搜索结果: 1-15 共查到“化学 functional”相关记录23条 . 查询时间(0.421 秒)
西南交通大学杨维清教授团队在国际著名期刊Advanced Functional Materials上发表超快热动力控制合成原创性成果
西南交通大学 杨维清 教授 超快热动力 太阳能电池 光电探测
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2020/4/13
高温热注入法是广泛应用于多个领域的经典化学合成方法，该方法的特点之一是需要外部物理冷却来使系统热力学低于反应阈值从而快速终止化学合成。尤其是合成钙钛矿量子点，注入前驱体后几秒钟就需要通过外部冷却使合成终止，从而获得高质量量子点。自从高温热注入法于2015年被应用于合成钙钛矿量子点以来，基于该方法合成的钙钛矿量子点在LED，太阳能电池，光电探测等多个领域都取得显著的成果。然而关于如何更高效地使系统热...
华侨大学詹国武教授课题组在国际权威期刊《Advanced Functional Materials》发表论文（图）
华侨大学 詹国武 教授 课题组 国际权威 期刊 Advanced Functional Materials 发表论文
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2019/9/11
近日，我校化工学院詹国武教授课题组在集成催化剂制备领域又获得重要研究进展，相关研究成果在国际权威期刊《Advanced Functional Materials》上发表，论文题目为“Rational Engineering of Multilayered Co3O4/ZnO Nanocatalysts through Chemical Transformations from Matryoshka...
四川大学化学工程学院储伟教授课题组在Advanced Functional Materials上发表封面论文（图）
四川大学化学工程学院 储伟 教授 Advanced Functional Materials 高能量 功率密度 超级电容器
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2019/2/27
近日，四川大学化学工程学院储伟教授与清华大学、沙特阿卜杜拉国王科技大学等高校学者合作在高能量-功率密度超级电容器研究方面取得重要进展，相关研究成果“Cross-Coupled Macro-Mesoporous Carbon Network toward Record High Energy-Power Density Supercapacitor at 4 V”发表于国际顶级期刊《Advanced...
Nanoparticle Building Blocks for Functional Structures
Artificial enzyme Water-soluble catalyst
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2014/11/20
A major goal in material science is achieving a desired function using structures fabricated with designed building blocks. Advanced synthetic and self-assembly techniques allow various nanomaterials ...
Assembly Of Surface Engineered Nanoparticles For Functional Materials
nanoparticle self-assembly surface chemistry
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2014/11/20
Nanoparticles are regarded as exciting new building blocks for functional materials due to their fascinating physical properties because of the nano-confinement. Organizing nanoparticles into ordered ...
What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
Density Functional Theory Artificial Catalytic Water Splitting
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2014/8/21
Water splitting by artificial catalysts is a critical process in the production of hydrogen gas as an alternative fuel. In this paper, we examine the essential role of theoretical calculations, with p...
Bayesian approach to electron correlation in density functional theory
Bayesian electron correlation density functional theory Chemical Physics
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2012/5/17
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT...
Assessment of density functional approximations for the hemibonded structure of water dimer radical cation
Assessment of density functional approximations hemibonded structure water dimer radical cation Chemical Physics
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2012/4/20
Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radi...
Density Functional Resonance Theory: complex density functions, convergence, orbital energies, and functionals
Density Functional Resonance Theory complex density functions convergence orbital energies functionals
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2012/2/29
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are s...
Photodissociation and Density Functional Calculations of Small VmOn+ Clusters
Mass spectrometry Mass-selection Photodissociation Vanadium oxide cluster
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2012/4/5
Oxygen-poor vanadium oxide clusters, V2On+ (n=1, 2), V3On+ (n=1, 2, 3), and V4O3+, were produced by laser vaporization and were mass-selected and photodissociated with 532 and 266 nm photons. The geom...
Constraining density functional approximations to yield self-interaction free potentials
Constraining density functional approximations self-interaction free potentials
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2011/8/18
Abstract: Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to constrain the effective l...
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
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2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...
Combination of many-body and density-functional theories
many-body density-functional
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2011/9/1
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-referen...
Density functional theory investigation of electrophilic addition reaction of chlorine to tricyclo[4.2.2.22,5]dodeca-1,5-diene
DFT calculations intrinsic reaction coordinates transannular reactions
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2010/10/14
Potential energy surface (PES) of the tricyclo[4.2.2.22,5]dodeca- 1,5-diene (TCDD)-Cl2 system was studied by B3LYP/6-311+G(d,p) method and the configurations [reactants, molecular charge-transfer (CT)...
A density functional theory study of oxidation of benzene to phenol by N2O on Fe- and Co-ZSM-5 clusters
DFT benzene oxidation phenol N2O Fe-ZSM-5 Co-ZSM-5
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2010/4/8
Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [(SiH3)4AlO4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZS...