Computational chemistry:predictions of spectra, structures, and reactivity in organic and physical chemistry
Computational chemistry:predictions of spectra, structures, and reactivity in organic and physical chemistry
批准号:
674-2008
负责人:
Goddard, John
金额:
$3.86万
依托单位:
依托单位国家:
加拿大
项目类别:
Discovery Grants Program - Individual
财政年份:
2009
资助国家:
加拿大
项目状态:
已结题
起止时间:
2009-01-01 至 2010-12-31
中文摘要
我们的研究使用在计算机上实现的量子力学技术来预测分子的可靠的能量、结构和光谱数据。选择计算方法的扩展和验证是确保激发态或过渡态理论预测的可靠性的必要前提,因为实验信息往往是不可用的。我们研究的一部分检验了不受限制密度泛函理论描述单线态双基的能力。并与常规的臭氧及其反应的多构型自洽场方法进行了比较。时间依赖密度泛函理论和CASSCF/CASPT2用于研究氧荧光素等生物重要分子的结构和电子能谱。由于与溶剂和/或酶活性位点的相互作用而产生的影响也包括在内。密度泛函理论被用于研究钌催化炔烃加成烯烃(如降冰片二烯)的反应物、中间体、过渡态和产物。
英文摘要
Our research uses the techniques of quantum mechanics as implemented on computers to predict reliable energetic, structural, and spectroscopic data for molecules . The extension and validation of selected computational approaches is a necessary prerequisite to ensure the reliability of the theoretical predictions on excited states or for transition states for which experimental information is often unavailable. One part of our research examines the ability of unrestricted density functional theory to describe singlet biradicals. Comparisons are made with more conventional multi-configuration self consistent field approaches for ozone and its reactions. Time dependent density functional theory and CASSCF/CASPT2 are used to study the structures and electronic spectra of biologically important molecules such as oxyluciferins. Effects due to interactions with solvent and/or an enzyme active site are being included. Density functional theory is being employed to study reactants, intermediates, transition states and products for the ruthenium catalyzed addition of alkynes to alkenes such as norbornadiene.
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Computational chemistry:predictions of spectra, structures, and reactivity in organic and physical chemistry
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批准号:674-2008
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.86万
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财政年份:2013
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负责人:Goddard, John
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依托单位:
Computational chemistry:predictions of spectra, structures, and reactivity in organic and physical chemistry
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批准号:674-2008
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.86万
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财政年份:2011
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负责人:Goddard, John
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依托单位:
Computational chemistry:predictions of spectra, structures, and reactivity in organic and physical chemistry
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批准号:674-2008
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.86万
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财政年份:2010
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负责人:Goddard, John
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依托单位:
Computational chemistry:predictions of spectra, structures, and reactivity in organic and physical chemistry
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批准号:674-2008
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.86万
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财政年份:2008
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负责人:Goddard, John
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依托单位:
Computational chemistry of radicals, biradicals and excited states
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批准号:674-2003
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.74万
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财政年份:2007
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负责人:Goddard, John
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依托单位:
Computational chemistry of radicals, biradicals and excited states
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批准号:674-2003
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.74万
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财政年份:2006
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负责人:Goddard, John
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依托单位:
Computational chemistry of radicals, biradicals and excited states
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批准号:674-2003
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.74万
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财政年份:2005
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负责人:Goddard, John
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依托单位:
Computational chemistry of radicals, biradicals and excited states
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批准号:674-2003
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.74万
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财政年份:2004
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负责人:Goddard, John
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依托单位:
Computational chemistry of radicals, biradicals and excited states
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批准号:674-2003
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.74万
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财政年份:2003
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负责人:Goddard, John
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依托单位:
Computational quantum chemistry: Structures, reactivities and spectroscopies of inorganic and organic systems
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批准号:674-1999
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.06万
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财政年份:2002
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负责人:Goddard, John
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依托单位:
Computational quantum chemistry: Structures, reactivities and spectroscopies of inorganic and organic systems
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批准号:674-1999
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.06万
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财政年份:2001
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负责人:Goddard, John
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依托单位:
Computational quantum chemistry: Structures, reactivities and spectroscopies of inorganic and organic systems
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批准号:674-1999
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.06万
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财政年份:2000
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负责人:Goddard, John
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依托单位:
Computational quantum chemistry: Structures, reactivities and spectroscopies of inorganic and organic systems
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批准号:674-1999
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项目类别:Discovery Grants Program - Individual
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资助金额:$3.06万
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财政年份:1999
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负责人:Goddard, John
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依托单位:
Quantum chemical predictions of structures, spectra, and reactivities
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批准号:674-1995
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项目类别:Discovery Grants Program - Individual
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资助金额:$2.61万
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财政年份:1997
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负责人:Goddard, John
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依托单位:
Computer cluster for numerically intensive calculations
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批准号:197064-1997
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项目类别:Research Tools and Instruments - Category 1 (<$150,000)
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资助金额:$6.99万
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财政年份:1996
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负责人:Goddard, John
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依托单位:
Quantum chemical predictions of structures, spectra, and reactivities
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批准号:674-1995
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项目类别:Discovery Grants Program - Individual
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资助金额:$2.61万
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财政年份:1996
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负责人:Goddard, John
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依托单位:
Quantum chemical predictions of structures, spectra, and reactivities
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批准号:674-1995
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项目类别:Discovery Grants Program - Individual
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资助金额:$2.61万
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财政年份:1995
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负责人:Goddard, John
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依托单位:
Quantum chemical predictions of structure, spectra, and reactivity
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批准号:674-1992
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项目类别:Discovery Grants Program - Individual
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资助金额:$2.2万
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财政年份:1994
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负责人:Goddard, John
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依托单位:
Quantum chemical predictions of structure, spectra, and reactivity
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批准号:674-1992
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项目类别:Discovery Grants Program - Individual
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资助金额:$2.2万
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财政年份:1993
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负责人:Goddard, John
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依托单位:
Quantum chemical predictions of structure, spectra, and reactivity
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批准号:674-1992
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项目类别:Discovery Grants Program - Individual
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资助金额:$2.2万
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财政年份:1992
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负责人:Goddard, John
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依托单位:
国内基金
海外基金
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批准号:21224001
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项目类别:专项基金项目
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资助金额:24.0万元
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批准年份:2012
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项目类别:青年科学基金项目
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资助金额:25.0万元
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批准年份:2011
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Science China Chemistry
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批准号:21024801
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资助金额:24.0万元
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批准年份:2010
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负责人:朱晓文
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高温气化过程中煤灰矿物质演变规律的量子化学计算与实验研究
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批准号:50906055
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资助金额:20.0万元
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批准年份:2009
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运用Linkage Chemistry合成新型聚合物缀合物和刷形共聚物
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批准号:90813026
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合成新的树枝状共轭大分子
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项目类别:面上项目
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依托单位:
计算化学E-SCIENCE研究与示范应用
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项目类别:重大研究计划
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