Transfer of Frequency-Dependent Polarizabilities: A Tool To Simulate Absorption and Circular Dichroism Molecular Spectra-Reference-Cited by-同舟云学术

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Transfer of Frequency-Dependent Polarizabilities: A Tool To Simulate Absorption and Circular Dichroism Molecular Spectra

Published:2015-05-01 Issue:5 Volume:11 Page:2210-2220
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kessler Jiří¹²,Bouř Petr¹

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Flemingovo náměstí 2, 166 10 Prague, Czech Republic

2. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Hlavova 8, 128 40 Prague, Czech Republic

Funder

Czech Science Foundation

Akademie ved Ceské Republiky

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00136

Reference79 articles.

1. Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra

2. Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

3. Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy

4. Molecular Light Scattering and Optical Activity

5. Amide I vibrational circular dichroism of polypeptides: Generalized fragmentation approximation method

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1. In vitro spectroscopic investigation of groove binding interaction of Fe3O4@CaAl-LDH@L-Dopa with calf thymus DNA;Nucleosides, Nucleotides & Nucleic Acids;2020-04-28

2. Evaluation of Molecular Polarizability and of Intensity Carrying Modes Contributions in Circular Dichroism Spectroscopies;Applied Sciences;2019-11-04

3. Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24;The Journal of Physical Chemistry C;2016-10-18

4. Revised Absolute Configuration of Sibiricumin A: Substituent Effects in Simplified Model Structures Used for Quantum Mechanical Predictions of Chiroptical Properties;Chirality;2016-07-18

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