Search results for "computational"

Effects of musicianship and experimental task on perceptual segmentation

2015

The perceptual structure of music is a fundamental issue in music psychology that can be systematically addressed via computational models. This study estimated the contribution of spectral, rhythmic and tonal descriptors for prediction of perceptual segmentation across stimuli. In a real-time task, 18 musicians and 18 non-musicians indicated perceived instants of significant change for six ongoing musical stimuli. In a second task, 18 musicians parsed the same stimuli using audio editing software to provide non-real-time segmentation annotations. We built computational models based on a non-linear fuzzy integration of basic and interaction descriptors of local musical novelty. We found tha…

Multiphoton Absorption of Myoglobin Nitric-Oxide complex: Relaxation by D-NEMD of a Stationary State

2012

ABSTRACT: The photodissociation and geminate recombination of nitric oxide in myoglobin, under continuous illumination, is modeled computationally. The relaxation of the photon energy into the protein matrix is also considered in a single simulation scheme that mimics a complete experimental setup. The dynamic approach to non-equilibrium molecular dynamics is used, starting from a steady state, to compute its relaxation to equilibrium. Simulations are conducted for the native form of sperm whale myoglobin and for two other mutants, V68W and L29F, illustrating a fair diversity of spatial and temporal geminate recombination processes. Energy flow to the heme and immediate protein environment …

Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products.

2004

The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-polarity natural products singularly containing 10–20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations and in the following single-point 13C GIAO calculations of the NMR chemical shifts. The geometries of the involved species were optimized at the PM3, HF, B3LYP and mPW1PW91 levels whereas the 13C NMR parameters were determined at the HF, B3LYP and mPW1PW91 levels. Different combinations of basis sets were also tested. The consistency and efficiency of the considered combinations of geometry optimi…

Four-Component Relativistic DFT Calculations of C-13 Chemical Shifts of Halogenated Natural Substances

2015

We have calculated the (13) C NMR chemical shifts of a large ensemble of halogenated organic molecules (81 molecules for a total of 250 experimental (13) C NMR data at four different levels of theory), ranging from small rigid organic compounds, used to benchmark the performance of various levels of theory, to natural substances of marine origin with conformational degrees of freedom. Carbon atoms bonded to heavy halogen atoms, particularly bromine and iodine, are known to be rather challenging when it comes to the prediction of their chemical shifts by quantum methods, due to relativistic effects. In this paper, we have applied the state-of-the-art four-component relativistic density funct…

Natural Addition of Ordinals

2019

Summary In [3] the existence of the Cantor normal form of ordinals was proven in the Mizar system [6]. In this article its uniqueness is proven and then used to formalize the natural sum of ordinals.

Computational studies of biomolecular screening and interactions

2015

Identifying the Neurocognitive bases of creativity to increase human and computational creativity

2022

En esta Tesis Doctoral se ha identificado la estructura neurocognitiva que sustenta la creatividad humana a partir del análisis conjunto de más de 800 referencias bibliográficas que muestran las investigaciones más importantes realizadas hasta la fecha. Sobre la base de esta estructura, se ha identificado un paradigma neurocognitivo de la creatividad humana y se ha propuesto un modelo neurocognitivo del proceso creativo. Finalmente, también se ha propuesto un paradigma creativo neurocognitivo computacional y se ha diseñado la estructura de un sistema computacional creativo, basado en una estructura multiagente. La investigación que se ha realizado sobre el tema hasta la fecha es muy especia…

Reactivity of asymmetric benzo-condensed diazines with nitrilimine dipoles in the 1,3-dipolar cycloaddition reactions

2009

The reactivity of asymmetric benzo-condensed diazines in the 1,3-dipolar cycloaddition reactions with nitrilimines was investigated. The results demonstrated that, at variance with the symmetric quinoxaline, a certain grade of diastereoselectivity emerged. Moreover in the case of the 5-methylquinoxaline and quinazoline a mono-cycloadduct was obtained.

Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study

2020

Vibrational spectrum of HXeSH embedded in low-temperature matrix is experimentally studied. To support the spectrum interpretation, anharmonic vibrational analysis is performed using different models and basis sets and the data is compared with previous experimental and theoretical analyses. Computations of overtones and combination modes allowed for new band assignments. The HXeSH molecule exhibits high anharmonicity similarly as other molecules from the noble-gas hydride family. Comparison of the employed computational methods shows once again that the modelling of the noble-gas compounds faces theoretical challenges to yield quantitatively reliable results. peerReviewed

Johnson-Nyquist Noise Effects in Neutron Electric-Dipole-Moment Experiments

2021

Magnetic Johnson-Nyquist noise (JNN) originating from metal electrodes, used to create a static electric field in neutron electric-dipole-moment (nEDM) experiments, may limit the sensitivity of measurements. We present here the first dedicated study on JNN applied to a large-scale long-measurement-time experiment with the implementation of a co-magnetometry. In this study, we derive surface- and volume-averaged root-mean-square normal noise amplitudes at a certain frequency bandwidth for a cylindrical geometry. In addition, we model the source of noise as a finite number of current dipoles and demonstrate a method to simulate temporal and three-dimensional spatial dependencies of JNN. The c…