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浏览/检索结果: 共10条，第1-10条 帮助 限定条件 专题：河南大学    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 The excited-state intramolecular proton transfer in N-H-type dye molecules with a seven-membered-ring intramolecular hydrogen bond: A theoretical insight 期刊论文 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2018, 卷号: 191, 页码: 421-426 作者:  Yuan, Huijuan[1];  Feng, Songyan[2];  Wen, Keke[3];  Guo, Xugeng[4];  Zhang, Jinglai[5] 收藏  |  浏览/下载：5/0  |  提交时间：2019/12/23 ESIPT  TD-DFT  Topological analysis  Potential energy curve   Tunable excited-state intramolecular proton transfer reactions with N-H or O-H as a proton donor: A theoretical investigation 期刊论文 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 187, 页码: 9-14 作者:  Li, Yuanyuan[1];  Wen, Keke[2];  Feng, Songyan[3];  Yuan, Huijuan[4];  An, Beibei[5] 收藏  |  浏览/下载：7/0  |  提交时间：2019/12/23 ESIPT  Intramolecular hydrogen bond  DFT/TD-DFT  Topology analysis   Theoretical insights into the ultrafast excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amide-based N-H center dot center dot center dot N hydrogen-bonding compounds 期刊论文 ORGANIC ELECTRONICS, 2017, 卷号: 45, 页码: 1-8 作者:  An, Beibei[1];  Feng, Songyan[2];  Wen, Keke[3];  Wu, Wenpeng[4];  Yuan, Huijuan[5] 收藏  |  浏览/下载：15/0  |  提交时间：2019/12/23 ESIPT  DET  TD-DFF  Topological analysis  Potential energy surface   Theoretical insights into the excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amino-type hydrogen-bonding dye molecules bearing the 10-aminobenzo[h]quinoline chromophore 期刊论文 DYES AND PIGMENTS, 2017, 卷号: 141, 页码: 195-201 作者:  Zhu, Qiuling[1];  Wen, Keke[2];  Feng, Songyan[3];  Wu, Wenpeng[4];  An, Beibei[5] 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/23 ESIPT  DFT  TD-DFT  Topological analysis  Potential energy surface   Theoretical insight into the excited-state intramolecular proton transfer mechanisms of three amino-type hydrogen-bonding molecules 期刊论文 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 175, 页码: 36-42 作者:  An, Beibei[1];  Yuan, Huijuan[2];  Zhu, Qiuling[3];  Li, Yuanyuan[4];  Guo, Xugeng[5] 收藏  |  浏览/下载：13/0  |  提交时间：2019/12/23 ESIPT  DFT/ID-DFT  Intramolecular hydrogen bond  Cis-trans isomerization  Potential energy curve   Computational studies on amino-type excited-state intramolecular proton transfer and subsequent cis-trans isomerisation reactions of three 2-(2 '-aminophenyl)benzothiazole derivatives 期刊论文 MOLECULAR PHYSICS, 2017, 卷号: 115, 期号: 3, 页码: 288-296 作者:  Zhu, Qiuling[1];  An, Beibei[2];  Yuan, Huijuan[3];  Li, Yuanyuan[4];  Guo, Xugeng[5] 收藏  |  浏览/下载：6/0  |  提交时间：2019/12/23 ESIPT  DFT/TD-DFT  intramolecular hydrogen bond  cis-trans isomerisation  potential energy curve   Theoretical insights into excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,h]phenazine 期刊论文 MOLECULAR PHYSICS, 2016, 卷号: 114, 期号: 20, 页码: 2983-2992 作者:  Li, Yuanyuan[1];  Zhu, Qiuling[2];  An, Beibei[3];  Yuan, Huijuan[4];  Guo, Xugeng[5] 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/23 ESIPT  hydrogen bond  DFT/TD-DFT  CASSCF/CASPT2  CEPs   Theoretical studies on the mechanism of excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,c]phenazine 期刊论文 THEORETICAL CHEMISTRY ACCOUNTS, 2016, 卷号: 135, 期号: 3 作者:  Zhang, Jinglai[1];  Li, Yuanyuan[2];  Guo, Xugeng[3] 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/23 Ab initio calculations  Density functional theory  ESIPT mechanism  Constrained energy profiles   A CASSCF/CASPT2 Insight into Excited-State Intramolecular Proton Transfer of Four Imidazole Derivatives 期刊论文 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 卷号: 36, 期号: 32, 页码: 2374-2380 作者:  Li, Yuanyuan[1];  Wang, Li[2];  Guo, Xugeng[3];  Zhang, Jinglai[4] 收藏  |  浏览/下载：6/0  |  提交时间：2019/12/23 excited-state intramolecular proton transfer  ab initio calculations  substitution effect  CASSCF/CASPT2   Photoinduced excited state intramolecular proton transfer of 2-(2 '-hydroxyphenyl)phenanthro[9,10-d]oxazole: A comprehensive theoretical study 期刊论文 JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2014, 卷号: 294, 页码: 14-19 作者:  Wang, Li[1];  Zhang, Yanxin[2];  Li, Yuanyuan[3];  He, Hongqing[4];  Zhang, Jinglai[5] 收藏  |  浏览/下载：1/0  |  提交时间：2019/12/23 Excited state intramolecular proton transfer  Ab initio  Tautomerization  Surface crossing