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Organic Letters, ISSN 1523-7060, 10/2017, Volume 19, Issue 19, pp. 5496 - 5496
Journal Article
Organic Letters, ISSN 1523-7060, 2017, Volume 19, Issue 19, p. 5496
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 11/2015, Volume 55, Issue 11, pp. 2338 - 2348
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 11/2015, Volume 55, Issue 11, p. 2338
  The identification of low-energy conformers for a given molecule is a fundamental problem in computational chemistry and cheminformatics. We assess here a... 
Molecules | Chemistry | Algorithms | Informatics
Journal Article
Organic Letters, ISSN 1523-7060, 08/2017, Volume 19, Issue 16, pp. 4199 - 4202
Conformational dynamics can define the function of organocatalysts. While the accepted mechanism of Schreiner’s catalyst features a double hydrogen bond to the... 
CHEMISTRY, ORGANIC | CATALYSIS | ENERGIES | METAL-FREE
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 01/2019, Volume 58, Issue 3, pp. 902 - 906
Even though aluminas and aluminosilicates have found widespread application, a consistent molecular understanding of their surface heterogeneity and the... 
siloxides | gas phase | aluminum | oxide structures | clusters | ACID | OXIDE | ADSORPTION | GAMMA-ALUMINA | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | HYDROXIDE CLUSTERS | SPECTROSCOPY | SITES | SCALE | CATALYSTS | Spectroscopy | Hydroxylation | Alkenes | Isomerization | Vapor phases | Aluminum silicates | Aluminosilicates | Acidity | Zeolite | Zeolites | Heterogeneity | Ring structures | Acids
Journal Article
ACS Macro Letters, ISSN 2161-1653, 01/2016, Volume 5, Issue 1, pp. 50 - 54
Based on density-functional theory calculations, we discuss three forms of cellulose IIII that are characterized by different intersheet H-bonding patterns.... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2016, Volume 12, Issue 12, pp. 6157 - 6168
A big hurdle when entering the field of carbohydrate research stems from the complications in the analytical and computational treatment. In effect, this... 
Carbohydrates | Accuracy | Hierarchies | Computer simulation | Functionals | Mathematical analysis | Glucose | Empirical analysis
Journal Article
Helvetica Chimica Acta, ISSN 0018-019X, 12/2012, Volume 95, Issue 12, pp. 2348 - 2383
The enormous developments of computer technologies allow the broad employment of ab initio MO theory in foldamer research. In this review, we demonstrate the... 
Foldamers | Helices | Ab initio calculations | Peptides
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2017, Volume 121, Issue 36, pp. 6838 - 6844
We investigate the peptide AcPheAla5LysH+, a model system for studying helix formation in the gas phase, in order to fully understand the forces that stabilize... 
VIBRATIONAL FREQUENCIES | SPECTROSCOPY | STABILITY | HELICES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONFORMATIONAL PREFERENCES | FORCE-FIELD | DENSITY-FUNCTIONAL THEORY | ADSORPTION | Usage | Chemical reaction, Rate of | Peptides | Chemical structure | Research | Chemical properties | Vibrational spectra
Journal Article
ISSN 1463-9076, 11/2018, Volume 2, Issue 45, pp. 28452 - 28464
The homochirality of the amino acid metabolism still puzzles biochemists. Vibrational spectroscopy of mass-selected gas-phase amino acids and their clusters... 
Journal Article
Helvetica Chimica Acta, ISSN 0018-019X, 12/2012, Volume 95, Issue 12, pp. 2348 - 2383
Journal Article
Helvetica Chimica Acta, ISSN 0018-019X, 12/2012, Volume 95, Issue 12, p. 2348
  The enormous developments of computer technologies allow the broad employment of ab initio MO theory in foldamer research. In this review, we demonstrate the... 
Studies | Theory | Amino acids
Journal Article
Nuclear Instruments and Methods in Physics Research, B, ISSN 0168-583X, 07/2016, Volume 379, p. 85
Ion implantation induced effects were studied in single crystalline (010) oriented bulk [beta]-Ga.sub.2O.sub.3 at room temperature using P, Ar and Sn ions with... 
Journal Article
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