关于举行挪威科技大学De Chen院士报告会的通知澳门金沙总站

By admin in 科技中心 on 2019年5月5日

报告题目:Catalyst Development from Rational Design and Multidimensional
Taming of Electrons

引用自:https://www.maplesoft.com/products/toolboxes/quantumchemistry/

报 告 人:De Chen 教授(挪威工程院院士)

Quantum Chemistry Toolbox from RDMChem

主 持 人:余皓教授

Predict, explore, and design novel molecules in a powerful, easy-to-use
environment

报告时间:2018年1月24日(星期三)下午15:00

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报告地点:五山逸夫工程馆四楼会议室

The Maple Quantum Chemistry Toolbox from RDMChem combines modern quantum
chemistry software techniques with the mathematical power and usability
of Maple to provide a comprehensive, easy-to-use environment for the
parallel computation of the electronic energies and properties of
molecules. With this toolbox, you can:

欢迎广大师生积极参加!

  • Define molecules instantly from a database of more than 96 million
    molecules

  • Run quantum computations with well-known electronic structure
    methods as well as recently developed advanced methods, enabling
    cutting-edge research

  • Analyze molecular energies and properties through
    publication-quality, 2-D and 3-D plots and animations.

化学与化工学院

The toolbox includes density functional theory and wave function methods
as well as advanced reduced density matrix techniques. The RDM
techniques, which are unique to the toolbox, are well-suited for
strongly correlated molecules where they can accurately describe quantum
effects that are difficult to treat by conventional methods.

2018年1月15日

The Quantum Chemistry Toolbox is designed and implemented by RDMChem
LLC, which was founded to develop the next generation of computational
chemistry software with applications to engineering, molecular biology,
and physics.

报告人简介

Key Features

陈德,1962年生,教授、挪威工程院院士。主要从事工业催化、能源转化与储能材料、天然气与生物质转化、动力学分析等基础研究与应用开发工作,参与并负责多项国际重大项目,研究项目资金10余亿挪威克朗。近年来,在JACS、Adv.
Mater.、Energy Environ. Sci.、ACS Catal.、J. Catal.、AIChE J.、Chem.
Eng. Sci.等国际杂志上发表论文300余篇,引用 8000余次(H-index 55),
国际会议报告300余篇。作为挪威科技大学炭材料研究组织的协调人,策划和组织了材料、医学、生物、化学工程等多个领域的研究人员进行纳米碳的开发和应用工作。此外,在催化剂设计与开发、锥型振动热天平在催化中的应用、3D储能材料(锂电池和超级电容器)、二氧化碳高温固体吸附剂合成及吸附强化重整制氢等领域作出了较大的贡献,取得了较好的社会、经济和环保效益。

Instant definition of molecules from a database of over 96 million
molecules

Abstract:

Easy-to-use Maple commands for state-of-the-art parallel electronic
structure methods

A key objective of catalysis research is to develop catalysts with 100%
selectivity, extremely high activity, low energy consumption and long
lifetime. With this motivation, scientists have long searched for the
catalyst development by rational design to obtain best catalysts for
industrial processes at selected reaction conditions, through
computational design of solid catalysts and engineering of electronic
structure of materials. We have developed a modified unity bond
index-quadratic exponential potential (UBI-QEP) method to predict
adsorption heat and activation energy of C-H, C-O and C-C bond
cleavage/formation on all transition metal surfaces. It has remarkably
reduced the computational cost up to 105-106 times, but with similar
accuracy as DFT. It has been successfully applied to the catalyst
rational design and computational screen of catalysts by microkinetic
modeling and volcano plot against C, O and H binding energy as deor. In
addition, we developed methods for engineering of surface electronic
structure of catalysts to achieve the best designed catalysts via
multidimensional taming of electrons. The tool boxes for
multidimensional taming of electrons have been established in terms of d
band state, beyond d band center namely partial charge or oxidation
state. Moreover, we developed a new theory and method for kinetic
analysis and design of redox catalytic cycle. The applications of these
tool boxes to steam reforming, Fischer-Tropsch synthesis to olefins, CO
oxidation and ethylene oxychlorination will be illustrated.

Access to modern 2-RDM methods for advanced treatment of highly
correlated molecules

附件:无

Molecular geometry optimization powered by Maple’s state-of-the-art
optimization solvers

Easy computation and analysis of quantum-mechanical and thermodynamic
properties

澳门金沙总站,Interactive 3-D plots of molecules and molecular orbitals inside your
Maple document

Interactive 3-D animations of molecular vibrations

Interactive Maplet interface for rapid exploration of a molecule and its
properties

Maple commands that can handle the most demanding computations

Curricula and lessons for using the toolbox in Chemistry and Physics
courses

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