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Applied surface science, ISSN 0169-4332, 02/2015, Volume 329, pp. 363 - 370
....•Frozen phonon method provided stretch and bonding bending modes of the surfaces.•Resulting frequencies provide a vibrational signature of bonded surfaces... 
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
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2019, Volume 21, Issue 26, pp. 14063 - 14072
...) models and used in VPT2 calculations of excited state frequencies. Analytic second nuclear derivatives for excited electronic state energies have been implemented for the resolution-of-the-identity accelerated CC2, CIS(D ∞ ) and ADC(2) models... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2019, Volume 21, Issue 4, pp. 1724 - 1736
.... Hydrogen bonds between pyridine (Py) and haloforms (CHX 3 , X = F, Cl, Br, I) and their impact on the ring related vibrational frequencies of pyridine were studied... 
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
Journal Article
The journal of physical chemistry. B, ISSN 1520-6106, 03/2016, Volume 120, Issue 8, pp. 1579 - 1589
Reliable determination of the spectral features and their phases in sum-frequency generation vibrational spectroscopy (SFG-VS... 
Environmental Molecular Sciences Laboratory | Interface, Spectral phase | Z-cut α-Quartz | Sum-frequency generation vibrational spectroscopy | Surface
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2019, Volume 21, Issue 19, pp. 9747 - 9758
The lowest adiabatic electronic transition origin and fundamental vibrational frequencies are computed, with high accuracy, for the -butyl peroxy radical... 
CONSISTENT | WAVE-FUNCTIONS | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ANALYTICAL ENERGY GRADIENTS | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | SPECTROSCOPIC CONSTANTS | SPECTRA | HARTREE-FOCK | GAUSSIAN-BASIS SETS
Journal Article
Angewandte Chemie (International ed.), ISSN 1433-7851, 03/2014, Volume 53, Issue 13, pp. 3405 - 3408
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2011, Volume 133, Issue 11, pp. 3846 - 3853
Sum-frequency vibrational spectroscopy was used to study the protonated R-plane (11̅02) sapphire surface. The OH stretch vibrational spectra show... 
Stoichiometry | Sapphires | Analysis | Spectra | Structure | Vibrational spectra | Electric properties | MATERIALS SCIENCE
Journal Article
Applied physics. B, Lasers and optics, ISSN 1432-0649, 2008, Volume 91, Issue 3-4, pp. 397 - 414
Journal Article