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浏览/检索结果: 共5条，第1-5条 帮助 限定条件 专题：山东大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Thiol-thione tautomerism in 2-pyridinethione: Effect of hydration 期刊论文 Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems, 2006, 期号: 1, 页码: 51-60 作者:  Fu AP;  Li HL;  Du DM 收藏  |  浏览/下载：4/0  |  提交时间：2020/01/03 tautomerization  thione  thiol  hybrid density functional methods  DOUBLE PROTON-TRANSFER  DENSITY-FUNCTIONAL THEORY  HYDROGEN-BONDED COMPLEXES  FORMIC-ACID DIMER  AB-INITIO  GAS-PHASE  MATRIX-ISOLATION  PROTOMERIC EQUILIBRIA  EXCITED-STATES  HYDROXYPYRIDINE-PYRIDONE   Structural properties and electron transfer reactivity of NX3/NX3+ (X=H, F) coupling systems 期刊论文 Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems, 2005, 期号: 2, 页码: 165-174 作者:  Sun Q;  Qin M;  Bu YX;  Han KL 收藏  |  浏览/下载：5/0  |  提交时间：2020/01/03 DFT calculations  electron transfer reactivity  activation energy  coupling matrix element  MP2 calculations  contact distance dependence analysis  INNER-SPHERE REORGANIZATION  DENSITY-FUNCTIONAL THEORY  ION-MOLECULE REACTIONS  AB-INITIO  CORRELATION-ENERGY  PROTON-TRANSFER  RADICAL-CATION  AMMONIA DIMER  STATE  GAS   Theoretical studies on structural properties and electron transfer reactivity of the C_4H_4O/C_4H_4O~+ furan coupling pair 期刊论文 Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems, 2004, 期号: 1, 页码: 161-172 作者:  Shihai Yan;  Yuxiang Bu;  Lixiang Sun 收藏  |  浏览/下载：3/0  |  提交时间：2020/01/03 electron transfer reactivity  density functional theory calculations  activation energy  coupling matrix element  C_4H_4O/C_4H_4O~+ coupling system   Theoretical studies on structural properties and electron transfer reactivity of the C4H4O/C4H4O+ furan coupling pair 期刊论文 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 卷号: 671, 期号: 1-3, 页码: 161-172 作者:  Yan, SH;  Bu, YX;  Sun, LX 收藏  |  浏览/下载：3/0  |  提交时间：2020/01/03 electron transfer reactivity  density functional theory calculations  activation energy  coupling matrix element  C4H4O/C4H4O+ coupling system   Theoretical study of self-exchange electron-transfer reactions for the M(H2O)(6)(2+/3+) (M = V, Cr, Mn, and Fe) systems 期刊论文 International Journal of Quantum Chemistry, 2000, 卷号: 78, 期号: 1, 页码: 32-41 作者:  Zhang DJ.;  Feng DC.;  Liu CB.;  Zhuang BY. 收藏  |  浏览/下载：3/0  |  提交时间：2020/01/14 Electron transfer  Activation model  Perturbation theory  Ab initio  Sphere reorganization energy  Transfer matrix-elements  Diatomic-molecules  Gaseous-phase  Complexes