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Seminar and Activities

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Seminar

Order	Speaker	Topic or Subject	Date	Place
		2014.02 ~ 2014.08
11	Lu Han	Dynamics Properties of a Hot Electron-Hole Pair in Organic Aggregates	2014.5.30	Room215
11	Mingjun Sun	DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells	2014.5.30	Room215
10	Jieqiong Wang	Theoretical study on the intercalation-deintercalation reaction of Li with organic disulfides	2014.5.9	Room215
10	Lei Zhang	Correlation of crystal structures with photocatalytic properties of undoped, N-doped and I-doped TiO2	2014.5.9	Room215
9	Junfeng Li	Theoretical Studies on Low-lying Electronic States and Ultrafast Excited-State Decay?of Bio-related Systems from Gas Phase to Aqueous Solution	2014.4.25	Room215
9	Ying Huang	Theoretical Study on Metallasilaaromatics: Metallasilabenzynes and Metallasilabenzenes?	2014.4.25	Room215
8	Danping Chen	The Surface-Enhanced Spectroscopies of the?pyridine bounded to Ag nanoparticle	2014.4.18	Room215
8	Yuxiu Liu	?Computational studies of charge transfer in organic solar photovoltaic cell	2014.4.18	Room215
7	Danping Chen	The Surface-Enhanced Spectroscopies of the?pyridine bounded to Ag nanoparticle	2014.4.11	Room215
7	Yuxiu Liu	?Computational studies of charge transfer in organic solar photovoltaic cell	2014.4.11	Room215
6	Xuerui Wang	Theoretical Study on the Stability and Aromaticity of Metallasilapentalynes	2014.4.4	Room215
6	Zhi'ang Wang	Theory and Calculation for the Coupling of Excitation Energy Transfer	2014.4.4	Room215
5	Yaling Ke	Spectral density	2014.3.28	Room215
5	Xue Hu	Quantum Chemical Studies of Mechanisms for? Metalloenzymes	2014.3.28	Room215
4	Yanzhen Gan	Approximate theoretical methods for non-adiabatic dynamics of polyatomic molecules	2014.3.21	Room215
4	Liqian Liu	Vibrationally Resolved ?Spectra of Rubrene Multichromophores	2014.3.21	Room215
3	Xiangfei Zhang	N-Heterocyclic Carbenes of the first row transition metals	2014.3.14	Room215
3	Yulei Hao	Cross-Aromaticity in annulated benzene and analogs	2014.3.14	Room215
2	Yuan Zhao	The catalytic mechanism of HbHNL: A QM/MM MD studies	2014.3.7	Room215
2	Lei Zhang	浅谈量子化学计算	2014.3.7	Room215
1	Qiao Zeng	QM/MMpol in Q-Chem/CHARMM Interface and its Approximation	2014.2.28	Room215
	Ke An	Mechanistic Insight into the CO2 Capture by the Frustrated Lewis Pair Amidophosphoranes and the Extensive Study of the CS2 Capture by the Same FLPs
	Zifeng Liu	甲基橙等N-甲基类染料在半导体纳米粒子表面的可见光催化降解机理研究


		2013.09 ~ 2014.01
13	Mingjun Sun	DFT/TDDFT studies on osmapentalyne derivatives for solar cells	2014.01.03	Room215
13	Linzhi Yang	Theoretical research of C343-TiO2	2014.01.03	Room215
12	Danping Chen	The theoretical study about Thiolate-Protected Gold Clusters	2013.12.27	Room215
12	Xuerui Wang	Theoretical study on the interconversion of X-benzenes （X=Ge、Sn）and their non-aromatic isomers via the [1,3]-substituent shift: Interpaly of aromaticity and Bent's rule	2013.12.27	Room215
11	Xiangfei Zhang	A viewpoint of Proton Relay Chain Mechanism: Theoretical Study of Water Oxidation by the Ruthenium Blue Dimer	2013.12.20	Room215
11	Zhi'ang Wang	Theoretical Study of mechanism for singlet fission	2013.12.20	Room215
10	Xue Hu	The Amber Biomolecular Simulation Programs	2013.12.13	Room215
10	Yanzhen Gan	A TD-DFT and CASSCF/CASPT2 study of coumarin	2013.12.13	Room215
9	Junfeng Li	A TD-DFT and CASSCF/CASPT2 study of vibronic electronic spectra of coumarin	2013.11.29	Room215
	Jingjing Wu	On the Importance of the Clar Structure of Borazine Revealed by the π-contribution to the Electron Localization Function
	Liqian Liu	Theoretical studies on electronic and vibrationally resolved multi-photon absorption and dichroism
8	Jinglan Fan	Interconversion of Metallanaphthalynes and Indenylidene Complexes: A DFT Prediction	2013.11.22	Room215
8	Yuxiu Liu	TD-DFT Benchmarks: A Review	2013.11.22	Room215
7	Xugeng Guo	Theoretical study on nonadiabatic decay dynamics of green fluorescence protein (GFP)	2013.11.15	Room215
	Yulei Hao	σ-Aromaticity Review and σ-Aromaticity investigation of 3MRs transition metal alkylidene complexes
	Lei Zhang	Dye-Sensitized Solar Cells and Photoinduced Charge Transfer
6	Lu Han	Dynamics of Excitons in one Dimension Channel	2013.11.8	Room215
	Chao Sun	How Does the Environment Affect the photochemical Properties of Green Fluorescent Protein
	Ke An	A Direct Energetic Measure of Aromaticity in S0 and T1 states Based on a Cleavage of the Rings in Cyclic Compounds
5	Yuan Zhao	The Ring-Opening Mechanism of GlcN6P Catalyzed by SmuNagB: A QM/MM Molecular Dynamics Study	2013.11.1	Room215
	Can Leng	Theoretical prediction of the rate constants for exciton-dissociation and charge-recombination to a triplet state in PCPDTBT with different fullerene derivatives
	Yaling Ke	A theoretical approach of charge-transfer process with mixed frenkel excitons and charge-transfer excitons model
4	Qiao Zeng	An efficient approach for energy second derivatives in time-dependent density functional theory	2013.10.25	Room215
	Xuerui Wang	Theoretical study on the interconversion of silabenzenes and their non-aromatic isomers via the [1,3]-substituent shift: aromaticity versus Bent's rule
	Mingjun Sun	DFT and TDDFT study on novel metal-organic dye sensitizers Osmapentalynes complexes for solar cells
3	Danping Chen	The Real-time TDDFT and its application on absorption spectral	2013.10.18	Room215
	Jieqiong Wang	Prediction of standard redox potentials of organic disulfide in mixed solvents by DFT calculations
	Linzhi Yang	Theoretical spectrum research of coumarin C343 -TiO2
2	Zhiang Wang	Theoretical Study of mechanism for singlet fission	2013.10.11	Room215
2	Xiangfei zhang	Theoretical study on the reaction of MS+ (M=Mo and Fe) with CS2 in the gas phase	2013.10.11	Room215
1	Junfeng Li	A TD-DFT study on vibronic absorption and emission spectra of coumarin	2013.9.27	Room215
	Fasheng Chen	Theoretical studies on thieno[3,2-b]thiophene crystals with vibronic spectra
	Yanzhen Gan	Theoretical Study of the Mechanism for the Cycle Reaction of N2O and CH4 Catalyzed by Fe+, Co+, Ni+ to Yield CH3OH in the Gas


44	Juanjuan Guo	Kinetic mechanism studies on reactions of mercury and oxidizing species in coal combustion	2011-4-22	Room234
44	Juanhua Yang	A semiempirical??investigation of thermal electron-transfer distance in cationic bis (hydrazine) and bis(hydrazyl) mixed-valence compound	2011-4-22	Room234
43	Weiwei Zhang	Direct calculation of electronic coupling for intermolecular excitation energy transfer(EET)	2011-4-14	Room234
43	Ting Liu	Hydrolysis of the N-glycosidic bond in the gas phase	2011-4-14	Room234
42	Honglang Yu	Mechanisms of Nickel Catalyzed Cyclization of Difluoro-substituted 1,6-Enynes with Organozinc Reagents through the Stereoselective Activation of C-F bonds	2011-4-1	Room334
42	Lu Han	Tight-Binding model & Caculation of Integeral in Organic Semiconductors	2011-4-1	Room334
41	Chun Zhu	Theoretical Research on Oxidation Catalysis of Metal Corroles	2011-3-25	Room215
41	Xinxin Zhong	Temperature-dependence of charge mobility in one-dimensional chains	2011-3-25	Room215
40	Junfeng Li	Conical intersections in solution: A QM/MM case study.	2011-3-18	Room215
40	Haimei Qin	Theoretical Studies?of the Reorganization Energy?	2011-3-18	Room215
39	Jinxia Liang	Ab Initio Study of the Electronic and Optical Properties of B2CN Low-Dimensional Nanomaterials	2011-3-10	Room215
39	Wenpeng Wu	Theoretical studies on the vibrational-resolved spectra of Coumarin 343	2011-3-10	Room215
38	Chun Zhu	Theory Research on Oxidation Catalysis of Metal Corroles	2010-12-21	Room215
38	Lu Han	Electron transfer & electron - phonon interaction in organic semiconductor	2010-12-21	Room215
37	Wenpeng Wu	A Brief Introduction to Renner-Teller Effect	2010-12-7	Room215
37	Honglang Yu	Theoretical Design a New class of Molecules with pentacoordinate central Borons	2010-12-7	Room215
36	Weiwei Zhang	Direct calculation of electronic coupling for intermolecular electron transfer	2010-11-23	Room215
36	Binju Wang	The Hydration of Carbonyl Compounds: Explicit Waters Alter the Reaction Mechanism and H3O+ as an Intermediate	2010-11-23	Room215
35	Ting Liu	Keto-enol tautomerism in β-diketones	2010-11-16	Room215
35	Pengfei Li	Stable configuration's change tendcy of dicarbides of the elements in C and N groups	2010-11-16	Room215
34	Jinxia Liang	An Ab Initio Study of the Structure and Electronic Properties of Boron-Carbon-Nitrogen (BCN) Nanomaterials	2010-11-9	Room314
34	Xinxin Zhong	Wavepacket dynamics of charge carrier in one-dimensional chains	2010-11-9	Room314
33	Jungfeng Li	Surface hopping dynamics of Green Fluorescence Protein chromophore	2010-11-2	Room215
33	Haimei Qin	Effect of Group Electronegativity on Electron Transfer in Bis(hydrazine) Radical Cations	2010-11-2	Room215
32	Xing Chen	Theoretical Studies on Molecular Magnetic Properties	2010-10-26	Room215
32	Lu Han	Semiclassical Nonadiabatic Dynamics in Chemical Reaction	2010-10-26	Room215
31	Ruibo Wu	QM/MM MD study of TLN and HDAC8	2010-10-19	Room215
31	Yubing Si	Electric Field Effects on fluorescence quenching due to electron transfer	2010-10-19	Room215
30	Wenpeng Wu	线性碳链簇合物的结构和光谱性质的理论研究	2010-10-12	Room215
	Honglang Yu	Molecules with Aromaticity or planar hyperacoordinated atoms
	Chun Zhu	Cluster of Phosphorus and Oxygen
29	Weiwei Zhang	基于第一性原理和量子动力学研究有机体系中电子转移过程	2010-9-28	Room215
29	Binju Wang	The neutral hydrolysis of the carbonic acid derivatives: H3O+ is an intermediate	2010-9-28	Room215
28	Jinxia Liang	Graphane Nanoribbons and Nanosheet: A theoretical investigation	2010-5-25	Room215
27	Junfeng Li	The Photophysics process of the Green Fluorescent Chromophore	2010-5-11	Room215
26	Binju Wang	Theoretical Study of Acid-catalyzed Hydrolysis of Amide Using the Cluster Continuum Model	2010-5-4	Room215
25	Xinxin Zhong Haimei Qin	1 Charge Transfer in Organic Molecular Semiconductors 2 Koopmans' Theorem & bond breaking	2010-4-27	Room215
24	Jinxia Liang Ting Liu	1 Optical properties of ZnO and doped-ZnO nanoribbons 2 TvNH: IAG NH from T.vivax	2010-4-13	Room215
23	Yubing Si	Electric Field Effects of Charge Transport in Polymers: From Weak to Strong Coupling Regimes	2010-4-6	Room215
22	Junfeng Li	Deactivation Mechanism of the Green Fluorescent Chromophore	2010-4-2	Room215
21	Shaobin Tang Hujun Xie	1、a:"Vacancies-Induced Magnetic properties of Boron Nitride Nanoribbons by First-Principles Calculations. " b:"Energy-Gap Modulation of BN ribbons by Chemical Functionalization: First-Principles Calculations." by Shaobin Tang. 2、"Density Functional Calculations on Biological Systems" by Hujun Xie.	2008-12-17	Room215
20	Yunfeng Qiu	Exploring the Intramolecule Charge-Transfer States and Structures of m-Aminobenzonitriles	2008-12-4	Room215
19	Hujun Xie	Theoretical Exploring the Reaction Mechanism of Metalloenzymes: Insight from QM Calculations	2008-11-5	Room215
18	Shaobin Tang	Ab-initio QM/MM Simulation in Materials Science VASP	2008-10-23	Room215
17	Shaobin Tang	Role of Defects in Single-Walled Carbon Nanotube Chemical Sensors	2008-05-21	Room229
16	Hujun Xie	Unveil the Mysterious Veil of the Reaction Mechanism in the CODHs	2008-05-14	Room229
15	Ruibo Wu	Broad Substrate Specificity and Reaction Mechanism of Pseudomonas StutzeriL-Rhamnose Isomerase: Insight from QM/MM MD Simulations	2008-05-07	Room229
14	Shaobin Tang	Adsorption studies of 1-Propanethiol on Ga rich - GaAs(001) surface	2008-04-26	Room229
13	Yufeng Qiu	Investigations for ICT in DMABN and Its Derivatives	2008-04-16	Room229
12	Xing Chen	A Computational Strategy for Photochemistry and Photophysics	2008-04-09	Room229
11	Bin Huang	乙醇在金属Pd(111)面上的的吸附	2008-03-25	Room229
10	Hujun Xie	Overview of Combined QM/MM Method	2008-03-18	Room229
10	Ruibo Wu	L-rhamnose isomerase from Pseudomonas stutzeri	2008-03-18	Room229
9	Yufeng Qiu	Calculate the same bond energy in different molecules	2008-03-05	Room229
8	Xing Chen	Theoretical Study on the Excited State of PCN2NM and Its Deactivation Pathway	2008-02-28	Room229
7	Ruibo Wu	Car-Parrinello Molecular Dynamics Simulation	2008.01.09	Room229
6	Hujun Xie	An interesting story in Exploring the interstitial atom in the FeMoco of Nitrogenase–using CO as a sensitive probe	2007.12.24	Room 229
5	Xing Chen	Theoretical Study on the Photobleaching of a Green Fluorescent Protein Homologue	2007.12.10	Room229
4	Shaobin Tang	Controlling the Sense of Enantioselection on Cinchona- Modified Platinum Surface	2007.12.03	Room229
3	Yunfeng Qiu	Calculate the same bond energy in different molecules	2007.11.26	Room229
3	Bin Huang		2007.11.26	Room229
2	Ruibo Wu	Combined QM/MM Study on the Reversible Isomerization of Glucose and Fructose Catalyzed by Pyrococcus furiosus Phosphoglucose Isomerase	2007.11.05	Room229
2	Hujun Xie	The State-of-the-art Quantum Chemitry Calculation in Designing the Organic Light-Emitting Diodes (OLEDs)	2007.11.05	Room229
1	Xing Chen	Review the studies on the DMABN ---A theoretical perspective	2007.10.22.	Room229

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Seminar and Activities

Center for Theoretical Chemistry,Xiamen University 2006.11, All rights reversed.

Center for Theoretical Chemistry,Xiamen University
2006.11, All rights reversed.