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Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 210, 页码: 159-164
Authors:  Yang, Dapeng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Zhang, Tianjie
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Dual intramolecular hydrogen bonds  Steady state spectra  Infrared vibrational spectra  Frontier molecular orbital  Charge density difference  Potential energy surface  
A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 卷号: 66, 期号: 1, 页码: 56-61
Authors:  Gao, Haiyan;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
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frontier molecular orbital  infrared spectra  intramolecular hydrogen bond  potential energy curves  proton transfer  
A detailed DFT/TDDFT study on excited-state intramolecular hydrogen bonding dynamics and proton-transfer mechanism of 2-phenanthro[9,10-d]oxazol-2-yl-phenol 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2018, 卷号: 31, 期号: 10, 页码: 8
Authors:  Zhang, Tianjie;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
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ESIPT  frontier molecular orbitals  infrared spectra  intramolecular hydrogen bond  
Calcium deficiency in hydroxyapatite and its drug delivery applications 期刊论文
MICRO & NANO LETTERS, 2018, 卷号: 13, 期号: 4, 页码: 562-564
Authors:  Koppala, Sivasankar;  Swamiappan, Sasikumar;  Gangarajula, Yuvaraj;  Xu, Lei;  Sadasivuni, Kishor Kumar;  Ponnamma, Deepalekshmi;  Rajagopalan, Vijayaraghavan
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Calcium Compounds  Bioceramics  Drug Delivery Systems  Drugs  Nanoparticles  Particle Size  Nanofabrication  Nanomedicine  Fourier Transform Infrared Spectra  Precipitation  Calcination  X-ray Diffraction  Scanning Electron Microscopy  X-ray Chemical Analysis  Nanoporous Materials  Porosity  Drug Delivery Applications  Calcium Deficient Hydroxyapatites  Precipitation Method  Calcined Samples  Fourier Transformation Infrared Spectroscopy  Powder X-ray Diffraction  Scanning Electron Microscopy  Energy-dispersive X-ray Spectroscopy  Phase Purity  Particle Size  Particle Shape  Hap Structure  Ciprofloxacin  Sustained Drug Release  Phosphate Buffer Solution  Porous Structure  [Ca10-x(Po4)(6)(Oh)(2)]  
Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique 期刊论文
CHINESE PHYSICS B, 2016, 卷号: 25, 期号: 1
Authors:  Wu, Tianmin;  Wang, Tianjun;  Chen, Xian;  Fang, Bin;  Zhang, Ruiting;  Zhuang, Wei
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Peptide  Two-dimensional Infrared Spectra (2dir)  Folding Landscape  Implicit Solvent Model  
Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone 期刊论文
JOURNAL OF CLUSTER SCIENCE, 2015, 卷号: 26, 期号: 6, 页码: 1983-1992
Authors:  Jiang, Yanxue;  Peng, Yajing
Favorite  |  View/Download:109/0  |  Submit date:2015/11/17
Td-dft  Infrared Spectra  Frontier Molecular Orbitals  Excited-state Intramolecular Proton Transfer  Potential Energy Curves  
The Charge Transfer Phenomenon in Benzene-Pyrene-Sulfoxide/Methanol System: Role of the Intermolecular Hydrogen Bond in Excited States 期刊论文
JOURNAL OF CLUSTER SCIENCE, 2015, 卷号: 26, 期号: 5, 页码: 1463-1472
Authors:  Zhao, Jinfeng;  Chen, Junsheng;  Song, Peng;  Liu, Jianyong;  Ma, Fengcai
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Electronic Spectra  Frontier Molecular Orbital  Intermolecular Hydrogen Bond  Infrared Spectra  
Effects of hydrogen bond on 2-aminopyridine and its derivatives complexes in methanol solvent 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 131, 页码: 282-287
Authors:  Zhao, Jinfeng;  Song, Peng;  Cui, Yanling;  Liu, Xuemei;  Sun, Shaowu;  Hou, Siyao;  Ma, Fengcai
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Frontier Molecular Orbitals  Electronically Excited State  Infrared Spectra  Fluorescence Spectrum  Intermolecular Hydrogen Bond  
Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state 期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 4, 页码: 1913-1918
Authors:  Wang, Se;  Hao, Ce;  Gao, Zhanxian;  Chen, Jingwen;  Qiu, Jieshan
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Excited State  Infrared Spectra  Intermolecular Hydrogen Bond  Intramolecular Hydrogen Bond  Tddft  
Photodissociation and photoisomerization dynamics of CH2 = CHCHO in solution 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2010, 卷号: 132, 期号: 12
Authors:  Wu, Weiqiang;  Yang, Chunfan;  Zhao, Hongmei;  Liu, Kunhui;  Su, Hongmei
Favorite  |  View/Download:17/0  |  Submit date:2015/11/12
Association  Bonds (Chemical)  Fourier Transform Spectra  Free Radicals  Ground States  Infrared Spectra  Isomerisation  Organic Compounds  Photochemistry  Photodissociation  Reaction Kinetics  Solvent Effects  Time Resolved Spectra  Triplet State