First-Principles Approach to Vibrational Spectroscopy of Biomolecules

2006 ◽  
pp. 85-132 ◽  
Author(s):  
Carmen Herrmann ◽  
Markus Reiher
Keyword(s):  
Vibrational Spectroscopy ◽  
First Principles

scholarly journals Cluster size and composition dependent water deprotonation by free manganese oxide clusters

2016 ◽  
Vol 18 (23) ◽  
pp. 15727-15737 ◽  
Author(s):  
Sandra M. Lang ◽  
Thorsten M. Bernhardt ◽  
Denis M. Kiawi ◽  
Joost M. Bakker ◽  
Robert N. Barnett ◽  
...  
Keyword(s):  
Manganese Oxide ◽  
Water Splitting ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Cluster Size ◽  
First Principles Calculations ◽  
Future Design ◽  
Basic Concepts ◽  
Molecular Catalysts ◽  
Artificial Water

Vibrational spectroscopy and first-principles calculations reveal basic concepts of the interaction between manganese oxide clusters and water which could aid the future design of artificial water-splitting molecular catalysts.

Surface enhanced vibrational spectroscopy and first-principles study of l-cysteine adsorption on noble trimetallic Au/Pt@Rh clusters

2015 ◽  
Vol 17 (33) ◽  
pp. 21268-21277 ◽  
Author(s):  
B. Loganathan ◽  
V. L. Chandraboss ◽  
S. Senthilvelan ◽  
B. Karthikeyan
Keyword(s):  
Vibrational Spectroscopy ◽  
First Principles ◽  
Surface Complex ◽  
First Principles Study ◽  
Surface Enhanced ◽  
Complex Calculation

First-principles study of l-cysteine adsorption on noble trimetallic Au/Pt@Rh clusters has been discussed in the light of SEIRS and theoretical surface complex calculation.

scholarly journals Structure-dependent vibrational dynamics of Mg(BH4)2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

2016 ◽  
Vol 18 (36) ◽  
pp. 25546-25552 ◽  
Author(s):  
Mirjana Dimitrievska ◽  
James L. White ◽  
Wei Zhou ◽  
Vitalie Stavila ◽  
Leonard E. Klebanoff ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Vibrational Dynamics

Neutron vibrational spectroscopy and DFT calculations are used in order to gain deeper insights into the structure-dependent vibrational properties of Mg(BH4)2 polymorphs.

Polymorphism of Resorcinol Explored by Complementary Vibrational Spectroscopy (FT-RS, THz-TDS, INS) and First-Principles Solid-State Computations (Plane-Wave DFT)

2015 ◽  
Vol 119 (4) ◽  
pp. 1681-1695 ◽  
Author(s):  
Kacper Drużbicki ◽  
Edward Mikuli ◽  
Norbert Pałka ◽  
Sławomir Zalewski ◽  
Mirosława D. Ossowska-Chruściel
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Vibrational Spectroscopy ◽  
First Principles

scholarly journals Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations

2015 ◽  
Vol 17 (39) ◽  
pp. 25714-25724 ◽  
Author(s):  
Shou-Tian Sun ◽  
Ling Jiang ◽  
J.W. Liu ◽  
Nadja Heine ◽  
Tara I. Yacovitch ◽  
...  
Keyword(s):  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Spectral Range ◽  
First Principles ◽  
Dihydrogen Phosphate ◽  
First Principles Calculations ◽  
Infrared Multiple Photon Dissociation ◽  
Bending Modes

We report infrared multiple photon dissociation spectra of cryogenically-cooled H2PO4−(H2O)n anions (n = 2–12) in the spectral range of the stretching and bending modes of the solute anion (600–1800 cm−1).

scholarly journals First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments

2016 ◽  
Vol 18 (3) ◽  
pp. 1607-1614 ◽  
Author(s):  
Tapta Kanchan Roy ◽  
Rahul Sharma ◽  
R. Benny Gerber
Keyword(s):  
Experimental Data ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Quantum Calculations ◽  
Comparison With Experiments

First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data.

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