Browsing Química Física by Title
Now showing items 1-20 of 93
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Ab initio investigation of the H2O2 + F elementary reaction
(Elsevier, 2016-07-01) -
Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study
(AIP Publishing, 2014-05-06)This work reports a detailed theoretical study of the hydrogen abstraction reactions from ethanol by atomic hydrogen. The calculated thermal rate constants take into account torsional anharmonicity and conformational ... -
Accurate treatment of two-dimensional non-separable hindered internal rotors
(AIP Publishing, 2013-04-04)This work presents an accurate way for calculating partition functions of strongly coupled hindered rotors in two dimensions. The two-dimensional torsional potential is generated from electronic structure calculations and ... -
Analysis of the temperature dependence of the thermal conductivity of insulating single crystal oxides
(AIP Publishing LLC, 2016-10)The temperature dependence of the thermal conductivity of 27 different single crystal oxides is reported from ≈20 K to 350 K. These crystals have been selected among the most common substrates for growing epitaxial thin-film ... -
Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods
(American Chemical Society, 2017-06-30)In this work we present the extended two-dimensional torsion (E2DT) method and use it to analyze the performance of several methods that incorporate torsional anharmonicity more approximately for calculating rotational–vibrational ... -
Anomalous and planar Nernst effects in thin films of the half-metallic ferromagnet La2/3Sr1/3 MnO3
(APS Physics, 2014)We report the planar and anomalous Nernst effects in epitaxial thin films of spin polarized La2/3Sr1/3MnO3. The thermal counterpart of the anomalous Hall effect in this material (i.e., the anomalous Nernst effect) shows ... -
Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions
(MDPI, 2015)Continuing with our interest in the guanidinium group and the different interactions than can establish, we have carried out a theoretical study of the complexes formed by this cation and the aromatic amino acids (phenylalanine, ... -
Blood glutamate EAAT2-cell grabbing therapy in cerebral ischemia
(Elsevier, 2019-01)Background Excitatory amino acid transporter 2 (EAAT2) plays a pivotal role in glutamate clearance in the adult brain, thereby preventing excitotoxic effects. Considering the high efficacy of EAAT2 for glutamate uptake, ... -
Calculation of the two-dimensional non-separable partition function for two molecular systems
(Springer, 2014-04-02)We present the application of an accurate quantum treatment, called two-dimensional non-separable (2D-NS), to the calculation of internal rotation partition functions of molecules with two rotors. This methodology involves ... -
Chemical solution synthesis and ferromagnetic resonance of epitaxial thin films of yttrium iron garnet
(APS Physics, 2017)We report the fabrication of epitaxial Y 3 F e 5 O 12 (YIG) thin films on G d 3 G a 5 O 12 (111) using a chemical solution method. Cubic YIG is a ferrimagnetic material at room temperature, with excellent ... -
Chiral information harvesting in helical poly(acetylene) derivatives using oligo(p-phenyleneethynylene)s as spacers
(Royal Society of Chemistry, 2020)A chiral harvesting transmission mechanism is described in poly(acetylene)s bearing oligo(p-phenyleneethynylene)s (OPEs) used as rigid achiral spacers and derivatized with chiral pendant groups. The chiral moieties induce ... -
A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules
(Frontiers, 2020)We propose an algorithm that is a combination of systematic variation of the torsions and Monte Carlo (or stochastic) search. It starts with a trial geometry in internal coordinates and with a set of preconditioned torsional ... -
Comment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746
(Royal Society of Chemistry, 2016-02-05)The LC-BLYP functional accompanied with proper calculations leads to unreliable results for systems governed by π⋯π interactions. It seems quite clear that a good representation of dispersion interactions is required, so ... -
Communication: Selection rules for tunneling splitting of vibrationally excited levels
(AIP Publishing, 2013-07-08)Five symmetry-based selection rules are formulated that relate the tunneling splitting of a vibrationally excited level to that of the ground level in molecules with a symmetric double-minimum potential. The rules, which ... -
Competition between tunnel- and viscosity-effects on bimolecular hydrogen-transfer reaction
(International Union of Pure and Applied Chemistry, 1993)The photocyclization of a methylsubstituted diphenylamine results in the formation of a transient zwitterionic dihydrocarbazole. The transient converts into a stable dihydrocarbazole by an intramolecular, sigmatropic ... -
Correct Interpretation of How Tunneling Proceeds at Low Temperatures in the Proton Transfer Reactions Involving Thiotropolone: A Comment
(Wiley, 2013-07-05)The correct interpretation is provided of how tunneling proceeds at low temperatures in the proton transfer Reactions (1) and (3) involving thiotropolone and tropolone (see the Arrhenius plots). It is also shown that the ... -
Critical aggregation concentration for the formation of early Amyloid-β (1–42) oligomers
(Nature Publishing Group, 2018-01-29)The oligomers formed during the early steps of amyloid aggregation are thought to be responsible for the neurotoxic damage associated with Alzheimer’s disease. It is therefore of great interest to characterize this early ... -
Crystal Structure of a Cationic Bile Salt Derivative ([3β,5β,7α,12α]-3-(2-naphthyloylamino)-7,12-dihydroxycholan-24-triethylammonium iodide)
(MDPI, 2019)The crystal structure of the iodide salt of a quaternary ammonium derivative of cholic acid having a naphthalene group attached to the 3rd position of the steroid nucleus through an amide bond ([3β,5β,7α,12α]-3-(2-naphth ... -
Decoding the ECD Spectra of Poly(phenylacetylene)s: Structural Significance
(American Chemical Society, 2019-03-13)The role of the main dihedral angles in the electronic circular dichroism (ECD) spectra of poly(phenylacetylene)s (PPAs) was estimated by using time-dependent density functional theory (TD-DFT) for oligo(phenylacetylene)s ... -
Detection of degradation markers from polymer surfaces by a novel SERS-based strategy
(Elsevier, 2019)This paper provides new insights for the study of polymer degradation through the detection of markers released at the polymer surface using Al-coated SERS active substrates. Combining a nanodestructive sampling procedure ...