Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments-Reference-Cited by-同舟云学术

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Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments

Published:2020-12-16 Issue:4 Volume:4 Page:2000223
ISSN:2513-0390
Container-title:Advanced Theory and Simulations
language:en
Short-container-title:Advcd Theory and Sims

Author:

Kirchner Barbara¹^ORCID,Blasius Jan¹^ORCID,Esser Lars¹,Reckien Werner¹^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry Rheinische Friedrich‐Wilhelms‐Universität Bonn Beringstr. 4+6 D‐53115 Bonn Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

Wiley

Subject

Multidisciplinary,Modeling and Simulation,Numerical Analysis,Statistics and Probability

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/adts.202000223

Reference124 articles.

1. Computing vibrational spectra from ab initio molecular dynamics

2. Estimating the Hydrogen Bond Energy

3. Interplay of Exciton Coupling and Large-Amplitude Motions in the Vibrational Circular Dichroism Spectrum of Dehydroquinidine

4. Cooperative versus dispersion effects: What is more important in an associated liquid such as water?

5. What can clusters tell us about the bulk?

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1. Reducing Uncertainties in and Analysis of Ionic Liquid Trajectories;Comprehensive Computational Chemistry;2024

2. Exploring the Influence of the Phosphorus‐Heteroatom Substitution in Nicotine on Its Electronic and Vibrational Spectroscopic Properties;Chemistry – A European Journal;2023-12-14

3. Efficient Prediction of Mole Fraction Related Vibrational Frequency Shifts;The Journal of Physical Chemistry Letters;2023-11-16

4. Vibrational circular dichroism spectra of natural products by means of the nuclear velocity perturbation theory;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2023-10

5. Strata-NeRF : Neural Radiance Fields for Stratified Scenes;2023 IEEE/CVF International Conference on Computer Vision (ICCV);2023-10-01

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