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Angewandte Chemie International Edition, ISSN 1433-7851, 03/2014, Volume 53, Issue 13, pp. 3405 - 3408
The hydrogenation of crotonaldehyde in the presence of supported platinum nanoparticles was used to determine how the interaction between the metal particles... 
vibrational spectroscopy | platinum | alcohols | heterogeneous catalysis | hydrogenation | PT/TIO2 | SINGLE-CRYSTAL SURFACES | ALPHA,BETA-UNSATURATED ALDEHYDES | LEWIS ACIDITY | CHEMISTRY, MULTIDISCIPLINARY | METAL-SUPPORT INTERACTIONS | CARBON-MONOXIDE | PROMOTION | TITANIUM-OXIDE
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 11/2015, Volume 119, Issue 47, pp. 11623 - 11631
A semiglobal potential energy surface (PES) and quartic force field (QFF) based on fitting high-level electronic structure energies are presented to describe... 
SELF-CONSISTENT-FIELD | POLYATOMIC-MOLECULES | U93.174 | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | SPECTROSCOPIC CONSTANTS | ISOTOPOLOGUES | ENERGIES | CATION | QUARTIC FORCE-FIELDS | SURFACES | Usage | Perturbation (Mathematics) | Research | Electron configuration | Chemical properties | Nitrogen | Vibrational spectra
Journal Article
Annual Review of Physical Chemistry, ISSN 0066-426X, 04/2013, Volume 64, Issue 1, pp. 129 - 150
Phase-sensitive sum-frequency spectroscopy (SFS) allows the complete measurement of the complex spectra of surface nonlinear response coefficients. Similar to... 
Interfaces | Surfaces | Structures | Nonlinear susceptibilities | Interference | interfaces | VAPOR/WATER INTERFACE | structures | CHEMISTRY, PHYSICAL | AQUEOUS ACID | surfaces | ORIENTATION | 2ND-HARMONIC GENERATION | SURFACE | VIBRATIONAL SPECTROSCOPY | WATER-MOLECULES | nonlinear susceptibilities | interference | ISOTOPIC DILUTION | SPECTRA | Spectrum analysis | Chemistry, Analytic | Research | Measurement | Chemistry
Journal Article
Applied Surface Science, ISSN 0169-4332, 02/2015, Volume 329, pp. 363 - 370
The equilibrium geometry and vibrational modes of H S and H O-terminated Ge(0 0 1)–(2 × 1) surfaces are calculated in a supercell approach using... 
Stretch | Bending | Germanium | Frequency | Vibrational | Mode | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | PASSIVATION | CHEMISTRY, PHYSICAL | HYDROGEN | PSEUDOPOTENTIALS | MATERIALS SCIENCE, COATINGS & FILMS | Approximation | Functionals | Mathematical analysis | Density functional theory | Frozen | Density | Bonding | Freezing
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2019, Volume 40, Issue 1, pp. 229 - 236
Journal Article
International Journal of Fatigue, ISSN 0142-1123, 02/2013, Volume 47, pp. 8 - 17
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 4, pp. 1724 - 1736
Hydrogen bonds between pyridine (Py) and haloforms (CHX3, X = F, Cl, Br, I) and their impact on the ring related vibrational frequencies of pyridine were... 
DENSITY FUNCTIONALS | 3RD-ROW ATOMS | BORON | DFT | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | THERMOCHEMISTRY | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | MP2 ENERGY
Journal Article
Surface Science Reports, ISSN 0167-5729, 09/2014, Volume 69, Issue 2-3, pp. 105 - 131
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 07/2012, Volume 116, Issue 29, pp. 15505 - 15509
A detailed description on the basic theory of optical sum-frequency generation from an interfacial system is presented. Both the interface and the bulk... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | LIGHT | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | BULK | SECOND-HARMONIC GENERATION | REFLECTION | OPTICAL 2ND-HARMONIC GENERATION | INTERFACES | MEDIA | VIBRATIONAL SPECTROSCOPY | BOUNDARY | NONLINEAR OPTICS
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 12/2008, Volume 112, Issue 50, pp. 16158 - 16162
Energies, geometries, and harmonic frequencies of the chemical species in the HCN <-> HNC isomerization including the transition state are computed with the... 
SYSTEM | HYDROGEN | WAVE-FUNCTIONS | TEMPERATURE | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | CONTRACTED SCHRODINGER-EQUATION | ATOMS | FORCE-FIELDS | VIBRATIONAL ENERGIES | SURFACES | Usage | Molecular structure | Quantum chemistry | Isomerization | Analysis | Spectrum analysis | Research
Journal Article