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浏览/检索结果: 共6条，第1-6条 帮助 已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序作者升序作者降序提交时间升序提交时间降序题名升序题名降序 Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 页码: 8479-8490 作者:  Fornaro, Teresa[1];  Biczysko, Malgorzata[2];  Bloino, Julien[3];  Barone, Vincenzo[4] 收藏  |  浏览/下载：8/0  |  提交时间：2019/04/26 Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 卷号: 12, 页码: 2820-2833 作者:  Hodecker, Manuel[1];  Biczysko, Malgorzata[2];  Dreuw, Andreas[3];  Barone, Vincenzo[4] 收藏  |  浏览/下载：3/0  |  提交时间：2019/04/26 Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil-Water Complexes and Uracil Dimers 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 卷号: 119, 页码: 4224-4236 作者:  Fornaro, Teresa[1];  Burini, Diletta[2];  Biczysko, Malgorzata[3];  Barone, Vincenzo[4] 收藏  |  浏览/下载：2/0  |  提交时间：2019/04/26 Anharmonicity Effects in IR Spectra of [Re(X)(CO)(3)(alpha-diimine)] (alpha-diimine=2,2 '-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 卷号: 119, 页码: 10137-10146 作者:  Kvapilova, Hana[1];  Vlcek, Antonin, Jr.[2];  Barone, Vincenzo[3];  Biczysko, Malgorzata[4];  Zalis, Stanislav[5] 收藏  |  浏览/下载：5/0  |  提交时间：2019/04/30 Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes 期刊论文 THEORETICAL CHEMISTRY ACCOUNTS, 2015, 卷号: 134 作者:  Barone, Vincenzo[1];  Biczysko, Malgorzata[2];  Latouche, Camille[3];  Pasti, Andrea[4] 收藏  |  浏览/下载：6/0  |  提交时间：2019/04/30 Indigoids  Quantum mechanical calculations  TD-DFT  Electronic spectra line shapes   Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 卷号: 119, 页码: 10496-10510 作者:  Najbauer, Eszter E.[1];  Bazso, Gabor[2];  Apostolo, Rui[3];  Fausto, Rui[4];  Biczysko, Malgorzata[5] 收藏  |  浏览/下载：3/0  |  提交时间：2019/04/30