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2003, ISBN 9781402073656, xxiii, 713
This textbook provides an in-depth introduction to the theories and applications of the powder diffraction method for structure determination... 
X-ray crystallography | Measurement | Powders | Diffraction | Optical properties | X-rays | Atomic and Molecular Structure and Spectra | Characterization and Evaluation of Materials | Condensed Matter | Material Science | Physical Chemistry | Crystallography
Book
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2015, Volume 17, Issue 29, pp. 18961 - 18970
... spectra of the low-energy SinC isomers identified by global optimization algorithms. Except for planar Si3C, the most stable SinC clusters have three-dimensional configurations... 
SILICON-CARBON CLUSTERS | STABILITY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | TRANSFORM INFRARED OBSERVATION | 1ST PRINCIPLES | ELECTRONIC STATES | PHOTOELECTRON-SPECTROSCOPY | SIC(N) CHAINS
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2010, Volume 12, Issue 21, pp. 5503 - 5513
We briefly review our implementation of the real-space Green's function (RSGF) approach for calculations of X-ray spectra, focusing on recently developed parameter free models for dominant many-body effects... 
XANES SPECTRA | ELECTRON-GAS | ENERGY | SINGLE | PHOTOABSORPTION | ABSORPTION FINE-STRUCTURE | DEBYE-WALLER FACTORS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NEAR-EDGE STRUCTURE | SCATTERING | X-Ray Absorption Spectroscopy | Software | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | IMPLEMENTATION | APPROXIMATIONS | FOCUSING | X-RAY SPECTRA | DAMPING
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2007, Volume 111, Issue 49, pp. 12181 - 12191
... and in terms of anharmonic infrared vibrational spectra. Structure stabilization is dominated by strong hydrogen bonds resulting in distinct topologies, which, in turn, heavily influence acid dissociation... 
QUANTUM CORRECTIONS | WANNIER FUNCTIONS | FORMIC-ACID | HYDROGEN-CHLORIDE | HELIUM NANODROPLETS | CLUSTERS | DYNAMICS SIMULATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BARE CH5 | VIBRATIONAL SPECTROSCOPY | PROTON-TRANSFER | Analysis | Molecular dynamics | Spectra | Hydrogen chloride | Chemical properties | Structure | Zwitterions
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2016, Volume 120, Issue 3, pp. 452 - 465
Using an ab initio approach based on nonempirical pseudopotentials for the Mg2+ and Li+ cores, Gaussian basis sets, effective core polarization potentials and... 
CONFIGURATION-INTERACTION | PSEUDOPOTENTIAL CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | MG | ENERGIES | CA+
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2018, Volume 122, Issue 42, pp. 8363 - 8369
.... Analysis of the spectrum provides rotational constants and nuclear quadrupole coupling constants that are used to determine the structure of the complex... 
EQUILIBRIUM STRUCTURES | HCL | COMPLEX | MOLECULAR-STRUCTURE | DIMER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | VINYL FLUORIDE | ROTATIONAL SPECTROSCOPY | INTERMOLECULAR INTERACTIONS | BALANCE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 43, pp. 29354 - 29363
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 46, pp. 29166 - 29173
Micro transmittance spectroscopy of ultrathin crystalline organic salt semiconductors reveals strong low-energy and weak high-energy bands polarized along the... 
THIN-FILMS | CELLS | DYES | STRUCTURE VALIDATION | LIGHT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHARGE-TRANSPORT | CHEMISTRY, PHYSICAL | MOLECULAR-ORIENTATION | PHOTOVOLTAIC PROPERTIES | DENSITY-FUNCTIONAL THEORY | EFFICIENCY
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2017, Volume 19, Issue 2, pp. 1352 - 1360
A theoretical study of the structure and mid infrared (IR) spectra of interstellar hydrocarbon dust analogs is presented, based on DFT calculations of amorphous solids... 
Dust | Vibration | Molecular structure | Hydrocarbons | Mathematical models | Spectra | Strength | Aliphatic compounds
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 1/2017, Volume 19, Issue 2, pp. 1352 - 136
A theoretical study of the structure and mid infrared (IR) spectra of interstellar hydrocarbon dust analogs is presented, based on DFT calculations of amorphous solids... 
CHEMISTRY, PHYSICAL | EVOLUTION | ISM DUST | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 09/2019, Volume 15, Issue 9, pp. 5087 - 5102
.... To this end, we introduce a new computational method to calculate the electronic circular dichroism spectra of proteins from a structural model or ensemble using the average secondary structure... 
FOLD | DOMAIN | PEPTIDES | RECOGNITION | AMINO-ACIDS | EXTINCTION COEFFICIENTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CLASSIFICATION | SECONDARY STRUCTURE | IDENTIFICATION | Proteins | Composition | Algorithms | Peptides | Molecular structure | Spectrum analysis | Predictions | Dichroism | Spectra
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 11/2017, Volume 19, Issue 43, pp. 29354 - 29363
This work presents a systematic investigation of the electronic and conformational properties of five new fluorescent nucleobases belonging to the alphabet... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2009, Volume 113, Issue 16, pp. 4445 - 4450
Density functional theory calculations are employed to determine optimized geometries and excitation spectra for small pentagonal silver nanorods Ag n , with n... 
ENHANCED RAMAN-SPECTROSCOPY | STATISTICAL AVERAGE | CORRECT ASYMPTOTIC-BEHAVIOR | APPROXIMATION | RESONANCE | CRYSTAL-STRUCTURE | SIZE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GOLD NANORODS | CHEMISTRY, PHYSICAL | QUANTUM WIRES | ASPECT RATIO | Silver | Analysis | Optical properties | Atomic properties | Research | Chemical properties | Nanotechnology | Excited state chemistry
Journal Article