Literature DB >> 22236047

Recent advances in wave function-based methods of molecular-property calculations.

Trygve Helgaker1, Sonia Coriani, Poul Jørgensen, Kasper Kristensen, Jeppe Olsen, Kenneth Ruud.   

Abstract

Mesh：

Year:  2012        PMID： 22236047     DOI： 10.1021/cr2002239

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  23 in total

1.  Preparation and coherent manipulation of pure quantum states of a single molecular ion.

Authors:  Chin-Wen Chou; Christoph Kurz; David B Hume; Philipp N Plessow; David R Leibrandt; Dietrich Leibfried
Journal:  Nature       Date:  2017-05-10       Impact factor: 49.962

2.  Correlation between molecular acidity (pKa) and vibrational spectroscopy.

Authors:  Niraj Verma; Yunwen Tao; Bruna Luana Marcial; Elfi Kraka
Journal:  J Mol Model       Date:  2019-01-30       Impact factor: 1.810

Review 3.  Computational NMR of Carbohydrates: Theoretical Background, Applications, and Perspectives.

Authors:  Leonid B Krivdin
Journal:  Molecules       Date:  2021-04-22       Impact factor: 4.411

4.  Finding Our Way in the Dark Proteome.

Authors:  Asmit Bhowmick; David H Brookes; Shane R Yost; H Jane Dyson; Julie D Forman-Kay; Daniel Gunter; Martin Head-Gordon; Gregory L Hura; Vijay S Pande; David E Wemmer; Peter E Wright; Teresa Head-Gordon
Journal:  J Am Chem Soc       Date:  2016-07-19       Impact factor: 15.419

5.  Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.

Authors:  Manuel Hodecker; Malgorzata Biczysko; Andreas Dreuw; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2016-05-26       Impact factor: 6.006

6.  Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model.

Authors:  Karen Oda Hjorth Minde Dundas; Maarten T P Beerepoot; Magnus Ringholm; Simen Reine; Radovan Bast; Nanna Holmgaard List; Jacob Kongsted; Kenneth Ruud; Jógvan Magnus Haugaard Olsen
Journal:  J Chem Theory Comput       Date:  2021-05-19       Impact factor: 6.006

7.  Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol.

Authors:  Franco Egidi; Tommaso Giovannini; Matteo Piccardo; Julien Bloino; Chiara Cappelli; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2014-06-10       Impact factor: 6.006

8.  Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity.

Authors:  Julien Bloino; Malgorzata Biczysko; Vincenzo Barone
Journal:  J Phys Chem A       Date:  2015-12-01       Impact factor: 2.781

9.  Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.

Authors:  Vincenzo Barone; Malgorzata Biczysko; Julien Bloino
Journal:  Phys Chem Chem Phys       Date:  2014-02-07       Impact factor: 3.676

10.  Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity.

Authors:  Felix Plasser; Florian Glöcklhofer
Journal:  European J Org Chem       Date:  2021-05-05
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