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世界理论和计算化学家协会第十一届大会（11th Triennial Congress of the World Association of Theoretical and Computational Chemists）
世界理论和计算化学家协会 第十一届 大会
2017/1/20
This year we will host the 11th Triennial Congress of the World Association of Theoretical and Computational Chemists from August 27 to September 1, 2017 in Munich, Germany. WATOC is the largest theor...
第11届世界理论与计算化学家协会大会（11th Triennial Congress of the World Association of Theoretical and Computational Chemists）
第11届 世界理论与计算化学家协会 大会
2017/1/13
Next year we will host the 11th Triennial Congress of the World Association of Theoretical and Computational Chemists from August 27 to September 1, 2017 in Munich, Germany. WATOC is the largest theor...
International Conference on Theoretical and High Performance Computational Chemistry 2016
Computational Chemistry High Performance Computational Chemistry
2016/7/19
ICT-HPCC16 is supported by Virtual Laboratory for Computational Chemistry (VLCC), Center of Scientific Computing Applications & Research, Chinese Academy of Sciences. It is a international conference ...
Probing Excited-State Electron Transfer by Resonance Stark Spectroscopy:3.Theoretical Foundations and Practical Applications
contracted basis Lanczos algorithm methane vibrational spectroscopy
2016/5/24
Resonance Stark effects are nonclassical Stark effects associated with excited-state charge-transfer processes. The theory of resonance Stark effects developed in Part 2 of this series is generalized ...
Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid
Aqueous peroxynitric acid Raman Theoretical study
2012/4/5
Using density functional theory and polarizable continuum models, we study the Raman spectra of aqueous peroxynitric acid. The calculated results indicate that the solvent effect has significant influ...
Theoretical Investigation on Triplet Excitation Energy Transfer in Fluorene Dimer
Triplet excitation energy transfer Constrained density functional theory Mar-cus formula Wavepacket diffusion method
2012/4/5
Triplet-triplet energy transfer in fluorene dimer is investigated by combining rate theories with electronic structure calculations. The two key parameters for the control of energy transfer, electron...
Theoretical Study on First Hyperpolarizabilities of End-Capped Triply Branched Dendrimers
Dendritic chromophore Nonlinear optical Hyperpolarizability
2012/4/5
A series of end-capped triply branched dendritic chromophores have been studied by means of density functional theory calculations. It is found that the second order nonlinear optical properties of th...
Theoretical Study on Impact of Single Water Molecule on OH+O3 Reaction
Ozone OH H2O Atmospheric chemistry Quantum chemical calculation
2012/4/5
Quantum chemical calculations are performed to study the reactions of OH and ozone with-out and with water to estimate whether the single water molecule can decrease the energy barrier of the OH radic...
Theoretical Studies on Structures and Spectroscopic Properties of Highly Efficient Phosphorescent [Ru(terpy)(phen)X]+ Complexes
Mixed-ligand Ru(II) complexes Electronic structure Spectroscopic property DFT calculation UB3LYP method
2012/4/5
The ground and the lowest-lying triplet excited state geometries, electronic structures, and spectroscopic properties of three mixed-ligand Ru(II) complexes [Ru(terpy)(phen)X]+(terpy=2,2',6',20'-terpy...
A theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculations
Para-substituted nitrosobenzenes C-N bond rotation polar substituent effect
2010/10/18
The activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes were calculated using the density functional theory (DFT) and second-order Møller-Plesset (MP2...
Experimental and Theoretical Characterization of an AC Electroosmotic Micromixer
Experimental Theoretical Characterization AC Electroosmotic Micromixer
2010/9/14
We have reported on a novel microfluidic mixer based on AC electroosmosis. To elucidate the mixer characteristics, we performed detailed measurements of mixing under various experimental conditions in...
The Theoretical Study of Si Core Levels for the Change of Oxidation State
Theoretical Si Core Levels the Change of Oxidation State
2010/9/17
The investigations of Si 1s and 2p photoelectron spectra of a poly-Si plate with natural oxide layers based on high energy excitation using X-ray tubes with three kinds of target (Mg Kα, Zr Lα and Ag ...
Theoretical Study on Sulfur Dioxide Absorption with Citrate Solution
citrate solution,absorption,sulfur dioxide, theoretical analysis
2009/11/13
The citrate absorption of SO2 is currently one of the most successful and economic methods to harness sulfur dioxide pollution. In order to theoretically elucidate the mechanism of SO2 absorption by c...
Synthesis of methyl (E)-2',4''-thiazachalcones and their N-alkyl derivatives, photochemistry with theoretical calculations and antimicrobial activities
Thiazachalcones N-decyl-4-thiazaclaconium bromide photodimerization antimicrobial activity
2010/4/8
A series of 9 new (E)-thiazachalcones (1-3), and their N-alkyl substituted derivatives (4-6), and stereoselective dimerization products (7-9) were synthesized, then tested for antimicrobial activity a...
Theoretical Study on Properties of New Isotope 265Bh
relativistic mean field superheavy nuclei binding energy lifetimes
2007/8/15
2006Vol.45No.4pp.681-686DOI:
Theoretical Study on Properties of New Isotope 265Bh
ZHANG Hong-Fei,1,3 ZUO Wei,1,2 LI Jun-Qing,1,2,5 Soojae Im,1,2 MA Zhong-Yu,2,4 and CHEN Bao-Qiu2,...