 63 |
Computations Offer an Unconventional Route to Metallaphosphabenzene from a Half-Phosphametallocene
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期刊论文 |
Huang, Chao|Hao, Yulei|Zhao, Yufen|Zhu, Jun| |
| 64 |
Probing the Origin of Challenge of Realizing Metallaphosphabenzenes: Unfavorable 1,2-Migration in Metallapyridines Becomes Feasible in Metallaphosphabenzenes
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期刊论文 |
Wu, Jingjing|Hao, Yulei|Zhu, Jun| |
| 65 |
Non-Markovian stochastic Schrodinger equation at finite temperatures for charge carrier dynamics in organic crystals
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期刊论文 |
Zhong, Xinxin|Zhao, Yi| |
| 66 |
Insight into the reaction mechanisms for oxidative addition of strong sigma bonds to an Al(I) center
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期刊论文 |
Zhang, Xiangfei|Cao, Zexing| |
| 67 |
Theoretical studies on the vibrationally-resolved absorption andfluorescence spectra of H-Pyrene+ and H-Coronene+
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期刊论文 |
Li Junfeng|Tian Guanjun|Luo Yi|Cao Zexing| |
| 68 |
Mechanistic Insight into the CO2 Capture by Amidophosphoranes: Interplay of the Ring Strain and the trans Influence Determines the Reactivity of the Frustrated Lewis Pairs
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期刊论文 |
Zhu, Jun|An, Ke| |
| 69 |
Electron Mobilities of n-Type Organic Semiconductors from Time-Dependent Wavepacket Diffusion Method: Pentacenequinone Derivatives
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期刊论文 |
Zhang, WeiWei|Zhong, XinXin|Zhao, Yi| |
| 70 |
Coherent quantum transport in disordered systems: II. Temperature dependence of carrier diffusion coefficients from the time-dependent wavepacket diffusion method
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期刊论文 |
Zhong, Xinxin|Zhao, Yi|Cao, Jianshu| |
| 71 |
Mechanistic Insight into the Nickel-Catalyzed Cross-Coupling of Aryl Phosphates with Arylboronic Acids: Potassium Phosphate is Not a Spectator Base but is Involved in the Transmetalation Step in the Suzuki-Miyaura Reaction
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期刊论文 |
Chen, Hu|Lv, Ye|Zhu, Jun|Zhao, Yufen| |
| 72 |
Mechanism, catalysis and predictions of 1,3,2-diazaphospholenes: theoretical insight into highly polarized P-X bonds
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期刊论文 |
Chan, Chinglin|Xu, Ji|Zhu, Jun|Zhao, Yufen| |
| 73 |
Effects of structural modification on the ground state of metallabenzenes: singlet versus triplet state
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期刊论文 |
Lin, Minglian|Li, Pengfei|Cao, Zexing| |
| 74 |
Structure and Stability of PlOm Cages and Their Highly Charged Protonated Clusters PlOmHnn+: Insight from Density Functional Calculations
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期刊论文 |
Zhu Chun|Cao Ze-Xing| |
| 75 |
Theoretical study on the interconversion of silabenzenes and their monocyclic non-aromatic isomers via the [1,3]-substituent shift: Interplay of aromaticity and Bent's rule
|
期刊论文 |
Huang, Ying|An, Ke|Fan, Jinglan|Zhu, Jun| |
| 76 |
Theoretical study on the stability of osmasilabenzynes
|
期刊论文 |
Wang, Xuerui|An, Ke|Fan, Jinglan|Zhu, Jun| |
| 77 |
Effects of Charge Transfer State and Exciton Migration on Singlet Fission Dynamics in Organic Aggregates
|
期刊论文 |
Zang, Hang|Ke, Yaling|Zhao, Yi|Liang, WanZhen| |
| 78 |
A Comprehensive Understanding of Enzymatic Catalysis by Hydroxynitrile Lyases with S Stereoselectivity from the alpha/beta-Hydrolase Superfamily: Revised Role of the Active-Site Lysine and Kinetic Behavior of Substrate Delivery and Sequential Product Rele
|
期刊论文 |
Zhao, Yuan|Chen, Nanhao|Wang, Chaojie|Cao, Zexing| |
| 79 |
Theoretical study of photo-physical processes in 2-aryl substituted indoles
|
期刊论文 |
Zheng, Zilong|Zhao, Yi|Nanbu, Shinkoh| |
