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Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2013, Volume 9, Issue 9, pp. 4097 - 4115
An effective time-dependent (TD) approach to compute vibrationally resolved optical spectra from first principles is presented for the computation of... 
CIRCULAR-DICHROISM SPECTRA | ANHARMONIC VIBRATIONAL PROPERTIES | RAMAN-SCATTERING | POLYATOMIC-MOLECULES | AB-INITIO | OVERLAP INTEGRALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EXCITED-STATE GEOMETRIES | CHEMISTRY, PHYSICAL | INTERMOLECULAR ELECTRON-TRANSFER | LARGE FREE-RADICALS | DENSITY-FUNCTIONAL THEORY
Journal Article
Modern Physics Letters B, ISSN 0217-9849, 07/2019, Volume 33, Issue 20, p. 1950237
Correlation effects described by the displacement–displacement correlation function C R ( T ) have been studied based on Debye–Waller factors presented by the... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | TEMPERATURE-DEPENDENCE | THERMAL-EXPANSION | PHYSICS, MATHEMATICAL | EXAFS | anharmonic effective potential | ABSORPTION FINE-STRUCTURE | anharmonic correlated and uncorrelated Debye models | ANHARMONICITY | fcc crystals | Correlation effect | Debye-Waller factor
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 12/2019, Volume 737, p. 136826
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 11/2017, Volume 29, Issue 50, p. 505703
We have developed and employed a numerically efficient semi-ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic,... 
phonon anharmonic interactions | thermal conductivity | phonon transport | PHYSICS, CONDENSED MATTER | APPROXIMATION | LOW TEMPERATURES | SILICON | RESISTIVITY | DEPENDENCE | GERMANIUM | SOLIDS | EQUATION | LATTICE THERMAL-CONDUCTIVITY
Journal Article
Modern Physics Letters B, ISSN 0217-9849, 03/2019, Volume 33, Issue 7, p. 1950078
Impurity effects in Debye–Waller factors (DWFs) describing thermodynamic properties of bcc impure crystals included in X-ray absorption fine structure (XAFS)... 
Impurity effects | anharmonic effective potential | XAFS Debye-Waller factor | anharmonic correlated Einstein model | impure bcc crystals | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | ABSORPTION FINE-STRUCTURE | TEMPERATURE-DEPENDENCE | THERMAL-EXPANSION | PHYSICS, MATHEMATICAL | EXAFS
Journal Article
Surface Science, ISSN 0039-6028, 10/2017, Volume 664, pp. 172 - 184
•Stranski–Krastanov growth consists of consecutive layer-by-layer (Frank – van der Merwe) growth and 3D islanding (Volmer – Weber) growth.•The incomplete... 
PHYSICS, CONDENSED MATTER | SELF-ORGANIZED GROWTH | EPITAXIAL-GROWTH | CRYSTAL-GROWTH | ANHARMONIC INTERACTIONS | GE/SI EPITAXY | CHEMISTRY, PHYSICAL | SCANNING-TUNNELING-MICROSCOPY | KINETIC MONTE-CARLO | THIN-FILM GROWTH | LOW-TEMPERATURE | ISLAND FORMATION | Physics - Materials Science
Journal Article
physica status solidi (b), ISSN 0370-1972, 11/2019, Volume 256, Issue 11, pp. 1900164 - n/a
Using path‐integral Monte Carlo (PIMC) simulations in the isothermal‐isobaric ensemble, the authors investigate the quantum effects on structural and... 
anharmonic quantum effects | path integral Monte Carlo | cubic boron nitride | HYDROGEN | PHYSICS, CONDENSED MATTER | DIAMOND | DYNAMICS
Journal Article
Journal of Molecular Spectroscopy, ISSN 0022-2852, 09/2019, Volume 363, p. 111172
[Display omitted] •Review of the history of the theory of the Renner-Teller effect from 1934 until now.•The contribution of A. J. Merer’s Vancouver group in... 
ORBITAL ANGULAR-MOMENTUM | QUANTUM-DEFECT THEORY | SPECTROSCOPY | STRETCH-BENDER CALCULATIONS | TRIATOMIC-MOLECULES | ANHARMONIC CORRECTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VIBRONIC ENERGY-LEVELS | VIBRATIONAL RESONANCES | ROVIBRONIC ENERGIES | ELECTRONIC GROUND-STATE | AB-INITIO CALCULATION
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 10/2013, Volume 4, Issue 20, pp. 3424 - 3428
Journal Article
Molecular Physics, ISSN 0026-8976, 11/2015, Volume 113, Issue 22, pp. 3480 - 3494
The anharmonic and harmonic rate constants of the unimolecular dissociation of M 2+ (H 2 O) 2 (M = Be, Mg, and Ca) were calculated using the... 
Rice-Ramsperger-Kassel-Marcus (RRKM) theory | anharmonic effect | unimolecular reaction | rate constant
Journal Article
American Mineralogist, ISSN 0003-004X, 10/2015, Volume 100, Issue 10, pp. 2185 - 2190
To quantify the effects of hydration on anharmonicity of olivine thermodynamics, we have measured in situ Raman spectra of an extremely hydrous forsterite with... 
Water | anharmonic properties | forsterite | Raman mode | RAMAN-SPECTRA | LATTICE-DYNAMICS | HIGH-PRESSURE | EARTHS MANTLE | GEOCHEMISTRY & GEOPHYSICS | HYDROUS WADSLEYITE BETA-MG2SIO4 | UPPER-MANTLE | SINGLE-CRYSTAL | TEMPERATURE | PLASTIC-DEFORMATION | MINERALOGY | OLIVINE | Thermodynamics | Forsterite | Spectra | Properties | Analysis | Minerals | Spectrum analysis
Journal Article
Electrochimica Acta, ISSN 0013-4686, 04/2018, Volume 269, pp. 526 - 533
The paper describes a sensor for single-stranded DNA (ssDNA) biomarker based on anharmonic acoustic signals arising during hybridization with complementary... 
Electrochemical quartz crystal microbalance | Anharmonic oscillations | Electrochemical impedance | Single-stranded DNA hybridization | Acoustic detection of biomarkers | LIQUID-PHASE | ELECTROCHEMISTRY | MICROBALANCE | SENSOR | LABEL-FREE DETECTION | Sensors | Analysis | DNA | Microfluidics | Electric properties
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 03/2017, Volume 29, Issue 17, p. 175701
The temperature and Sn isotope effects on SnTe are investigated using the hybrid scheme that combines ab initio molecular dynamics and lattice dynamics (AIMD +... 
isotope effect | phonon quasi-particle | thermoelectric property | PHONONS | LATTICE-DYNAMICS | PHYSICS, CONDENSED MATTER | PBTE | PERFORMANCE | ANHARMONIC CRYSTAL | THERMAL-CONDUCTIVITY | SCATTERING
Journal Article
Diamond & Related Materials, ISSN 0925-9635, 11/2018, Volume 90, pp. 202 - 206
Journal Article
Physica B: Physics of Condensed Matter, ISSN 0921-4526, 05/2018, Volume 537, pp. 346 - 348
We consider an elastic medium with the distortion of a circular curve into a vertical spiral, and investigate the influence of this topological defect on the... 
Biconfluent Heun equation | Screw dislocation | Topological defects | Analytical solutions | Doubly anharmonic oscillator | PHYSICS, CONDENSED MATTER | THERMODYNAMIC PROPERTIES | DEFECTS | STATES | QUANTUM | FIELD | COHERENT | TORSION | POTENTIALS | DIRAC OSCILLATOR | CONTINUOUS-REPRESENTATION THEORY
Journal Article
Molecular Physics, ISSN 0026-8976, 11/2015, Volume 113, Issue 22, pp. 3480 - 3494
  The anharmonic and harmonic rate constants of the unimolecular dissociation of M2+(H2O)2 (M = Be, Mg, and Ca) were calculated using the... 
anharmonic effect | unimolecular reaction | Rice-Ramsperger-Kassel-Marcus (RRKM) theory | rate constant
Journal Article
International Journal of Modern Physics A, ISSN 0217-751X, 12/2018, Volume 33, Issue 36, p. 1850216
It is analyzed the influence of a fixed background that breaks the Lorentz symmetry on the scalar field in the nonrelativistic regime. It is considered a... 
double anharmonic oscillator | Lorentz symmetry violation | magnetization | tensor background | induced electric field | BREAKING | CPT-ODD | PARTICLE | PHYSICS, NUCLEAR | ANHARMONIC-OSCILLATOR | PHYSICS, PARTICLES & FIELDS
Journal Article
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