Search results for "methods"

Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu4O3

2014

Abstract An ab initio study of the electronic structure, lattice dynamic and thermodynamic properties of paramelaconite Cu 4 O 3 is reported. The insulating, mixed-valence character of Cu 4 O 3 is elucidated by analyzing the band structure and the spin-orbital symmetry of the Cu-3 d hole states. Exchange coupling constants between Cu 2+ ions are computed which confirm the frustrated antiferromagnetism of the spin lattice. The lattice dynamics is studied from first principles and main features of the vibrational spectrum are assigned to the different chemical species Cu + , Cu 2+ and O. The thermodynamic stability of Cu 4 O 3 is investigated by calculating the free energy of the decompositio…

Quantitative methods in tourism and hospitality: a perspective article

2019

Purpose The purpose of this paper is to provide an overview of past perspectives and future trends in tourism and hospitality research. Design/methodology/approach The study grounds the discussion on the timeline evolution of quantitative research methods. Findings Although still under-recognized by scholars, mixed methods represent the future of research in tourism and hospitality. Research limitations/implications The investigation is confined to quantitative methods. Originality/value No other surveys sketch a period of 150 years of quantitative analyses in tourism and hospitality.

Virtual darwinian drug design: QSAR inverse problem, virtual combinatorial chemistry, and computational screening.

2001

The generation of diversity and its further selection by an external system is a common mechanism for the evolution of the living species and for the current drug design methods. This assumption allows us to label the methods based on generation and selection of molecular diversity as "Darwinian" ones, and to distinguish them from the structure-based, structure-modulation approaches. An example of a Darwinian method is the inverse QSAR. It consists of the computational generation of candidate chemical structures and their selection according to a previously established QSAR model. New trends in the field of combinatorial chemical syntheses comprise the concepts of virtual combinatorial synt…

Progress and Challenges in the Calculation of Electronic Excited States

2011

A detailed understanding of the properties of electronic excited states and the reaction mechanisms that molecules undergo after light irradiation is a fundamental ingredient for following light-driven natural processes and for designing novel photonic materials. The aim of this review is to present an overview of the ab initio quantum chemical and time-dependent density functional theory methods that can be used to model spectroscopy and photochemistry in molecular systems. The applicability and limitations of the different methods as well as the main frontiers are discussed. To illustrate the progress achieved by excited-state chemistry in the recent years as well as the main challenges f…

Secondary interactions as driving force in heterocomplex formation of 2,7-disubstituted-1,8-naphthyridines: Quantum chemical, NMR and mass spectral i…

2009

Abstract Tautomerism and dimerization of 2,7-disubstituted-1,8-naphtyridines has been studied theoretically by quantum chemical methods and experimentally by liquid and solid state NMR and ESI-TOF mass spectral techniques. The heterocomplex formation has been proven in solution by variable temperature 1H NMR and in solid state by 13C CPMAS NMR spectra of a grinded mixture of two congeners. Secondary interactions have been proposed as driving forces in the heterocomplex formation. The energy differences between homo- and heterocomplexes were calculated with recently developed DFT + D methods. The energy data obtained by the quantum chemical methods are in agreement with the concept of second…

Structure and Dynamics of the Host-Guest Complex of a Molecular Tweezer: Coupling Synthesis, Solid-State NMR, and Quantum-Chemical Calculations

2001

First Look at Two-Loop Five-Gluon Scattering in QCD.

2018

We compute the leading colour contributions to five-gluon scattering at two loops in massless QCD. The integrands of all independent helicity amplitudes are evaluated using d-dimensional generalised unitarity cuts and finite field reconstruction techniques. Numerical evaluation of the integral basis is performed with sector decomposition methods to obtain the first benchmark results for all helicity configurations of a 2 to 3 scattering process in QCD.

Pressure-induced phase transition and bandgap collapse in the wide-bandgap semiconductor InTaO4

2016

A pressure-induced phase transition, associated with an increase of the coordination number of In and Ta, is detected beyond 13 GPa in InTaO4 by combining synchrotron x-ray diffraction and Raman measurements in a diamond-anvil cell with ab initio calculations. High-pressure optical-absorption measurements were also carried out. The high-pressure phase has a monoclinic structure that shares the same space group with the low-pressure phase (P2/c). The structure of the high-pressure phase can be considered as a slight distortion of an orthorhombic structure described by space group Pcna. The phase transition occurs together with a unit-cell volume collapse and an electronic band-gap collapse o…

Dynamics of a quantum particle interacting with a thermal bath and subject to an oscillating asymmetric bistable potential

2012

Exploiting the approach of the Feynman-Vernon influence functional [1] within the framework of the discrete variable representation (DVR) [2], we consider a quantum particle described by the Caldeira-Leggett model [3]. The particle, “moving” in an asymmetric bistable potential and subject to a periodical driving, interacts with a thermal bath of harmonic oscillators. In this conditions we study the dynamics of the particle by analyzing the time evolution of the populations in the DVR. Specifically we focalize on the position eigenstate located in the shallower well, i.e. metastable state, finding a non-monotonic behaviour of the corresponding population as a function of the frequency. Moreo…

Pentaquarks with anticharm or beauty revisited

2019

We use a constituent model to analyze the stability of pentaquark $\bar Q qqqq$ configurations with a heavy antiquark $\bar c$ or $\bar b$, and four light quarks $uuds$, $ddsu$ or $ssud$. The interplay between chromoelectric and chromomagnetic effects is not favorable, and, as a consequence, no bound state is found below the lowest dissociation threshold.