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Angewandte Chemie International Edition, ISSN 1433-7851, 10/2015, Volume 54, Issue 44, pp. 13106 - 13109
The determination of the absolute configuration of chiral molecules is at the heart of asymmetric synthesis. Here we probe the spectroscopic limits for chiral... 
cryptochirality | chirality | NMR spectroscopy | neopentane | vibrational circular dichroism | Density functionals | Nuclear magnetic resonance spectroscopy | Synthesis | Enantiomers | Organic compounds | Spectrum analysis | Nuclear magnetic resonance--NMR
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 09/2012, Volume 51, Issue 18, pp. 9748 - 9756
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2013, Volume 117, Issue 21, pp. 4377 - 4384
Journal Article
Journal of Raman Spectroscopy, ISSN 0377-0486, 03/2019, Volume 50, Issue 3, pp. 447 - 453
We report and analyze Raman spectra recorded on crystals of LiH2PO4 (LDP) and KLi(H2PO4)2 (KLDP). We provide a new and complete assignment of Raman lines in... 
phosphate compounds | thermal behavior | vibrational modes | crystal | mode assignment | Vibrations | Raman spectra | Temperature | Wavelengths | Temperature effects | Crystals | Tetrahedrons | Raman spectroscopy | Stretching
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2018, Volume 2, Issue 36, pp. 23378 - 23385
Cesium fluoride evaporated from a small stainless steel Knudsen cell at 495 °C was codeposited with F 2 in excess argon onto a copper wedge at 15 K and... 
BROMINE | POLYFLUORIDE ANIONS | COUNTERPARTS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FLUORINE | ION | VIBRATIONAL-SPECTRA | MATRIX-ISOLATION | THEORETICAL INVESTIGATIONS | MOLECULES | Raman spectra | Photosensitivity | Argon ions | Infrared absorption | Ions | Cesium | Reaction products | Luminous intensity | Anions | Cesium fluorides | Ionization | Lasers | Argon | Codeposition | Stretching
Journal Article
Vibrational Spectroscopy, ISSN 0924-2031, 11/2018, Volume 99, pp. 196 - 203
Mid-Infrared spectra of pyrimidine (PM) and pyrazine (PZ) were recorded in the gas phase using a multi-pass long path gas cell. The IR band structure of these... 
Normal mode | IR spectra | Effective Spectroscopic Hamiltonian | Fermi resonance | Local mode | Pyrazine and Pyrimidine | CHEMISTRY, ANALYTICAL | STATES | AZABENZENES | C2H4 | MOLECULAR-STRUCTURE | CHEMISTRY, PHYSICAL | CRYSTAL | NORMAL-MODE | SPECTROSCOPY | DYNAMICS | VIBRATIONAL ANHARMONICITY | Pyrimidines | Physics
Journal Article
European Journal of Organic Chemistry, ISSN 1434-193X, 08/2014, Volume 2014, Issue 22, pp. 4780 - 4784
The antifungal secondary metabolite (+)‐caripyrin was studied by vibrational circular dichroism spectroscopy. Analysis of the recorded data, with the Boltzmann... 
Configuration determination | Density functional calculations | Natural products | Total synthesis | Vibrational spectroscopy | MOLECULAR-ORBITAL METHODS | ASYMMETRIC EPOXIDATION | CHEMISTRY, ORGANIC | Synthesis | Metabolites | Enantiomers | Analysis | Organic compounds
Journal Article
Faraday Discussions, ISSN 1359-6640, 2019, Volume 217, pp. 67 - 97
The combined approach of gas phase IR-UV ion dip spectroscopy experiments and DFT-based molecular dynamics simulations for theoretical spectroscopy reveals the... 
SYSTEM | CLUSTERS | ATOMIC FLUCTUATIONS | CHEMISTRY, PHYSICAL | INFRARED-SPECTROSCOPY | SIMULATIONS | VIBRATIONAL-SPECTRA | CONFORMERS | MOBILITY MEASUREMENTS | INITIO MOLECULAR-DYNAMICS | WATER | Domains | Infrared spectroscopy | Simulation | Peptides | Spectrum analysis | Vapor phases | Principles | Molecular dynamics | Anharmonicity | Graph theory | Spectra | Complexity
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 2000, Volume 56, Issue 14, pp. 2679 - 2691
The infrared and Raman spectra of acetylacetone and its deuterated analogues have been analyzed by the aid of ab initio calculations at post Hartree–Fock level... 
Deuterated analogues | Vibrational assignment | Acetylacetone | vibrational assignment | ENOL FORM | FREQUENCIES | acetylacetone | SPECTROSCOPY | BETA-DIKETONES | BOND | deuterated analogues | MALONALDEHYDE | Deuterium - chemistry | Spectrophotometry, Infrared - methods | Spectrum Analysis, Raman - methods | Pentanones - chemistry | Molecular Conformation
Journal Article
Journal Article
Journal of Theoretical and Computational Chemistry, ISSN 0219-6336, 05/2017, Volume 16, Issue 3
The vibrational structure of 2-ethyl-1-hexanol is of great interest because of its industrial and military applications. However, detailed spectral analysis is... 
vibrational spectroscopy | DFT calculations | Conformational analysis | ENERGY DISTRIBUTION | AB-INITIO | OPTICAL-ACTIVITY | POTENTIAL-ENERGY | FORCE-CONSTANTS | CHEMISTRY, MULTIDISCIPLINARY | DENSITY | SPECTROSCOPY | GAS-PHASE | SPECTRA | FLEXIBLE MOLECULES
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2019, Volume 21, Issue 26, pp. 13986 - 13999
Two new tools for computer assisted assignment of rotational spectra with the PGOPHER program are presented, aimed particularly at spectra where many... 
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 7/2019, Volume 21, Issue 26, pp. 13986 - 13999
Two new tools for computer assisted assignment of rotational spectra with the PGOPHER program are presented, aimed particularly at spectra where many... 
CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Tools | Infrared spectroscopy | Line spectra | Infrared analysis | Rotational spectra
Journal Article
Journal of Raman Spectroscopy, ISSN 0377-0486, 03/2014, Volume 45, Issue 3, pp. 259 - 265
The vibrational spectra of gaseous and liquid 2‐propanol in the C–H stretching region of 2800 ~ 3100 cm−1 were investigated by polarized photoacoustic Raman... 
2‐propanol | spectral assignment | overlapping | C–H stretching | PARS | 2-propanol | C-H stretching | PHOTOACOUSTIC RAMAN-SPECTROSCOPY | RESOLUTION | GENERATION VIBRATIONAL SPECTROSCOPY | MICROSCOPY | ALCOHOLS | LIQUID METHANOL | SPECTROSCOPY | FREQUENCY | INTERFACES | ETHANOL | WATER | Raman spectroscopy | Alcohols | Depolarization | Bands | Liquids | Mathematical analysis | Spectra | Vibrational spectra | Stretching
Journal Article
18.