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5 articles related to "Quantum Mechanical Calculations"

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Articles

Review

Published on 22 Feb 2019

Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments

in Theoretical and Computational Chemistry

Krzysztof B. Beć
Christian W. Huck

Frontiers in Chemistry

doi 10.3389/fchem.2019.00048

60,243 views
279 citations

Original Research

Published on 26 Mar 2021

Conformational Shifts of Stacked Heteroaromatics: Vacuum vs. Water Studied by Machine Learning

in Theoretical and Computational Chemistry

Johannes R. Loeffler
Monica L. Fernández-Quintero
Franz Waibl
Patrick K. Quoika
Florian Hofer
Michael Schauperl
Klaus R. Liedl

Frontiers in Chemistry

doi 10.3389/fchem.2021.641610

6,248 views
5 citations

Original Research

Published on 06 Feb 2018

Phenyl-β-D-glucopyranoside and Phenyl-β-D-galactopyranoside Dimers: Small Structural Differences but Very Different Interactions

in Chemical Physics and Physical Chemistry

Imanol Usabiaga
Ander Camiruaga
Aran Insausti
Pierre Çarçabal
Emilio J. Cocinero
Iker León
José A. Fernández

Frontiers in Physics

doi 10.3389/fphy.2018.00003

4,890 views
8 citations

Original Research

Published on 30 Sep 2021

Ab-Initio Predictions of the Energy Harvesting Performance of L-Arginine and L-Valine Single Crystals

in Mechatronics

Sarah Guerin

Frontiers in Mechanical Engineering

doi 10.3389/fmech.2021.738446

6,198 views
9 citations

Original Research

Published on 06 Aug 2019

Reactivity of Isocyanate-Functionalized Lignins: A Key Factor for the Preparation of Lignin-Based Polyurethanes

in Polymer Chemistry

Mareike Zieglowski
Simon Trosien
Jochen Rohrer
Sabrina Mehlhase
Simone Weber
Kerstin Bartels
Gregor Siegert
Taina Trellenkamp
Karsten Albe
Markus Biesalski

Frontiers in Chemistry

doi 10.3389/fchem.2019.00562

11,365 views
39 citations