Literature DB >> 11184203

Chemistry. Beyond platonic molecules.

J M Bowman1.   

Abstract

Molecular motion is influenced by quantum mechanics, which thus affect molecular properties such as their reactivity and the ease with which they isomerize. In his Perspective, Bowman describes recent theoretical advances that allow accurate quantum mechanical calculation of molecular motions for ever larger systems.

Year:  2000        PMID: 11184203     DOI: 10.1126/science.290.5492.724

Source DB:  PubMed          Journal:  Science        ISSN: 0036-8075            Impact factor:   47.728


  6 in total

1.  Increase of Radiative Forcing through Midinfrared Absorption by Stable CO2 Dimers?

Authors:  Dennis F Dinu; Pit Bartl; Patrick K Quoika; Maren Podewitz; Klaus R Liedl; Hinrich Grothe; Thomas Loerting
Journal:  J Phys Chem A       Date:  2022-05-09       Impact factor: 2.944

2.  CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.

Authors:  Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Paola Cimino; Emanuele Penocchio; Cristina Puzzarini
Journal:  J Chem Theory Comput       Date:  2015-08-07       Impact factor: 6.006

3.  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

4.  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

5.  Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.

Authors:  Teresa Fornaro; Malgorzata Biczysko; Susanna Monti; Vincenzo Barone
Journal:  Phys Chem Chem Phys       Date:  2014-02-17       Impact factor: 3.676

6.  Saddle point localization of molecular wavefunctions.

Authors:  Georg Ch Mellau; Alexandra A Kyuberis; Oleg L Polyansky; Nikolai Zobov; Robert W Field
Journal:  Sci Rep       Date:  2016-09-15       Impact factor: 4.379

  6 in total

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