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浏览/检索结果: 共28条，第1-10条 帮助 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 role of dispersion and anharmonic corrections in conformational analysis of flexible molecules: the allyl group rotamerization of matrix isolated safrole 期刊论文 Physical chemistry chemical physics : PCCP, 2019 作者:  Zhang Hongli[1];  Krupa Justyna[2];  Wierzejewska Maria[3];  Biczysko Malgorzata[4] 收藏  |  浏览/下载：2/0  |  提交时间：2019/04/22 Hydrogen detachment driven by a repulsive 1 pi sigma* state - an electron localization function study of 3-amino-1,2,4-triazole 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 页码: 5210-5216 作者:  Bil, Andrzej[1];  Latajka, Zdzislaw[2];  Biczysko, Malgorzata[3] 收藏  |  浏览/下载：5/0  |  提交时间：2019/04/24 Computational challenges in Astrochemistry 期刊论文 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2018, 卷号: 8 作者:  Biczysko, Malgorzata[1];  Bloino, Julien[2];  Puzzarini, Cristina[3] 收藏  |  浏览/下载：4/0  |  提交时间：2019/04/24 Molecules in confinement in clusters, quantum solvents and matrices: general discussion 期刊论文 FARADAY DISCUSSIONS, 2018, 卷号: 212, 页码: 569-601 作者:  Bacic, Zlatko[1];  Benoit, David[2];  Biczysko, Malgorzata[3];  Bowman, Joel[4];  Bradforth, Stephen[5] 收藏  |  浏览/下载：4/0  |  提交时间：2019/04/22 Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light 期刊论文 FARADAY DISCUSSIONS, 2018, 卷号: 212, 页码: 421-441 作者:  Biczysko, Malgorzata[1];  Krupa, Justyna[2];  Wierzejewska, Maria[3] 收藏  |  浏览/下载：5/0  |  提交时间：2019/04/22 Simulation of realistic electronic spectra band-shapes: The role of vibrational effects 期刊论文 ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 卷号: 255 作者:  Biczysko, Malgorzata[1];  Bloino, Julien[2] 收藏  |  浏览/下载：4/0  |  提交时间：2019/04/22 Accurate geometries for "Mountain pass" regions of the Ramachandran plot using quantum chemical calculations 期刊论文 PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2018, 卷号: 86, 页码: 273-278 作者:  Jiang, Zhongming[1];  Biczysko, Malgorzata[2];  Moriarty, Nigel W.[3] 收藏  |  浏览/下载：3/0  |  提交时间：2019/04/24 backbone  B3LYP-D3  DFT  local structure  poly-peptides  protein  unusual arrangements   Role of anharmonic effects in analysis of astrochemical observations: IR signatures and thermodynamics 期刊论文 ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254 作者:  Bloino, Julien[1];  Biczysko, Malgorzata[2];  Puzzarini, Cristina[3] 收藏  |  浏览/下载：3/0  |  提交时间：2019/04/24 Computational challenges in astrochemistry 期刊论文 ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254 作者:  Biczysko, Malgorzata[1];  Bloino, Julien[2];  Puzzarini, Cristina[3] 收藏  |  浏览/下载：2/0  |  提交时间：2019/04/24 Structural and Vibrational Properties of lodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 页码: 7917-7924 作者:  Palmer, Michael H.[1];  Biczysko, Malgorzata[2];  Peterson, Kirk A.[3];  Stapleton, Christopher S.[4];  Wells, Simon P.[5] 收藏  |  浏览/下载：2/0  |  提交时间：2019/04/24