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Physical Chemistry Chemical Physics, ISSN 1463-9076, 09/2011, Volume 13, Issue 36, pp. 16130 - 16133
We present in detail a novel measure that improves the reliability of the assignment procedure for vibrational circular dichroism (VCD) spectra extending the... 
CHEMISTRY, PHYSICAL | ABSOLUTE-CONFIGURATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHIRAL MOLECULES
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2017, Volume 146, Issue 2, p. 24305
The [NH2, C, N, O] and the [NH2, C, N, S] molecular systems were investigated by computational and matrix-isolation spectroscopic methods. The determination of... 
HYDROGEN | INFRARED-SPECTRA | CORRELATED MOLECULAR CALCULATIONS | FULMINIC ACID | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ISOMERS | CHEMISTRY, PHYSICAL | ATOMS | SPECTROSCOPIC IDENTIFICATION | RADICALS | ISOCYANIC ACID | GAUSSIAN-BASIS SETS | Ultraviolet lasers | Anharmonicity | Photolysis | Isomers
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 10/2012, Volume 1025, pp. 33 - 42
► Near-IR, Mid-IR and UV spectra of glycine in solid Ar and Kr were recorded. ► NIR laser induced conformational changes of matrix-isolated glycine were... 
Matrix isolation | Light-induced conformational changes | Glycine | Conformational analysis | MOLECULAR-ORBITAL METHODS | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | MILLIMETER WAVE SPECTRUM | GASEOUS GLYCINE | ROTATIONAL ISOMERIZATION | POTENTIAL-ENERGY SURFACE | AMINO-ACIDS | GAS-PHASE | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | Photolysis | Lasers | Analysis
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 11/2012, Volume 116, Issue 43, pp. 10539 - 10547
Conformer ttc/VIp of glycine and glycine-N,N,O-d(3) has been prepared in low-temperature Ar, Kr, Xe, and N(2) matrices by near-infrared (NIR) laser irradiation... 
Lasers, Excimer | Protons | Glycine - analogs & derivatives | Lasers, Gas | Cold Temperature | Spectroscopy, Near-Infrared | Formates - chemistry | Half-Life | Acetic Acid - chemistry | Isomerism | Thermal properties | Usage | Analysis | Spectrum analysis | Amino acids | Tunneling (Physics) | Chemical properties | Glycine | Complex formation | Lasers | Tunneling | Acetic acid | Conversion | Half life
Journal Article
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 08/2011, Volume 13, Issue 31, pp. 13972 - 13984
The vibrational circular dichroism (VCD) spectrum of S-(-) and R-(+)-2-chloropropionic acid is thoroughly analyzed. Besides the VCD spectrum of the monomer,... 
LACTIC-ACID | ABSOLUTE-CONFIGURATION | CHIRALITY TRANSFER | SPECTROSCOPY | VIBRATIONAL CIRCULAR-DICHROISM | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | WATER COMPLEXES | MATRIX-ISOLATION | FORCE-CONSTANTS
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 02/2018, Volume 122, Issue 4, pp. 1034 - 1044
The photochemical decomposition of 1,2,4-oxadiazole-3,5-diamine and 1,2,4-thiadiazole-3,5-diamine was investigated in low-temperature Ar and Kr matrixes at... 
INFRARED-SPECTRA | NEON | CORRELATED MOLECULAR CALCULATIONS | FULMINIC ACID | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SPECTROSCOPIC CHARACTERIZATION | ISOMERS | CHEMISTRY, PHYSICAL | ATOMS | GENERATION | IDENTIFICATION | GAUSSIAN-BASIS SETS
Journal Article
Journal of Molecular Spectroscopy, ISSN 0022-2852, 10/2015, Volume 316, pp. 95 - 104
Equilibrium structures and relative energies of nine–nine (seven open-chain and two cyclic) isomers of the [2C, 2N, X] systems (X = O, S, Se) were determined... 
Matrix isolation | Pseudohalogens | Astrochemical species | IR spectroscopy | Photochemistry | SULFUR DICYANIDE | CORRELATED MOLECULAR CALCULATIONS | FULMINIC ACID | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CYANOGEN N-OXIDE | MICROWAVE-SPECTRUM | RESOLUTION INFRARED-SPECTROSCOPY | SPECTROSCOPY | HEI PHOTOELECTRON | NITRILE SULFIDES | GAUSSIAN-BASIS SETS
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2009, Volume 30, Issue 2, pp. 317 - 335
This article describes the capabilities and performance of the latest release (version 4.0) of the Parallel Quantum Solutions (PQS) ab initio program package.... 
ab initio | Density functional theory | High-level post-HF methods | Parallel computing | Graphical user interface
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2003, Volume 119, Issue 3, pp. 1350 - 1357
Several different methods for calculating nuclear magnetic resonance shieldings in density functional theory are compared. All methods were implemented using... 
PERTURBATION-THEORY | WAVE-FUNCTIONS | COUPLED-CLUSTER SINGLES | CORRELATED MOLECULAR CALCULATIONS | PROGRAM SYSTEM | NMR CHEMICAL-SHIFTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | INCLUDING ATOMIC ORBITALS | HARTREE-FOCK | GAUSSIAN-BASIS SETS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2011, Volume 13, Issue 36, pp. 16130 - 16133
We present in detail a novel measure that improves the reliability of the assignment procedure for vibrational circular dichroism (VCD) spectra extending the... 
Band spectra | Bands | Spectroscopy | Physical chemistry | Dichroism | Robustness | Spectra | Criteria
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2015, Volume 119, Issue 11, pp. 2429 - 2437
Journal Article
Chirality, ISSN 0899-0042, 09/2015, Volume 27, Issue 9, pp. 625 - 634
Journal Article