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Journal articles on the topic 'Molecular Energy - Non-dynamical Correlation'

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Published: 7 September 2023
Last updated: 19 July 2025

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1

Feng, Hai-Ran, Xiang-Jia Meng, Peng Li, and Yu-Jun Zheng. "Dynamical correlation between quantum entanglement and intramolecular energy in molecular vibrations: An algebraic approach." Chinese Physics B 23, no. 7 (2014): 073301. http://dx.doi.org/10.1088/1674-1056/23/7/073301.

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2

MAKRI, NANCY, AKIRA NAKAYAMA, and NICHOLAS J. WRIGHT. "FORWARD-BACKWARD SEMICLASSICAL SIMULATION OF DYNAMICAL PROCESSES IN LIQUIDS." Journal of Theoretical and Computational Chemistry 03, no. 03 (2004): 391–417. http://dx.doi.org/10.1142/s0219633604001112.

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Forward-backward semiclassical dynamics (FBSD) provides a practical methodology for including quantum mechanical effects in classical trajectory simulations of polyatomic systems. FBSD expressions for time-dependent expectation values or correlation functions take the form of phase space integrals with respect to trajectory initial conditions, weighted by the coherent state transform of a corrected density operator. Quantization through a discretized path integral representation of the Boltzmann operator ensures a proper treatment of zero point energy effects and of imaginary components in fin
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3

Jeffreson, Sarah M. R., J. M. Diederik Kruijssen, Benjamin W. Keller, Mélanie Chevance, and Simon C. O. Glover. "The role of galactic dynamics in shaping the physical properties of giant molecular clouds in Milky Way-like galaxies." Monthly Notices of the Royal Astronomical Society 498, no. 1 (2020): 385–429. http://dx.doi.org/10.1093/mnras/staa2127.

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ABSTRACT We examine the role of the large-scale galactic-dynamical environment in setting the properties of giant molecular clouds in Milky Way-like galaxies. We perform three high-resolution simulations of Milky Way-like discs with the moving-mesh hydrodynamics code arepo, yielding a statistical sample of ${\sim}80\, 000$ giant molecular clouds and ${\sim}55\, 000$ H i clouds. We account for the self-gravity of the gas, momentum, and thermal energy injection from supernovae and H ii regions, mass injection from stellar winds, and the non-equilibrium chemistry of hydrogen, carbon, and oxygen.
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4

HWA, RUDOLPH C. "GEOMETRICAL AND DYNAMICAL MULTIPLICITY FLUCTUATIONS IN HIGH-ENERGY NUCLEAR COLLISIONS." International Journal of Modern Physics A 04, no. 02 (1989): 481–92. http://dx.doi.org/10.1142/s0217751x89000248.

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General properties of multiplicity fluctuation in high-energy nuclear collisions are considered. Quantities that can directly be related to the geometrical and dynamical sources of the fluctuation are identified. Formalism for treating impact-parameter selection is discussed. The connection with correlation is described. Recent data indicate the absence of any significant collective behavior in the current experiments at the SPS. The observable that can reveal the onset of such behavior is suggested.
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5

Finn, Molly K., Remy Indebetouw, Kelsey E. Johnson, et al. "Structural and Dynamical Analysis of the Quiescent Molecular Ridge in the Large Magellanic Cloud." Astronomical Journal 164, no. 2 (2022): 64. http://dx.doi.org/10.3847/1538-3881/ac7aa1.

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Abstract We present a comparison of low-J 13CO and CS observations of four different regions in the LMC—the quiescent Molecular Ridge, 30 Doradus, N159, and N113, all at a resolution of ∼3 pc. The regions 30 Dor, N159, and N113 are actively forming massive stars, while the Molecular Ridge is forming almost no massive stars, despite its large reservoir of molecular gas and proximity to N159 and 30 Dor. We segment the emission from each region into hierarchical structures using dendrograms and analyze the sizes, masses, and line widths of these structures. We find that the Ridge has significantl
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6

Inoue, Hajime. "Wandering of the central black hole in a galactic nucleus and correlation of the black hole mass with the bulge mass." Publications of the Astronomical Society of Japan 73, no. 2 (2021): 431–38. http://dx.doi.org/10.1093/pasj/psab009.

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Abstract We investigate a mechanism for a super-massive black hole at the center of a galaxy to wander in the nucleus region. A situation is supposed in which the central black hole tends to move by the gravitational attractions from the nearby molecular clouds in a nuclear bulge but is braked via the dynamical frictions from the ambient stars there. We estimate the approximate kinetic energy of the black hole in an equilibrium between the energy gain rate through the gravitational attractions and the energy loss rate through the dynamical frictions in a nuclear bulge composed of a nuclear ste
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7

Bonačič-Koutecký, Vlasta, Detlef Reichardt, Jiří Pittner, Piercarlo Fantucci, and Jaroslav Koutecký. "Ab initio Molecular Dynamics for Determination of Structures of Alkali Metal Clusters and Their Temperatures Behavior; An Example of Li9+." Collection of Czechoslovak Chemical Communications 63, no. 9 (1998): 1431–46. http://dx.doi.org/10.1135/cccc19981431.

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It will be shown that an ab initio molecular dynamics procedure based on gradient corrected density functionals for exchange and correlation and using a Gaussian atomic basis (AIMD-GDF) implemented for parallel processing represents a suitable tool for detailed and accurate investigation of structural and dynamical properties of small systems. Gradients of the Born-Oppenheimer ground state energy, obtained by iterative solution of the Kohn-Sham equations, are used to calculate the forces acting on atoms at each instantaneous configuration along trajectories generated by solving classical equat
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8

Yuan, Qiang, and Xi-Wen Hou. "Entropy, energy, and entanglement of localized states in bent triatomic molecules." International Journal of Modern Physics B 31, no. 12 (2017): 1750088. http://dx.doi.org/10.1142/s0217979217500886.

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The dynamics of quantum entropy, energy, and entanglement is studied for various initial states in an important spectroscopic Hamiltonian of bent triatomic molecules H2O, D2O, and H2S. The total quantum correlation is quantified in terms of the mutual information and the entanglement by the concurrence borrowed from the theory of quantum information. The Pauli entropy and the intramolecular energy usually used in the theory of molecules are calculated to establish a possible relationship between both theories. Sections of two quantities among these four quantities are introduced to visualize s
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9

Falgarone, E. "Turbulence in Interstellar Clouds." International Astronomical Union Colloquium 120 (1989): 68–79. http://dx.doi.org/10.1017/s0252921100023496.

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Above masses of the order of lOO M⊙, molecular clouds have masses and sizes which scale like those of self-gravitating polytropes bounded by an external pervading pressure. It is unlikely that this scaling is due to mere observational bias. But the physics underlying this behaviour is far from being understood. In particular, the possible contribution of turbulence to both the ambient pressure and the internal pressure (whose dependence with the density would mimic a polytropic behavior) is a difficult and much debated issue. The clouds mass, size and internal velocity dispersion are such that
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10

O'Carroll, Dáire, José A. Martinez-Gonzalez, and Niall English. "Coherency spectral analysis of interfacial water at TiO2 surfaces." Molecular Simulation 1, no. 1 (2020): 1–10. https://doi.org/10.1080/08927022.2020.1764951.

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Classical molecular dynamic studies of anatase <101> and rutile <110> surfaces immersed in bulk SPC/fw water were performed to investigate the dynamic properties of the semi-mobile water layers formed thereon. Spectral analysis techniques were used to characterise and interpret the observed dynamical behaviour, including the use of frequency domain cross-correlation measures. Both surfaces exhibit distinct layering patterns, wherein molecular motion is inhibited and certain molecular vibrational modes are augmented or diminished. There is evidence that this effect is mediated by co
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11

Husain, Mudassir M., Zahid H. Khan, and Edwin Haselbach. "Prediction of the Lowest-Energy Non-Koopmans Doublet States and the First Ionization Potentials of Polycyclic Aromatic Systems from Their Triplet-State Energies." Applied Spectroscopy 49, no. 6 (1995): 852–56. http://dx.doi.org/10.1366/0003702953964534.

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This paper presents some new relations connecting the triplet-state energy of an alternant aromatic hydrocarbon with that of its excited doublet state as well as its first ionization potential. The energy relation between the doublet and triplet states is basically a simplified version of the SDT relation but the predictive power of the proposed correlation is considerably better in spite of the drastic assumptions made in the model. Incorporation of molecular size in the doublet-triplet correlation has no appreciable effect on the predictions, but its inclusion in the ionization potential vs.
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12

Toscano, Giuseppe, and Daniele Duca. "RENEWABLE ENERGY CONTENT OF FATTY ACID METHYL ESTERS (FAME) AND GLYCEROL." Journal of Agricultural Engineering 40, no. 4 (2009): 47. http://dx.doi.org/10.4081/jae.2009.90.

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Fatty acid methyl esters (FAME) and glycerol produced by transesterification reaction contain atoms that in the reagents belong to methanol and, therefore, are not renewable. A method to evaluate the content of the renewable and non-renewable energetic fraction, released during their combustion, was 52 Fig. 2 - Correlation between EFNR and NCM of FAME. Fig. 3 - Correlation between NCM and NS. Fig. 4 - Correlations between EFNR and NS. 07_Toscano(541)_47 26-01-2010 9:35 Pagina 52 developed using a thermochemical criteria, based on bond dissociation energies and the knowledge of the molecular st
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13

Falcioni, Fabio, Sophie Bennett, Pallas Stroer-Jarvis, and Paul L. A. Popelier. "Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study." Molecules 29, no. 5 (2024): 1043. http://dx.doi.org/10.3390/molecules29051043.

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The interaction energies of two series of molecular balances (1-X with X = H, Me, OMe, NMe2 and 2-Y with Y = H, CN, NO2, OMe, NMe2) designed to probe carbonyl…carbonyl interactions were analysed at the B3LYP/6-311++G(d,p)-D3 level of theory using the energy partitioning method of Interacting Quantum Atoms/Fragments (IQA/IQF). The partitioned energies are analysed by the Relative Energy Gradient (REG) method, which calculates the correlation between these energies and the total energy of a system, thereby explaining the role atoms have in the energetic behaviour of the total system. The traditi
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14

FACCIOLI, PIETRO. "INSTANTON-INDUCED CORRELATIONS IN HADRONS." International Journal of Modern Physics A 20, no. 19 (2005): 4615–21. http://dx.doi.org/10.1142/s0217751x05028284.

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QCD instantons generate non-perturbative spin- and flavor- dependent correlations between light quarks. We report on the results of a series of studies on the contribution of instantons to the electro-weak structure of light hadrons. We show that the Instanton Liquid Model can reproduce the available data on proton and pion form factors at large momentum transfer, and explain the delay of the onset of the perturbative regime in some exclusive reactions. We provide unambiguous evidence that instantons lead to the formation of a deeply bound scalar, color anti-triplet diquark, with a mass of abo
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15

Huang, Kaisheng, Yi Liu, Shuixiu Wen та ін. "Binding Mechanism of CD47 with SIRPα Variants and Its Antibody: Elucidated by Molecular Dynamics Simulations". Molecules 28, № 12 (2023): 4610. http://dx.doi.org/10.3390/molecules28124610.

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The intricate complex system of the differentiation 47 (CD47) and the signal-regulatory protein alpha (SIRPα) cluster is a crucial target for cancer immunotherapy. Although the conformational state of the CD47-SIRPα complex has been revealed through crystallographic studies, further characterization is needed to fully understand the binding mechanism and to identify the hot spot residues involved. In this study, molecular dynamics (MD) simulations were carried out for the complexes of CD47 with two SIRPα variants (SIRPαv1, SIRPαv2) and the commercially available anti-CD47 monoclonal antibody (
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16

Ouvrard, Carole, and John B. O. Mitchell. "Can we predict lattice energy from molecular structure?" Acta Crystallographica Section B Structural Science 59, no. 5 (2003): 676–85. http://dx.doi.org/10.1107/s0108768103019025.

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By using simply the numbers of occurrences of different atom types as descriptors, a conceptually transparent and remarkably accurate model for the prediction of the enthalpies of sublimation of organic compounds has been generated. The atom types are defined on the basis of atomic number, hybridization state and bonded environment. Models of this kind were applied firstly to aliphatic hydrocarbons, secondly to both aliphatic and aromatic hydrocarbons, thirdly to a wide range of non-hydrogen-bonding molecules, and finally to a set of 226 organic compounds including 70 containing hydrogen-bond
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17

XU, MINGMEI, and LIANSHOU LIU. "ON THE DYNAMICAL FLUCTUATION OF SINGLE-EVENT TRANSVERSE MOMENTUM DISTRIBUTION." International Journal of Modern Physics A 21, no. 26 (2006): 5241–52. http://dx.doi.org/10.1142/s0217751x06032964.

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Assuming that the single-event transverse momentum distribution fluctuates event by event according to a distribution functional, we derive analytical expressions for both the variance of event-wise mean transverse momentum and the two-particle transverse momentum correlation. The relation between these two is discussed. An evaluation of statistical fluctuation is given. An exponential form for the single-event transverse momentum distribution is taken as an example to demonstrate our method for extracting event-by-event dynamical fluctuation of single-event transverse momentum distribution fr
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18

ZALALETDINOV, ROUSTAM. "THE AVERAGING PROBLEM IN COSMOLOGY AND MACROSCOPIC GRAVITY." International Journal of Modern Physics A 23, no. 08 (2008): 1173–81. http://dx.doi.org/10.1142/s0217751x08040032.

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The averaging problem in cosmology and the approach of macroscopic gravity to resolve the problem is discussed. The averaged Einstein equations of macroscopic gravity are modified on cosmological scales by the macroscopic gravitational correlation tensor terms as compared with the Einstein equations of general relativity. This correlation tensor satisfies a system of structure and field equations. An exact cosmological solution to the macroscopic gravity equations for a constant macroscopic gravitational connection correlation tensor for a flat spatially homogeneous, isotropic macroscopic spac
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19

Chatzidimitriou-Dreismann, C. Aris. "Quantum Beam Scattering—Beam’s Coherence Length, Which-Path Information and Weak Values." Quantum Beam Science 7, no. 3 (2023): 26. http://dx.doi.org/10.3390/qubs7030026.

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The conventional theory of neutron beams interacting with many-body systems treats the beam as a classical system, i.e., with its dynamical variables appearing in the quantum dynamics of the scattering process not as operators but only as c-numbers. Moreover, neutrons are described with plane waves, i.e., the concept of a neutron’s (finite) coherence length is here irrelevant. The same holds for electron, atom or X-ray scattering. This simplification results in the full decoupling of the probe particle’s dynamics from the quantum dynamics of the scatterer—a well-known fact also reflected in th
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20

FARIA DA VEIGA, PAULO A., and MICHAEL O'CARROLL. "EXACT DYNAMICAL EIGHTFOLD WAY BARYON SPECTRUM AND CONFINEMENT IN STRONGLY COUPLED LATTICE QCD." International Journal of Modern Physics A 24, no. 16n17 (2009): 3053–72. http://dx.doi.org/10.1142/s0217751x09043183.

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We obtain from the quark–gluon dynamics the eightfold way baryon spectrum exactly in an imaginary time functional integral formulation of 3+1 lattice QCD with Wilson's action in the strong coupling regime (small hopping parameter 0 < κ ≪ 1 and much smaller plaquette coupling [Formula: see text]). The model has SU(3)c local gauge and global SU(3)f flavor symmetries. A decoupling of the hyperplane method naturally unveils the form of the baryon composite fields. In the subspace of the physical Hilbert space of vectors with an odd number of quarks, the baryons are associated with isolated disp
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21

Sharif, M., and M. Zeeshan Gul. "Dynamics of spherical collapse in energy–momentum squared gravity." International Journal of Modern Physics A 36, no. 01 (2021): 2150004. http://dx.doi.org/10.1142/s0217751x21500044.

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This paper investigates the dynamics of spherical collapse in the framework of energy–momentum squared gravity. This theory overcomes the big-bang singularity and provides viable cosmological consequences in the early time universe. We proceed our work by considering the nonstatic spherically symmetric space–time in the interior and static spherically symmetric metric in the exterior regions of the star. The Darmois junction conditions between interior and exterior geometries are derived. We construct dynamical equations through the Misner–Sharp technique to analyze the impact of matter variab
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22

Carroll, M. T., R. F. W. Bader, and S. H. Vosko. "Local and non-local spin density functional calculations of the correlation energy of atoms in molecules." Journal of Physics B: Atomic and Molecular Physics 20, no. 15 (1987): 3599–629. http://dx.doi.org/10.1088/0022-3700/20/15/011.

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23

Platts, James A., and J. Grant Hill. "Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations." Molecular Physics 108, no. 11 (2010): 1497–504. http://dx.doi.org/10.1080/00268971003757977.

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24

Ghosh, D., A. K. Jafry, A. Deb, et al. "Evidence of dynamical many-particle correlation in heavy-ion interactions at 60AGeV/c and 200AGeV/c." Il Nuovo Cimento A 111, no. 12 (1998): 1361–66. http://dx.doi.org/10.1007/bf03035999.

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25

Xu, Qiushuang, Yanli Liu, Meishan Wang, Javier Cerezo, Roberto Improta, and Fabrizio Santoro. "The Resonance Raman Spectrum of Cytosine in Water: Analysis of the Effect of Specific Solute–Solvent Interactions and Non-Adiabatic Couplings." Molecules 28, no. 5 (2023): 2286. http://dx.doi.org/10.3390/molecules28052286.

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In this contribution, we report a computational study of the vibrational Resonance Raman (vRR) spectra of cytosine in water, on the grounds of potential energy surfaces (PES) computed by time-dependent density functional theory (TD-DFT) and CAM-B3LYP and PBE0 functionals. Cytosine is interesting because it is characterized by several close-lying and coupled electronic states, challenging the approach commonly used to compute the vRR for systems where the excitation frequency is in quasi-resonance with a single state. We adopt two recently developed time-dependent approaches, based either on qu
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26

Schwilk, Max, Pál D. Mezei, Diana N. Tahchieva, and O. Anatole von Lilienfeld. "Non-covalent interactions between molecular dimers (S66) in electric fields." Electronic Structure 4, no. 1 (2022): 014005. http://dx.doi.org/10.1088/2516-1075/ac4eeb.

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Abstract Fine tuning and microscopic control of van der Waals interactions through oriented external electric fields (OEEFs) mandates an accurate and systematic understanding of intermolecular response properties. Having taken exploratory steps into this direction, we present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level of theory. For field strengths up to ≈5 GV m−1 the interaction induced electric response beyond second order is found to be insignificant. Large interactio
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27

Kondo, Toru, Jesse B. Gordon, Alberta Pinnola, Luca Dall’Osto, Roberto Bassi, and Gabriela S. Schlau-Cohen. "Microsecond and millisecond dynamics in the photosynthetic protein LHCSR1 observed by single-molecule correlation spectroscopy." Proceedings of the National Academy of Sciences 116, no. 23 (2019): 11247–52. http://dx.doi.org/10.1073/pnas.1821207116.

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Biological systems are subjected to continuous environmental fluctuations, and therefore, flexibility in the structure and function of their protein building blocks is essential for survival. Protein dynamics are often local conformational changes, which allows multiple dynamical processes to occur simultaneously and rapidly in individual proteins. Experiments often average over these dynamics and their multiplicity, preventing identification of the molecular origin and impact on biological function. Green plants survive under high light by quenching excess energy, and Light-Harvesting Complex
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28

Ganguly, S., and V. Gopalakrishnan. "3D QSAR Studies of DAMNI Analogs as Possible Non-nucleoside Reverse Transcriptase Inhibitors." E-Journal of Chemistry 5, s2 (2008): 1103–13. http://dx.doi.org/10.1155/2008/712930.

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The non-nucleoside inhibitors ofHIV-1-reverse transcriptase (NNRTIs) are an important class of drugs employed in antiviral therapy. Recently, a novel family ofNNRTIs commonly referred to as 1-[2-diarylmethoxy] ethyl) 2-methyl-5-nitroimidazoles (DAMNI) derivatives have been discovered. The 3D-QSARstudies onDAMNIderivatives asNNRTIs was performed by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods to determine the factors required for the activity of these compounds. The global minimum energy conformer of the template molecule 15
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29

Choi, Min Kyu, and Ki Chul Kim. "Strategic Development of Dielectric Strength Prediction Protocol for Perfluorocarbon and Nonperfluorocarbon Compounds." Applied Sciences 13, no. 7 (2023): 4318. http://dx.doi.org/10.3390/app13074318.

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Predicting the dielectric strengths of organic compounds is critical for identifying potential insulating gases. However, experimental evaluation techniques are time-consuming, and current computational protocols are limited in scope. In this study, to develop a reliable prediction protocol for the dielectric strengths of a broad array of perfluorocarbon (PFC) and non-PFC compounds, systematic linear regression is combined with computational calculations of relevant core factors. The designed equation-based protocol is demonstrated to have four core factors, including two high-correlation fact
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30

Green, Alex, Tony Wong, Rémy Indebetouw, et al. "The Size–Linewidth Relation and Signatures of Feedback from Quiescent to Active Star Forming Regions in the LMC." Astrophysical Journal 966, no. 1 (2024): 51. http://dx.doi.org/10.3847/1538-4357/ad31a4.

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Abstract To investigate the effects of stellar feedback on the gravitational state of giant molecular clouds (GMCs), we study 12CO and 13CO Atacama Large Millimeter/submillimeter Array maps of nine GMCs distributed throughout the Large Magellanic Cloud (LMC), the nearest star-forming galaxy to our own. We perform noise and resolution matching on the sample, working at a common resolution of 3.″5 (0.85 pc at the LMC distance of 50 kpc), and we use the Spectral Clustering for Molecular Emission Segmentation clustering algorithm to identify discrete substructure, or “clumps.” We supplement these
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31

Chachiyo, Teepanis, and Hathaithip Chachiyo. "Simple and Accurate Exchange Energy for Density Functional Theory." Molecules 25, no. 15 (2020): 3485. http://dx.doi.org/10.3390/molecules25153485.

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A non-empirical exchange functional based on an interpolation between two limits of electron density, slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman from 1984 which considered the response of a free-electron gas to an external periodic potential, but further assume that the perturbing potential also induces Bragg diffraction of the Fermi electrons. The interpolation function is motivated by the exact exchange functional of a hydrogen atom. Combined with our recently proposed correlation functional, tests on 56 small molecule
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Ignatenko, A. V., E. L. Ponomarenko, A. S. Kvasikova, and T. A. Kulakli. "ON DETERMINATION OF RADIATIVE TRANSITIONS PROBABILITIES IN RELATIVISTIC THEORY OF DIATOMIC MOLECULES: NEW SCHEME." Photoelectronics, no. 24 (December 1, 2015): 116–21. http://dx.doi.org/10.18524/0235-2435.2015.24.158163.

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On the basis of new gauge-invariant scheme in the relativistic energy approach combined with the multibody perturbation theory for diatomic molecules it is formulated a new theoretical scheme for calculating the probabilities of radiative transitions of molecules. It is analysed the possible way to take into account for the inter-electron correlation and correspondingly the non-gauge-invariant contributions in relativistic molecular theory.
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Ionescu, Daniela, and Maria Kovaci. "Prediction of the Specific Energy of Supercapacitors with Polymeric Materials Using Advanced Molecular Dynamics Simulations." Polymers 16, no. 23 (2024): 3404. https://doi.org/10.3390/polym16233404.

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Supercapacitor/pseudocapacitor structures with electrodes and electrolytes based on conductive polymers, but not only, have been analyzed using advanced molecular dynamics simulation techniques. Results indicated in the literature were used to confirm the results obtained for the specific capacitance and energetic performances of the systems. New material classes like Polymer-MXene electrodes ((PANI)/Ti3C2, PFDs/Ti3C2Tx) present increased capacitance in comparison with simple polymeric composites (PETC or PTh). Combinations of polymers and metallic oxide, like PANI/V2O5, present high capacitan
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34

Brünger, A. T. "Extension of molecular replacement: a new search strategy based on Patterson correlation refinement." Acta Crystallographica Section A Foundations of Crystallography 46, no. 1 (1990): 46–57. http://dx.doi.org/10.1107/s0108767389009633.

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A new search strategy is presented to obtain initial phases for single-crystal diffraction data by molecular replacement. It consists of carrying out 'Patterson refinements' of a large number of the highest peaks of a rotation function. The target function for Patterson refinement is proportional to the negative correlation coefficient between the squared amplitudes of the observed and the calculated normalized structure factors. If the root-mean-square difference between the search model and the crystal structure is within the radius of convergence of the minimization procedure employed, the
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35

Fernández, Julio A. "The formation and dynamical survival of the comet cloud." International Astronomical Union Colloquium 83 (1985): 45–70. http://dx.doi.org/10.1017/s0252921100083792.

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AbstractThe theory of a huge reservoir of comets (the “comet cloud”) extending to almost interstellar distances is analyzed, paying special attention to its dynamical stability, formation process and orbital properties of the incoming cloud comets. The perturbing influence of passing stars and giant molecular clouds is considered. Giant molecular clouds may be an important perturbing element of the comet cloud, although they do not seem to change drastically former studies including only stellar perturbations. The more tightly bound inner portions of the comet cloud, say within 104 AU, would h
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36

Arbia, Ayoub, Rachid Ahfir, Redouane Elhajjam, Lamiae Talha, and Mohammed Filali. "A study of the structure and thermodynamics of non-ionic microemulsion droplets: Integral equation methods (IEs) and molecular dynamics simulation (MD)." E3S Web of Conferences 469 (2023): 00048. http://dx.doi.org/10.1051/e3sconf/202346900048.

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This paper aims to explore the structural and thermodynamic properties of a bare neutral oil/water microemulsions (MEs), TX100 by using a combination of molecular dynamics simulations (MD) and Ornstein-Zernike integral equations (IEs) with the hypernetted chain closure relation (HNC), at different volume fractions ϕ (1.4%, 2.8%, 5%, 6.98%, 10%). The employed effective pair potential is a combination of a hard sphere, the van der Waals and a Yukawa type potential. Structural properties were studied by examining the radial distribution function (RDF), g(r), as a function of ϕ; increasing ϕ enhan
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37

BYKHOVSKI, ALEXEI, TATIANA GLOBUS, TATYANA KHROMOVA, BORIS GELMONT, and DWIGHT WOOLARD. "AN ANALYSIS OF THE THZ FREQUENCY SIGNATURES IN THE CELLULAR COMPONENTS OF BIOLOGICAL AGENTS." International Journal of High Speed Electronics and Systems 17, no. 02 (2007): 225–37. http://dx.doi.org/10.1142/s012915640700445x.

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The development of an effective biological (bio) agent detection capability based upon terahertz (THz) frequency absorption spectra will require insight into how the constituent cellular components contribute to the overall THz signature. In this work, the specific contribution of ribonucleic acid (RNA) to THz spectra is analyzed in detail. Previously, it has only been possible to simulate partial fragments of the RNA (or DNA) structures due to the excessive computational demands. For the first time, the molecular structure of the entire transfer RNA (tRNA) molecule of E. coli was simulated an
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38

Ji, Su-jun, Zhi-ling Ding, Hang Yin, Dao-yuan Zheng, and Jin-feng Zhao. "Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2." Chinese Journal of Chemical Physics 35, no. 2 (2022): 322–30. http://dx.doi.org/10.1063/1674-0068/cjcp2110182.

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The interactions of complexes of XeOF2 and XeO3 with a series of different hybridization N-containing donors are studied by means of DFT and MP2 calculations. The aerogen bonding interaction energies range from 6.5 kcal/mol to 19.9 kcal/mol between XeO3 or XeOF2 and typical N-containing donors. The sequence of interaction for N-containing hybridization is sp3>sp2>sp, and XeO3 is higher than XeOF2. For some donors of sp2 and sp3 hybridization, the steric effect plays a minor role in the interaction with the evidence of reduced density gradient plots. The dominant stable part is the electr
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39

Zainuri, Dian Alwani, Ibrahim Abdul Razak, and Suhana Arshad. "Molecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one." Acta Crystallographica Section E Crystallographic Communications 74, no. 8 (2018): 1087–92. http://dx.doi.org/10.1107/s205698901800974x.

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The title compounds, C24H18O2 and C24H17FO2, were synthesized using the Claisen–Schmidt condensation method and characterized by UV–Vis spectroscopy. Weak intermolecular C—H...O, C—H...π and π–π hydrogen-bonding interactions help to stabilize the crystal structures of both compounds. The geometrical parameters obtained from the molecular structure were optimized using density functional theory (DFT) calculations at the B3LYP/6–311++G(d,p) level, showing a good correlation with the experimental results. The small HOMO–LUMO energy gaps of 3.11 and 3.07 eV enhances the non-linear responses of the
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40

Kumar, Kavita, Yu-Ping Ku, Angus Pedersen, et al. "(Invited) Non-PGM Catalysts for Electrochemical Energy Storage and Conversion." ECS Meeting Abstracts MA2024-02, no. 41 (2024): 2685. https://doi.org/10.1149/ma2024-02412685mtgabs.

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Energy storage and conversion occur through the manipulation of molecular bonds, catalyzed at electrified interfaces between an ion conductor and an electrocatalyst material within electrochemical reactors like hydrogen fuel cells or water electrolysers. Nanostructured electrode materials are essential for minimizing energy losses and maximizing atom efficiency in these reactions. They provide significant advantages in atomic dispersion, leading to enhanced energy efficiency and performance benefits. The rapid and efficient development of new nanostructured catalysts requires in-depth knowledg
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41

Zhou, Mengran, Shuai Shao, Xu Wang, Ziwei Zhu, and Feng Hu. "Deep Learning-Based Non-Intrusive Commercial Load Monitoring." Sensors 22, no. 14 (2022): 5250. http://dx.doi.org/10.3390/s22145250.

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Commercial load is an essential demand-side resource. Monitoring commercial loads helps not only commercial customers understand their energy usage to improve energy efficiency but also helps electric utilities develop demand-side management strategies to ensure stable operation of the power system. However, existing non-intrusive methods cannot monitor multiple commercial loads simultaneously and do not consider the high correlation and severe imbalance among commercial loads. Therefore, this paper proposes a deep learning-based non-intrusive commercial load monitoring method to solve these p
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42

Zeb, Amir, Chanin Park, Minky Son, et al. "Investigation of non-hydroxamate scaffolds against HDAC6 inhibition: A pharmacophore modeling, molecular docking, and molecular dynamics simulation approach." Journal of Bioinformatics and Computational Biology 16, no. 03 (2018): 1840015. http://dx.doi.org/10.1142/s0219720018400152.

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Proteins deacetylation by Histone deacetylase 6 (HDAC6) has been shown in various human chronic diseases like neurodegenerative diseases and cancer, and hence is an important therapeutic target. Since, the existing inhibitors have hydroxamate group, and are not HDAC6-selective, therefore, this study has designed to investigate non-hydroxamate HDAC6 inhibitors. Ligand-based pharmacophore was generated from 26 training set compounds of HDAC6 inhibitors. The statistical parameters of pharmacophore (Hypo1) included lowest total cost of 115.63, highest cost difference of 135.00, lowest RMSD of 0.70
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43

BLASCHKE, D., G. BURAU, YU L. KALINOVSKY, P. MARIS, and P. C. TANDY. "FINITE T MESON CORRELATIONS AND QUARK DECONFINEMENT." International Journal of Modern Physics A 16, no. 12 (2001): 2267–91. http://dx.doi.org/10.1142/s0217751x01003457.

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The finite temperature spatial [Formula: see text] correlation modes in the π and ρ channels are studied with the rainbow-ladder truncated quark Dyson–Schwinger equation and Bethe–Salpeter equation in the Matsubara formalism. To retain the finite range of the effective interaction while facilitating summation over fermion Matsubara modes necessary to ensure continuity at T=0, a separable kernel is used. The model is fixed by T=0 properties and it implements dynamical chiral symmetry breaking and quark confinement. Transition temperatures for deconfinement (Td) and chiral restoration (Tc) are i
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44

GRIPAIOS, B. M. "GLUON CORRELATORS IN THE KOGAN–KOVNER MODEL." International Journal of Modern Physics A 18, no. 01 (2003): 85–95. http://dx.doi.org/10.1142/s0217751x0301228x.

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The Lorentz-invariant gluon correlation functions <F2(x) F2(x′)> and [Formula: see text], corresponding to scalar and pseudoscalar glueballs, are calculated for Kogan's and Kovner's variational ansatz for the pure SU (N) Yang–Mills wave functional. One expects only one dynamical mass scale should be present in QCD; the ansatz generates the expected scale for both glueballs, as well as an additional scale for the scalar glueball coming from the correlator of the color electric field. The additional mass scale must therefore vanish, or be close to the expected one. This is shown to constra
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45

Pazur, Richard J., D. F. R. Gilson, Pierre D. Harvey та Ian S. Butler. "Proton spin-lattice relaxation time studies and atom–atom non-bonded potential calculations on ferrocenecarbaldehyde (η5-C5H5)Fe(η5-C5H4CHO)". Canadian Journal of Chemistry 65, № 8 (1987): 1940–44. http://dx.doi.org/10.1139/v87-324.

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The barriers to molecular rotations in the low temperature crystal phase of ferrocenecarbaldehyde, (η5-C5H5)Fe(η5-C5H4CHO), have been measured using proton spin-lattice relaxation methods and assigned to different motions, based on the results of non-bonded atom–atom potential calculations. The principal relaxation is interpreted in terms of a Cole–Davidson distribution of correlation times, and assigned to rotation of the unsubstituted ring, with an activation energy of 15.3 kJ mol−1. Other relaxation processes, observed via T1D measurements, include rotation of the aldehyde group and oscilla
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46

Yang, C., A. Omont, A. Beelen, et al. "Molecular gas in the Herschel-selected strongly lensed submillimeter galaxies at z ~ 2–4 as probed by multi-J CO lines." Astronomy & Astrophysics 608 (December 2017): A144. http://dx.doi.org/10.1051/0004-6361/201731391.

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We present the IRAM-30 m observations of multiple-J CO (Jup mostly from 3 up to 8) and [C I](3P2 → 3P1) ([C I](2–1) hereafter) line emission in a sample of redshift ~2–4 submillimeter galaxies (SMGs). These SMGs are selected among the brightest-lensed galaxies discovered in the Herschel-Astrophysical Terahertz Large Area Survey (H-ATLAS). Forty-seven CO lines and 7 [C I](2–1) lines have been detected in 15 lensed SMGs. A non-negligible effect of differential lensing is found for the CO emission lines, which could have caused significant underestimations of the linewidths, and hence of the dyna
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47

Lykah, Victor, and Evgen Syrkin. "Phase transitions in the adsorbed molecular chains." Open Physics 3, no. 1 (2005). http://dx.doi.org/10.2478/bf02476506.

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AbstractRotational excitations of molecular adsorbed layers are studied theoretically. Nonlinear dynamical equations are obtained with accounting of quadrupolar interactions between molecules and freezing of translational degrees of freedom. The equilibrium positions of the molecules are found to be experimentally observed structures with alternating rotational ordering of planar rotors along the direction to the nearest neighbor (for linear or square structures) under low temperature. Dynamical analysis gives an integral of motion (energy) of the chain that in the long-wave limit leads conseq
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48

Thakur, Joydeep, Needia Sharma, Provash Mali та Amitabha Mukhopadhyay. "Dynamical fluctuations of charged hadron multiplicity ratios and transverse momentum correlation at the STAR-BES (phase I) energies using transport models". Physica Scripta, 14 липня 2025. https://doi.org/10.1088/1402-4896/adefa0.

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Abstract We study the event-by-event dynamical fluctuation of charged hadron
multiplicity ratios in 197 Au+ 197 Au interaction at energies used in phase I of the STAR
beam energy scan program. We use the ultra-relativistic quantum molecular dynamics
(UrQMD) and the a multiphase transport (AMPT) model to generate minimum-bias
samples of 197 Au+ 197 Au collision events. We also study the transverse momentum
correlation of charged hadrons in the framework of these two models. Wherever
possible, our simulated results are compared with those obtained
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49

Xu, Lu T., and Thom H. Dunning. "Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B-F)." Journal of Chemical Physics, June 13, 2022. http://dx.doi.org/10.1063/5.0093414.

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Dynamical electron correlation has a major impact on the computed values of molecular properties and the energetics of molecular processes. The present study focused on the effect of dynamical electron correlation on the spectroscopic constants, ( Re , ωe , De ) and potential energy curves, Δ E( R), of the covalently-bound AH and AF molecules, A = B-F. The changes in the spectroscopic constants, (Δ Re , Δωe , Δ De ) caused by dynamical correlation are erratic and, at times, even surprising. These changes could be understood based on the dependence of the dynamical electron correlation energies
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50

Šulka, Martin, Katarína Šulková, and Matúš Dubecký. "Unveiling hidden dynamic correlations in CASSCF correlation energies by Hartree–Fock nodes." Journal of Chemical Physics 161, no. 11 (2024). http://dx.doi.org/10.1063/5.0223733.

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We have recently introduced an original method for sharply partitioning the correlation energy into dynamic and non-dynamic contributions. This method is based on the node of the Hartree–Fock (HF) Slater determinant and the stochastic projector fixed-node diffusion Monte Carlo (FNDMC) method [Šulka et al., J. Chem. Theory Comput. 19, 8147 (2023)]. This approach addresses the challenge of dissecting correlation energy in quantum chemistry. Here, we present the first application of this technique to explore CASSCF correlation energy contributions in selected molecular systems such as BH, FH, F2,
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