Energy Moment Research Articles

Emotion Recognition based on EEG using IMF Energy Moment

In this paper, we proposed a novel model for raising the classification accuracy rate of EEG emotion recognition by combining empirical mode decomposition (EMD) and wavelet transform to extract the energy moment of EEG. Based on wavelet transform α` θ `β and γ rhythms in this paper were extracted at left and right prefrontal lobe (AF3, AF4), frontal lobe (F3,F4) and parietal lobe (FC5,FC6). Intrinsic mode function (IMF) was analyzed and exacted based on EMD. furthermore, energy moment of IMF was analyzed and obtained. The support vector machine was used to assess the state of emotion which supports the music therapy. The result proved that it is feasible for EEG emotion recognition by using IMF energy moment.

Study the Spectral Properties of the Molecule [Pentacene (C22H14)] by Using Semi-empirical Quantum Programs

The Study aims to determine the spectral properties of the molecule pentacene (C22H14) by using Semi-empirical quantum programs [Hyper Chem8.0, WinMopac7.21] by (MNDO–PM3) (Modified Neglect of Differential Overlap-Parameterization Model3). The study cover calculations of the space geometrical shape of pentacene molecule has been calculated by using initial and final matrixes, including length, the angle between bonds, dihedral angles and the charge of each atom in the pentacene molecules. Total energy, the electronic energy, zero point energy, energy gap, core-core repulsion, ionization energy, and dipole moment for molecule were calculate. Curved potential energy per molecule was drawn where it was adopted to change the length of the bonds (C1-C2),(C1=C4), and (C1-H23) in the pentacene molecule. As well, as have been obtained vibration frequencies of pentacene in (IR) region and electronic transition in (UV) region. The study’s results were in agreement with the previous research..

ExoMol molecular line lists – XXVII. Spectra of C2H4

A new line list for ethylene, $^{12}$C$_2$$^1$H$_4$ is presented. The line list is based on high level ab initio potential energy and dipole moment surfaces. The potential energy surface is refined by fitting to experimental energies. The line list covers the range up to 7000 cm$^{-1}$ (1.43 $\mu$m) with all ro-vibrational transitions (50 billion) with the lower state below 5000 cm$^{-1}$ included and thus should be applicable for temperatures up to 700 K. A technique for computing molecular opacities from vibrational band intensities is proposed and used to provide temperature dependent cross sections of ethylene for shorter wavelength and higher temperatures. When combined with realistic band profiles (such as the proposed three-band model), the vibrational intensity technique offers a cheap but reasonably accurate alternative to the full ro-vibrational calculations at high temperatures and should be reliable for representing molecular opacities. The C$_2$H$_4$ line list, which is called MaYTY, is made available in electronic form from the CDS.

Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations

We describe the implementation of a computational scheme for estimating lattice thermal conductivities of ordered and disordered solids using the Einstein diffusion relationship and the energy moment, sampled from first-principles Born–Oppenheimer molecular dynamics employing density functional theory. The efficiency and accuracy of this procedure are validated through calculations on several compositionally diverse systems under different thermodynamic conditions, including MgO at elevated temperatures and pressures, as well as the potential efficient thermoelectric materials of doped Si46 and CoSb3 semiconductors. The results are found to be in good agreement with the available experimental data covering a broad temperature and pressure range. Unlike some of the current methods, no explicit calculation of high-order interplanar force constants or energy density is required. The method is most suitable for low-symmetry crystalline, positionally disordered, and amorphous solids, particularly at high tempe...

Theoretical Treatment, Microwave Synthesis and Spectroscopic Analysis of New Schiff Bases Derived from 4-Aminoantipyrene

The new Schiff base was obtained compounds (I, II, III, IV) derived from 4-aminoantipyrene were synthesized by using microwave technique. And these Schiff bases were verified by some spectral data (IR, UV). HyperChem release 8.0 program was used to calculate the heat of formation (ΔH0f) binding energy (ΔEb) and dipole moment (μ) for all compounds, also theoretical vibration frequencies and electronic spectra of compounds were calculated.

IR Spectra of (HCOOH)2 and (DCOOH)2: Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces.

We report quantum VSCF/VCI and ab initio molecular dynamics (AIMD) calculations of the IR spectra of (HCOOH)2 and (DCOOH)2, using full-dimensional, ab initio potential energy and dipole moment surfaces (PES and DMS). These surfaces are fits, using permutationally invariant polynomials, to 13 475 ab initio CCSD(T)-F12a electronic energies and MP2 dipole moments. Here "AIMD" means using these ab initio potential and dipole moment surfaces in the MD calculations. The VSCF/VCI calculations use all (24) normal modes for coupling, with a four-mode representation of the potential. The quantum spectra align well with jet-cooled and room-temperature experimental spectra over the spectral range 600-3600 cm-1. Analyses of the complex O-H and C-H stretch bands are made based on the mixing of the VSCF/VCI basis functions. The comparisons of the AIMD IR spectra with both experimental and VSCF/VCI ones provide tests of the accuracy of the AIMD approach. These indicate good accuracy for simple bands but not for the complex O-H stretch band, which is upshifted from experimental and VSCF/VCI bands by roughly 300 cm-1. In addition to testing the AIMD approach, the PES, DMS, and VSCF/VCI calculations for formic acid dimer provide opportunities for testing other methods to represent high-dimensional data and other methods that perform postharmonic vibrational calculations.

URBAN SHANTY TOWN RECOGNITION BASED ON HIGH-RESOLUTION REMOTE SENSING IMAGES AND NATIONAL GEOGRAPHICAL MONITORING FEATURES – A CASE STUDY OF NANNING CITY

Abstract. Urban shanty towns are communities that has contiguous old and dilapidated houses with more than 2000 square meters built-up area or more than 50 households. This study makes attempts to extract shanty towns in Nanning City using the product of Census and TripleSat satellite images. With 0.8-meter high-resolution remote sensing images, five texture characteristics (energy, contrast, maximum probability, and inverse difference moment) of shanty towns are trained and analyzed through GLCM. In this study, samples of shanty town are well classified with 98.2 % producer accuracy of unsupervised classification and 73.2 % supervised classification correctness. Low-rise and mid-rise residential blocks in Nanning City are classified into 4 different types by using k-means clustering and nearest neighbour classification respectively. This study initially establish texture feature descriptions of different types of residential areas, especially low-rise and mid-rise buildings, which would help city administrator evaluate residential blocks and reconstruction shanty towns.

Spectroscopic and spectrophotometric studies on hydrogen bonded charge transfer complex of 2-amino-4-methylthiazole with chloranilic acid at different temperatures

The synthesized hydrogen bonded charge transfer (CT) complex between 2-amino-4-methylthiazole (AMT) and chloranilic acid (CLA) was characterized using various spectral techniques such as UV–visible, FTIR, 1H NMR, ESI-MS, P-XRD and TG/DTA analysis. The CT complexes act as an intermediate in a variety of reactions involving electron rich and electron deficient molecules. The spectral analysis of the CT complex suggests that N and NH2 groups play a major role in determining the orientation in the reaction mechanism. The fluorescence studies show that Ct-DNA interacted with CT complex and quenched its intrinsic fluorescence in a static quenching process. Stern-Volmer equation was used to determine the binding ability of the CT complex with in vitro calf thymus DNA. The different physical parameters such as the association constant (KCT), molar extinction coefficient (ε), energy of interaction (ECT), ionization potential (ID), resonance energy (RN), free energy (∆G), oscillator strength (f) and transition dipole moment (μEN) were determined using Benesi-Hildebrand equation. The Van't Hoff equation was used to calculate the various thermodynamic parameters such as enthalpy (ΔH), entropy (ΔS) and free energy (ΔG). The nature of interaction between donor and acceptor moieties can also be visualized by calculating thermodynamic parameters. The molecular interaction between AMT and CLA has been established through N+—H∙∙∙∙O– hydrogen bonding. The straight line method was established by the 1:1 stoichiometry of the CT complex. TG/DTA analysis provided information about changes in material properties as a function of temperature. The various fragmentation of the CT complex was evaluated using ESI-mass spectroscopy.

Operator product expansion in Liouville field theory and Seiberg-type transitions in log-correlated random energy models.

We study transitions in log-correlated random energy models (logREMs) that are related to the violation of a Seiberg bound in Liouville field theory (LFT): the binding transition and the termination point transition (a.k.a., pre-freezing). By means of LFT-logREM mapping, replica symmetry breaking and traveling-wave equation techniques, we unify both transitions in a two-parameter diagram, which describes the free-energy large deviations of logREMs with a deterministic background log potential, or equivalently, the joint moments of the free energy and Gibbs measure in logREMs without background potential. Under the LFT-logREM mapping, the transitions correspond to the competition of discrete and continuous terms in a four-point correlation function. Our results provide a statistical interpretation of a peculiar nonlocality of the operator product expansion in LFT. The results are rederived by a traveling-wave equation calculation, which shows that the features of LFT responsible for the transitions are reproduced in a simple model of diffusion with absorption. We examine also the problem by a replica symmetry breaking analysis. It complements the previous methods and reveals a rich large deviation structure of the free energy of logREMs with a deterministic background log potential. Many results are verified in the integrable circular logREM, by a replica-Coulomb gas integral approach. The related problem of common length (overlap) distribution is also considered. We provide a traveling-wave equation derivation of the LFT predictions announced in a precedent work.

Change Detection based on Difference Image and Energy Moments in Remote Sensing Image Monitoring

Permanent control of environment by using remote sensing images requires effective techniques. Two new methods for remote sensing image change detection are proposed. The first method is based on the notion of difference image and image histograms. A complementary pair of images is proposed as the main presentation of a difference image which allows automatic separation of the changes of ground objects without loss or distortion. The use of the histograms in accordance with variations of image brightness (increasing and decreasing) provides opportunities for the assessment and experimental verification of existing approaches in the selection of automatic detection thresholds. The second method for change detection is based on energy moments for image rows and/or columns. It allows one to find image changes even in one pixel and differs from the existed methods by a more simple algorithm and possibility to extract even small changes. The proposed image representation can be considered as an integral feature of the whole image. The methods have been tested in real images. Comparing to start-of-the-art methods, our methods can detect changes in real-time with high accuracy when deployed on a standard computer.

Solvent-controlled tautomerism of malononitrile-naphthalimide via intramolecular proton transfer

A highly solvatochromic fluorophore naphthalimide bearing malononitrile (MN) was designed and synthesized. The fluorescence emissions and absorption of MN showed a large bathochromic shift from 380/325 nm to 620/520 nm with increasing solvent polarity. The solvatochromism was attributed to solvent-controlled tautomerism of MN. The intramolecular proton transfer reaction paly important role in isomer formation. The isomers of MN were characterized by 1HNMR and Dept135. The solvatochromism was further studied by calculated molecular orbital energy and dipole moment vectors.

High-dimensional fitting of sparse datasets of CCSD(T) electronic energies and MP2 dipole moments, illustrated for the formic acid dimer and its complex IR spectrum.

We present high-level, coupled-mode calculations of the infrared spectrum of the cyclic formic acid dimer. The calculations make use of full-dimensional, ab initio potential energy and dipole moment surfaces. The potential is a linear least-squares fit to 13 475 CCSD(T)-F12a/haTZ (haTZ means aug-cc-pVTZ basis set for O and C, and cc-pVTZ for H) energies, and the dipole moment surface is a fit to the dipole components, calculated at the MP2/haTZ level of theory. The variables of both fits are all (45) internuclear distances (actually Morse variables). The potential, which is fully permutationally invariant, is the one published recently and the dipole moment surface is newly reported here. Details of the fits, especially the dipole moment, and the database of configurations are given. The infrared spectrum of the dimer is calculated by solving the nuclear Schrödinger equation using a vibrational self-consistent field and virtual-state configuration interaction method, with subsets of the 24 normal modes, up to 15 modes. The calculations indicate strong mode-coupling in the C-H and O-H stretching region of the spectrum. Comparisons are made with experiments and the complexity of the experimental spectrum in the C-H and O-H stretching region is successfully reproduced.

The vibrational spectroscopic studies and molecular property analysis of Estradiol, Tamoxifen and their interaction by density functional theory

In the present work Tamoxifen, Estradiol and their interaction are studied using the experimental and theoretical methodologies. The spectral characterization was made by using Raman, FTIR, DFT and VEDA calculation. The optimization of the molecules have been studied using basis set B3LYP/6–31 G(d,p). Complete vibrational assignment of Tamoxifen, Estradiol and Estradiol + Tamoxifen have been attempted and the potential energy distribution and normal mode analysis had also been carried out to determine the contributions of bond oscillators in each normal mode. We have optimized several binding modes of Estradiol and Tamoxifen and taken the lowest energy conformer in our interest. The molecular geometry, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were analyzed. The observed experimental and the scaled theoretical results were found in good agreement.

Structural investigation of sparfloxacin drug using mass spec-trometry and MNDO semi-empirical molecular orbital calcu-lations

Sparfloxacin is a broad spectrum antibacterial fluoroquinolone against some microorganisms including gram-positive and gram-negative bacteria and exhibits moderate activity against anaerobes and mycobacteria. Sparfloxacin is well tolerated and the intake of food has no adverse effect on the pharmacokinetic features (Blondeau 1999, Stahlmann et al. 1998). For the medical important of this drug author have been study its structure by recording and investigate its electron ionization (EI) mass spectra at different electron energies 70 and 15 eV. Also, the chemical ionization (CI) mass spectrum has been recorded and investigated. The main fragmentation processes in EI and CI have elucidated and discussed. The main fragment ions in EI mass spectra are [M-C4H8N] + and fragment [M- C4H8N- CO2] +, while [MH- CO2]+ ion are the most fragment ion in CI mass spectrum. On the other hand, the molecular structure optimization of sparfloxacin was calculated using the modified neglect of diatomic overlap (MNDO) semi-empirical molecular orbital method. Also, the thermochemical data such as heat of formations, total energy, ionization energy, electron affinity and dipole moment have been calculated and discussed.

Solvent Effect on The Equilibrium and Rate Constant of the Tautomeric Reaction in Nexium, Skelaxin, Aldara and Efavirenz Drugs: A Dft Study

Some drugs have two tautomeric structures in the liquid state and the tautomeric equilibrium is formed between these structures. The reaction rate and equilibrium constant of this reaction varies in different solvents. Thus, the determination of the appropriate solvent to separate tautomers is important. In this research, we used the DFT level of B3LYP and the 6-311++G** basis set to obtain the proper solvent for Nexium, Skelaxin, Aldara and Efavirenz drugs. All calculations were made above the melting point of the mentioned drugs, because these drugs are solid at room temperature. The solvent effect is included in the calculation utilizing the polarizable continuum model PCM. The transition state of the tautomeric reaction is determined using the quadratic synchronous transit (QST2) method. The geometry, energy, and dipole moment of transition states are analyzed in different solvent. The root mean square deviation (RMSD) analysis is performed to determine the degree of a structure deviation of tautomer 1 and tautomer 2 from the transition state in different solvents. It is found that the RMSD value for tatumer1 is higher than that for tautomer 2 in all studied drugs. The proper solvent for the separation of tautomers is determined from the analysis of thermodynamics and kinetics.

Log-correlated random-energy models with extensive free-energy fluctuations: Pathologies caused by rare events as signatures of phase transitions.

We address systematically an apparent nonphysical behavior of the free-energy moment generating function for several instances of the logarithmically correlated models: the fractional Brownian motion with Hurst index H=0 (fBm0) (and its bridge version), a one-dimensional model appearing in decaying Burgers turbulence with log-correlated initial conditions and, finally, the two-dimensional log-correlated random-energy model (logREM) introduced in Cao etal. [Phys. Rev. Lett. 118, 090601 (2017)PRLTAO0031-900710.1103/PhysRevLett.118.090601] based on the two-dimensional Gaussian free field with background charges and directly related to the Liouville field theory. All these models share anomalously large fluctuations of the associated free energy, with a variance proportional to the log of the system size. We argue that a seemingly nonphysical vanishing of the moment generating function for some values of parameters is related to the termination point transition (i.e., prefreezing). We study the associated universal log corrections in the frozen phase, both for logREMs and for the standard REM, filling a gap in the literature. For the above mentioned integrable instances of logREMs, we predict the nontrivial free-energy cumulants describing non-Gaussian fluctuations on the top of the Gaussian with extensive variance. Some of the predictions are tested numerically.

Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters.

We report experimental vibrational action spectra (210-2200 cm-1) and calculated IR spectra, using recent ab initio potential energy and dipole moment surfaces, of H7O3+ and H9O4+. We focus on prominent far-IR bands, which postharmonic analyses show, arise from two types of intermolecular motions, i.e., hydrogen bond stretching and terminal water wagging modes, that are similar in both clusters. The good agreement between experiment and theory further validates the accuracy of the potential and dipole moment surfaces, which was used in a recent theoretical study that concluded that infrared photodissociation spectra of the cold clusters correspond to the Eigen isomer. The comparison between theory and experiment adds further confirmation of the need of postharmonic analysis for these clusters.

Hydrides, alkalides, and halides of calcium metal chain: electronic structure and NLO property

The ground state structure and stability of linear calcium chains Ca n X 2 , XCa n Y (X,Y = H, Li, Na, K; n = 1–8), Ca 8 Y 2 , and Ca 8 XY (X = H, K; Y = F, Cl, Br) have been calculated at the B3LYP/6-311++G(d,p) level. The hyperpolarizabilities of these metal complexes are calculated by employing B2PLYP, BHHLYP, and CAM-B3LYP functionals. The electron correlation at the MP2, CCSD, and CCSD(T) levels and the effect of basis set on the second hyperpolarizability of some representative molecules are also examined. Among the chosen functionals, the CAM-B3LYP method with POL basis set shows fair agreement with the CCSD(T)/POL γ zzzz . The chosen species are found to be sufficiently stable. The dialkalide calcium chains possess larger magnitude of linear polarizability and second hyperpolarizability compared to dihydrides and dihalides. The highest value of first hyperpolarizability has been obtained for the complex Ca 8 HK. Among the investigated metal complexes, the substantially larger second hyperpolarizability is obtained for alkalides, Ca 8 LiK, Ca 8 NaK, Ca 8 K 2 in which charge transfer is significantly larger. The calculated transition energy and transition moment associated with the most crucial electronic transition play a significant role in modulating the magnitude of hyperpolarizabilities. The TD-CAMB3LYP calculated transition energy shows increasing red shift following the power law ∆E ng = bn −c with c value varying in the order Ca n H 2 >> Ca n Li 2 = Ca n Na 2 ≥ Ca n K 2 . The most interesting feature is that no saturation limit of γ can be realized on increasing the length of calcium metal chains but ∆E ng approaches to a limiting value for n → ∞.

Synthesis, Biological Activity and Structure‐Activity Relationship of Novel Diphenylurea Derivatives Containing Tetrahydroquinoline as Carbonic Anhydrase I and II Inhibitors

AbstractA series of novel tetrahydroquinoline derivatives containing urea moiety was synthesized and their in vitro inhibitory effects on the human carbonic anhydrase isoenzymes (hCA−I and hCA‐II) were evaluated by using the CO2 hydration method. All the synthesized compounds exhibited inhibitory activity against both hCA I and hCA II with 1‐(4‐fluorophenyl)‐3‐(4‐(4‐p‐tolyl‐5,6,7,8‐tetrahydroquinolin‐2‐yl)phenyl)urea (7 k, IC50 value of 5.28 μM and 5.51 μM, against hCA I and hCA II, respectively) as the strongest inhibitor in this study. Structure‐activity relationships were also investigated. The results showed that most of synthesized compounds have a higher inhibitory activity against hCA I than hCA II. Also the substituents, containing two or more pairs of non‐bonding electrons, generally increased the hCA I and II inhibitory activity. Furthermore, some electronic parameters such as the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO‐LUMO) energy levels, electron affinity, total energy and dipole moments of the best inhibitors (7 b, 7 h and 7 k) in this study were also calculated by using Gaussian software. The results revealed that HOMO‐LUMO energy differences, total energy, chemical hardness and dipole moment of 7 b, 7 h and 7 k showed a linear relationship with increasing inhibitory activity.

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces.

An accurate quantum mechanical description of the vibrational dynamics and IR spectra of molecules is illustrated here for the formic acid dimer, (HCOOH)2 and its isotopologues (DCOOH)2 and (DCOOD)2 in full dimensionality. The calculations make use of recent full-dimensional ab initio potential energy and dipole moment surfaces and are done with the code MULTIMODE. IR spectra are reported for the three dimers and also compared to available experimental spectra. In addition, standard classical and "semiclassically prepared" quasiclassical molecular dynamics calculations of the IR spectra of these complexes are reported and compared to the quantum spectra and also experiment. These comparisons indicate good accuracy of the MD spectra for sharp bands but not for the complex O-H stretch band, where the complex molecular dynamics band is upshifted from experiments by roughly 300 cm-1. For the fully deuterated dimer (DCOOD)2, the quantum spectral band for the O-D stretch sharpens relative to the O-H spectral bands in (HCOOH)2 and (DCOOH)2; however, the molecular dynamics OD stretch band does not exhibit this sharpening.