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RSC Advances, ISSN 2046-2069, 2018, Volume 8, Issue 49, pp. 27900 - 27918
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 09/2012, Volume 2, Issue 5, pp. 762 - 770
Journal Article
08/2018, Volume 8, Issue 49, pp. 279 - 27918
In this paper we present a theoretical-computational methodology specifically aimed at describing processes involving internal conversion or intersystem... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2016, Volume 18, Issue 4, pp. 28175 - 28182
Journal Article
Journal of Molecular Evolution, ISSN 0022-2844, 7/2019, Volume 87, Issue 4, pp. 175 - 183
Journal Article
Environmental Science and Technology, ISSN 0013-936X, 04/2017, Volume 51, Issue 8, pp. 4280 - 4288
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 11/2016, Volume 116, Issue 22, pp. 1723 - 1730
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 11/2016, Volume 116, Issue 22, pp. 1723 - 1730
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2018, Volume 2, Issue 37, pp. 24369 - 24378
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2017, Volume 13, Issue 11, pp. 5506 - 5514
Journal Article
ISSN 1463-9076, 7/2016, Volume 18, Issue 27, pp. 1845 - 18459
Here, a methodology is proposed to investigate the collective fluctuation modes of an arbitrary set of observables, maximally contributing to the fluctuation... 
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 09/2012, Volume 2, Issue 5, pp. 762 - 770
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 02/2017, Volume 669, pp. 119 - 124
In this study we report the modeling of the absorption spectrum of riboflavin in water using a hybrid quantum/classical mechanical approach, the MD-PMM... 
Riboflavin | Molecular dynamics | Perturbed matrix method | Quantum chemistry | Absorption spectrum | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | QM/MM | FLAVIN-RELATED-COMPOUNDS | EXCITED-STATES | DENSITY | SPECTROSCOPY | PHOTOPHYSICS | DYNAMICS | FORCE-FIELD | ELECTRONIC-STRUCTURE | WATER | Analysis | Models
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 10/2013, Volume 117, Issue 41, pp. 12383 - 12390
The amide I' infrared spectrum of a α-helical photoswitchable peptide is calculated here by means of a mixed quantum mechanics/molecular dynamics... 
Quantum Theory | Spectrophotometry, Infrared | Peptides - chemistry | Protein Unfolding | Amides - chemistry | Models, Molecular | Molecular Dynamics Simulation | Protein Folding | Photochemical Processes | Infrared spectroscopy | Protein folding | Analysis | Index Medicus | Residues | Spectroscopy | Infrared | Peptides | Mathematical analysis | Switches | Amides | Spectra
Journal Article
Biophysical Journal, ISSN 0006-3495, 2004, Volume 86, Issue 6, pp. 3855 - 3862
Journal Article