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Статті в журналах з теми "ENERGY MOLECULES"

Автор: Grafiati

Опубліковано: 11 вересня 2023

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1

Willich, Marcel M., Lucas Wegener, Johannes Vornweg, et al. "A new ultrafast energy funneling material harvests three times more diffusive solar energy for GaInP photovoltaics." Proceedings of the National Academy of Sciences 117, no. 52 (2020): 32929–38. http://dx.doi.org/10.1073/pnas.2019198117.

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There is no theoretical limit in using molecular networks to harvest diffusive sun photons on large areas and funnel them onto much smaller areas of highly efficient but also precious energy-converting materials. The most effective concept reported so far is based on a pool of randomly oriented, light-harvesting donor molecules that funnel all excitation quanta by ultrafast energy transfer to individual light-redirecting acceptor molecules oriented parallel to the energy converters. However, the best practical light-harvesting system could only be discovered by empirical screening of molecules

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2

Yu, Chang Feng. "A Novel High Precision Analytic Potential Function for Diatomic Molecules." Key Engineering Materials 645-646 (May 2015): 313–18. http://dx.doi.org/10.4028/www.scientific.net/kem.645-646.313.

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A new analytical potential energy functions is presented, the potential energy function is examined by 13 examples of different diatomic molecules or ions——homonuclear ground-state for neutral diatomic molecules, heternuclear ground-state for charged diatomic molecular ion, heternuclear excitation-state neutral diatomic molecules ,heternuclear excited-state for charged diatomic molecular ion, homonuclear excited-state for neutral diatomic molecule , homonuclear excited-state for charged diatomic moleculeetc.. as a consequence, the theoretical values of the vibrational energy level of molecules

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3

Borodin, Dmitriy, Igor Rahinov, Pranav R. Shirhatti, et al. "Following the microscopic pathway to adsorption through chemisorption and physisorption wells." Science 369, no. 6510 (2020): 1461–65. http://dx.doi.org/10.1126/science.abc9581.

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Adsorption involves molecules colliding at the surface of a solid and losing their incidence energy by traversing a dynamical pathway to equilibrium. The interactions responsible for energy loss generally include both chemical bond formation (chemisorption) and nonbonding interactions (physisorption). In this work, we present experiments that revealed a quantitative energy landscape and the microscopic pathways underlying a molecule’s equilibration with a surface in a prototypical system: CO adsorption on Au(111). Although the minimum energy state was physisorbed, initial capture of the gas-ph

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4

MATSUI, A. H., M. TAKESHIMA, K. MIZUNO, and T. AOKI-MATSUMOTO. "PHOTOPHYSICAL OVERVIEW OF EXCITATION ENERGY TRANSFER IN ORGANIC MOLECULAR ASSEMBLIES — A ROUTE TO STUDY BIO-MOLECULAR ARRAYS —." International Journal of Modern Physics B 15, no. 28n30 (2001): 3857–60. http://dx.doi.org/10.1142/s0217979201008846.

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Excitonic processes in organic molecular crystals are discussed in terms of two parameters, the crystal size and the constituent molecule size. From the luminescence and absorption spectra of a series of aromatic molecular crystals we find a systematic change in exciton energy transport as functions of the size of crystal and its constituent molecule size. Characteristic features of bulk crystals and microcrystallites are as follows. (1) In bulk crystals exciton energy transport depends on the constituent molecule size. When molecules are small, the exciton energy transport occurs by free exci

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5

Mehboob, Muhammad Yasir, Muhammad Usman Khan, Riaz Hussain, Rafia Fatima, Zobia Irshad, and Muhammad Adnan. "Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells." Journal of Theoretical and Computational Chemistry 19, no. 08 (2020): 2050034. http://dx.doi.org/10.1142/s0219633620500340.

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Herein, we have designed four small molecular donors (SMDs) with Donor–Acceptor–Acceptor (D–Á–A) backbone having different acceptor units for highly efficient organic solar cells (OSCs). The specific molecular modeling has been made by replacing the additional acceptor unit (A) of recently synthesized TPA-DAA-MDN molecule (R) by employing different highly efficient acceptor units in order to improve the photovoltaic performances of the molecules. A theoretical approach (DFT and TD-DFT) has been applied to investigate the photophysical, opto-electronic and photovoltaic parameters of the designe

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6

Mishra, Mirtunjai, Narinder Kumar, Khem Thapa, et al. "Physical, chemical, optical and insulating properties of alkyl benzoic acid derivatives liquid crystal due to extension alkyl chain (CNH2N+1) length: A DFT study." Kragujevac Journal of Science, no. 45 (2023): 21–28. http://dx.doi.org/10.5937/kgjsci2345021m.

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The aim of this paper was to analyze the structure, vibrations and to do global analyses of molecules of p-n-alkyl benzoic acid (nBAC). The energy, IR, and Homo-Lumo optimised parameters were calculated using a density functional method. The global reactivity descriptors of molecules, including electro-negativity, electron affinity, ionisation potential, global softness, chemical potential, and energy gaps is further shown by band gap value drops. It offers important details on the stability of nBAC molecules (n=4,5,6,7,8,9). It has been demonstrated that the molecular series displays the ener

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7

Sivanathan, M., and B. Karthikeyan. "Computational Studies of Self Assembled 3,5 Bis(Tri Fluoro Methyl) Benzyl Amine Phenyl Alanine Nano Tubes." Materials Science Forum 1070 (October 13, 2022): 105–13. http://dx.doi.org/10.4028/p-ftw4x6.

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Анотація:

In this work 3,5 Bis(Tri fluro methyl)Benzyl amine phenyl alanine a monmer molecule is DFT theoretically optimized to get the structural insight of the molecule. Band gap energy, Mullikan atomic charges, DOS spectral analysis, HOMO - LUMO, Electrostatic surface potential , molecular electrostatic potential and theoretical Raman spectral analysis is computed and compared with the experimental data .Since this molecule shows self assembly similar to peptide molecules it is quite interesting to analyze its structure based on theory and experimental the results suggests the H –boding interactions

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8

Jungclas, Hartmut, Viacheslav V. Komarov, Anna M. Popova, and Lothar Schmidt. "Pyrene Fluorescence in Nanoaggregates Irradiated by IR Photons." Zeitschrift für Naturforschung A 69, no. 12 (2014): 629–34. http://dx.doi.org/10.5560/zna.2014-0069.

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AbstractPyrene fluorescence of a molecular donor-acceptor nanoaggregate induced by infrared (IR) radiation with λ =16 - 18 μm considered.We assume that this nanoaggregate consists of two molecules, exchanging energy by dipole-dipole interaction. The energy acceptor is an aromatic molecule. The other molecule, the energy donor, is assumed to contain a substructure CnH2n which serves as antenna for IR radiation. The antenna can accumulate collective vibrational excitations and transmit them to the acceptor molecule. Acceptor fluorescence is possible if the amount of transmitted energy is equal t

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9

Gajdoš, Ján, and Tomáš Bleha. "Stability of molecular aggregates of hydrocarbons with all-trans chains and translation of the molecules." Collection of Czechoslovak Chemical Communications 50, no. 7 (1985): 1553–64. http://dx.doi.org/10.1135/cccc19851553.

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Potential energy has been calculated for molecular aggregates formed of all-trans extended hexanes with various arrangements of the central molecule surrounded by the first coordination sphere. Differences in stabilities of the aggregates are connected with biaxial character of asymmetry of the interaction energy of extended paraffins. When investigating the multiparameter interaction potential of the partially ordered systems of hydrocarbon chains, the first step consisted in determination of the energy barriers to longitudinal shifts of the central molecules at various distances of the surro

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10

Lu, Peifen, Junping Wang, Hui Li, et al. "High-order above-threshold dissociation of molecules." Proceedings of the National Academy of Sciences 115, no. 9 (2018): 2049–53. http://dx.doi.org/10.1073/pnas.1719481115.

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Electrons bound to atoms or molecules can simultaneously absorb multiple photons via the above-threshold ionization featured with discrete peaks in the photoelectron spectrum on account of the quantized nature of the light energy. Analogously, the above-threshold dissociation of molecules has been proposed to address the multiple-photon energy deposition in the nuclei of molecules. In this case, nuclear energy spectra consisting of photon-energy spaced peaks exceeding the binding energy of the molecular bond are predicted. Although the observation of such phenomena is difficult, this scenario

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11

Siegmann, B., U. Werner, and H. O. Lutz. "Multiple Ionisation and Fragmentation of Molecules." Australian Journal of Physics 52, no. 3 (1999): 545. http://dx.doi.org/10.1071/ph98089.

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The multiple ionisation and dissociation of molecules, e.g. H2, N2, H2O, CH4 and C60, by fast ions was studied using a position- and time-sensitive multi-particle detector. The data obtained allow a clear separation of various reaction channels. Of special interest are the ‘Coulomb explosion’ processes like N2 → Nq+ +Nn+ or H2O → H+ + H+ +On+. For these reactions the coincident measurement of the momenta of correlated fragment ion yields a kinematically complete image of the molecular break-up process, and the fragmentation energy as well as angular correlations can be derived for each individ

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12

Liu, Qing Zhi, Deng Feng Yang, Ya Juan Yue, Zhen Bo Geng, and Yang Dong Hu. "Molecular Simulation of Solution Process of Organic Molecules in Polyethylene Membranes." Advanced Materials Research 781-784 (September 2013): 452–57. http://dx.doi.org/10.4028/www.scientific.net/amr.781-784.452.

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The dissolution process of benzene, toluene and ethylbenzene in amorphous polyethylene (PE) membrane was studied in this paper, and the solubility coefficients of the above organic molecules were analyzed and calculated by molecular dynamics simulation. The results showed: the solubility coefficient decreased with increasing molecular weights of organic molecules in the same temperature, and it also decreased with increasing temperature for the same organic molecule. Distribution of density field and energy field for organic molecules in PE were obtained. From the density distribution, the con

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13

Takatsuka, Kazuo. "Quantum Chaos in the Dynamics of Molecules." Entropy 25, no. 1 (2022): 63. http://dx.doi.org/10.3390/e25010063.

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Анотація:

Quantum chaos is reviewed from the viewpoint of “what is molecule?”, particularly placing emphasis on their dynamics. Molecules are composed of heavy nuclei and light electrons, and thereby the very basic molecular theory due to Born and Oppenheimer gives a view that quantum electronic states provide potential functions working on nuclei, which in turn are often treated classically or semiclassically. Therefore, the classic study of chaos in molecular science began with those nuclear dynamics particularly about the vibrational energy randomization within a molecule. Statistical laws in probabi

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14

Chia, Tze Shyang, and Ching Kheng Quah. "Temperature-induced phase transition of isonicotinamide-malonic acid (2/1) and supramolecular construct analysis of isonicotinamide structures." Zeitschrift für Kristallographie - Crystalline Materials 233, no. 8 (2018): 539–54. http://dx.doi.org/10.1515/zkri-2017-2109.

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Abstract The isonicotinamide-malonic acid (2/1) co-crystal salt (2IN·C3) exhibits a first-order displacive structural phase transition from low-temperature triclinic P1̅ crystal structure to high-temperature monoclinic C2/c crystal structure and vice versa at the transition temperatures of 298 (1) and 295 (1) K, respectively, as determined by variable-temperature SCXRD analysis and DSC measurements. The asymmetric unit of 2IN·C3 comprises three malonic acid molecules and six isonicotinamide molecules at the low-temperature phase, and this is reduced to a half-molecule of malonic acid and an is

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15

Du, Xiao Ming, Yong Huang, and Er Dong Wu. "Hydrogen - Hydrogen Adsorption Interaction Energy in Zeolites." Advanced Materials Research 187 (February 2011): 797–802. http://dx.doi.org/10.4028/www.scientific.net/amr.187.797.

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A general model based on Ono-Kondo lattice theory for hydrogen adsorption, nearest neighbor interaction energy among adsorbate molecules were derived according to thermodynamic principle. A linear form of the above general model was applied to determine the interaction energies among hydrogen molecules inside adsorption layer from the previous experimental data of hydrogen adsorption on A- and X-type zeolites. The results show that the energies of hydrogen-hydrogen interactions inside the adsorption layer are negative values, indicating that the attractions among the adsorbed hydrogen molecule

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16

Day, Graeme. "Insight from energy surfaces: structure prediction by lattice energy exploration." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C28. http://dx.doi.org/10.1107/s2053273314099719.

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A long-standing challenge for the application of computational chemistry in the field of crystallography is the prediction of crystal packing, given no more than the chemical bonding of the molecules being crystallised. Recent years have seen significant progress towards reliable crystal structure prediction methods, even for traditionally challenging systems involving flexible molecules and multi-component solids [1]. These methods are based on global searches of the lattice energy surface: a search is performed to locate all possible packing arrangements, and these structures are ranked by t

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17

Ans, Muhammad, Ahtsham Ayub, Norah Alwadai, et al. "Simultaneously enhanced efficiency of eco-friendly structural characterization of the dithienocyclopentacarbazole donor based acceptors with narrow bandgap for high-performance organic solar cells." Journal of Physics D: Applied Physics 55, no. 23 (2022): 235501. http://dx.doi.org/10.1088/1361-6463/ac53c8.

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Abstract In the present age, researchers are trying to overcome the energy crisis and the global demand for energy by developing organic solar cells (OSCs) of higher efficacy. Herein, we have developed five new acceptor molecules with a dithienocyclopentacarbazole donor unit flanked with different electron-withdrawing end-capped acceptor units, named Z1 ((Z)-2-(2-ethylidene-5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile), Z2 ((Z)-1-(dicyanomethylene)-2-ethylidene-3-oxo-2,3-dihydro-1H-indene-5,6-dicarbonitrile), Z3 ((Z)-2-(5-ethylidene-4-oxo-4,5-dihydro-6H-cyclopenta[b]thiophen

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18

Jumabaev, А., H. Hushvaktov, A. Absanov, A. Norkulov, and B. Iltizarov. "Study of diacetyl-water clusters using Raman scattering and theoretical calculations." «Узбекский физический журнал» 24, no. 2 (2022): 110–18. http://dx.doi.org/10.52304/.v24i2.329.

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In this work, the intermolecular interactions of diacetyl and water molecules were studied using the vibration spectrum. The Raman scattering spectra obtained in the range of 500– 2000 cm−1 were analyzed and compared with the results of calculations. For the first time аlso, the charge density distribution and 3D potential energy graphs are examined using simulations for diacetyl molecules. With the increase in the number of molecules at the formation of molecular clusters with the water molecule, the saturation of the intermolecular interaction energy corresponding to a single Н-bond is obser

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19

OCHOA, JUAN G. DIAZ. "A MODEL FOR SOLVENT MEDIATED INTERACTIONS BETWEEN MOLECULES AND SURFACES." International Journal of Modern Physics C 20, no. 05 (2009): 747–59. http://dx.doi.org/10.1142/s0129183109013960.

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This work introduces a novel coarse-grained model representing the dynamics of polar molecules that adsorb on a substrate in the presence of a solvent. The motivation of the model is to avoid the explicit representation of the solvent. Instead, the solvent-mediated interaction is indirectly represented using a fluctuating energy landscape. The dynamics, on which this model is based, are similar to the dynamics in game theory. In particular, the strategy of an agent in a game is similar to the modification of the free energy barrier between the molecule and the substrate induced by other compan

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20

Ganda-Kesuma, F. S., K. J. Miller, D. Rubenstein, M. J. Bean, and J. H. Hellman. "Molecule building, energy optimization and graphics representations of molecules." Journal of Molecular Graphics 9, no. 1 (1991): 47. http://dx.doi.org/10.1016/0263-7855(91)80050-a.

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21

Kretić, Danijela S., Vesna B. Medaković, and Dušan Ž. Veljković. "How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points." Crystals 12, no. 10 (2022): 1455. http://dx.doi.org/10.3390/cryst12101455.

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The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central areas of the molecular surface are a good indicator of the sensitivity of high-energy materials towards detonation. The molecular electrostatic potential is routinely calculated for molecules of explosives using both geometries extracted from crystal structures, and computationally optimized geometries. Here we calculated and compared values of posit

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22

Obayes, Hasan R., Ghadah H. Alwan, Ahmed A. Al-Amiery, Abdul Amir H. Kadhum, and Abu Bakar Mohamad. "Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene." Journal of Nanomaterials 2013 (2013): 1–8. http://dx.doi.org/10.1155/2013/451920.

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We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs with molecular dimensions of less than a nanometer. The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure. Cyclic polymerization of the three molecules can be used to prepare new buckyballs, and this process produces hydrogen molecules. The most symmetric buckyball is also the most stable based on the values of

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23

Putthikorn, Sasipim, Thien Tran-Duc, Ngamta Thamwattana, James M. Hill, and Duangkamon Baowan. "Interacting Ru(bpy) 3 2 + Dye Molecules and TiO2 Semiconductor in Dye-Sensitized Solar Cells." Mathematics 8, no. 5 (2020): 841. http://dx.doi.org/10.3390/math8050841.

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Solar energy is an alternative source of energy that can be used to replace fossil fuels. Various types of solar cells have been developed to harvest this seemingly endless supply of energy, leading to the construction of solar cell devices, such as dye-sensitized solar cells. An important factor that affects energy conversion efficiency of dye-sensitized solar cells is the distribution of dye molecules within the porous semiconductor (TiO 2 ). In this paper, we formulate a continuum model for the interaction between the dye molecule Tris(2,2 ′ -bipyridyl)ruthenium(II) (Ru(bpy) 3 2 + ) and tit

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24

Danielson, J. R., S. Ghosh, and C. M. Surko. "Influence of geometry on positron binding to molecules." Journal of Physics B: Atomic, Molecular and Optical Physics 54, no. 22 (2021): 225201. http://dx.doi.org/10.1088/1361-6455/ac3e78.

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Abstract Annihilation studies have established that positrons bind to most molecules. They also provide measurements of the positron-molecule binding energies, which are found to vary widely and depend upon molecular size and composition. Trends of binding energy with global parameters such as molecular polarizability and dipole moment have been discussed previously. In this paper, the dependence of binding energy on molecular geometry is investigated by studying resonant positron annihilation on selected pairs of isomers. It is found that molecular geometry can play a significant role in dete

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25

Rangel, E., L. F. Magana, L. E. Sansores, and G. J. Vázquez. "Generation of hydrogen peroxide on a pyridine-like nitrogen-nickel doped graphene surface." MRS Proceedings 1451 (2012): 69–74. http://dx.doi.org/10.1557/opl.2012.1335.

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ABSTRACTDensity functional theory and molecular dynamics were used to study the generation of hydrogen peroxide around a nickel atom anchored on a pyridine-like nitrogen-doped graphene (PNG) layer. First, we found that two hydrogen molecules are adsorbed around the nickel atom, with adsorption energy 0.95 eV/molecule. Then we studied the interaction of oxygen molecules with this system at atmospheric pressure and 300 K. It is found that two hydrogen peroxide molecules are formed. However, at 700 K, one hydrogen peroxide molecule, and one water molecule are desorbed. One oxygen atom stays bound

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26

MAITI, SANTANU K., and S. N. KARMAKAR. "QUANTUM TRANSPORT THROUGH HETEROCYCLIC MOLECULES." International Journal of Modern Physics B 23, no. 02 (2009): 177–87. http://dx.doi.org/10.1142/s021797920904970x.

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We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to describe the electron transport in these wires. It is observed that the transport properties are significantly influenced by (a) the heteroatoms in the heterocyclic molecules and (b) the molecule-to-electrodes coupling strength. Conductance (g) shows sharp resonance peaks associated with the molecular energy levels in the limit of weak molecular coupling, while the

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27

Alshehri, Mansoor H. "Continuous Approximation for Interaction Energy Transfer of DNA through Lipid Bilayers." Discrete Dynamics in Nature and Society 2018 (November 1, 2018): 1–10. http://dx.doi.org/10.1155/2018/7017416.

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In this study the interaction energies for single-stranded DNA and double-stranded DNA molecules with a lipid bilayer are investigated. The 6-12 Lennard-Jones potential and continuous approximation are used to derive analytical expressions for these interaction energies. Assuming that there is a circular gap in the lipid bilayer, we determine the relationship of the molecular interaction energy, including the circular gap radius and the perpendicular distance of the single-stranded DNA and double-stranded DNA molecules from the gap. For both single-stranded and double-stranded DNA molecules, t

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28

ALTUN, Ali, and Guventurk UGURLU. "Investigation of Conformational Analysis of (m-Carbamoylphenyl) Boronic Acid Molecules by Theoretical Methods." Eurasia Proceedings of Science Technology Engineering and Mathematics 20 (December 21, 2022): 21–29. http://dx.doi.org/10.55549/epstem.1220256.

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In this study, the structural parameters, the electronic energy, the dipole moment (μ), the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), hyperpolarizability (β) and vibrational frequency of (3-Carbamoylphenyl) boronic acid were calculated at Density Functional Theory (DFT) with B3LYP (Becke 3 Parameter Lee-Yang-Parr) model using the 6-311+(2d,p) basis set in gas phase. Also, using the EHOMO and ELUMO energy values of the molecule, the energy gap (Eg = ELUMO -EHOMO), electronegativity (χ), chemical potential (Pi

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29

MOHAJERI, AFSHAN, and MOJTABA ALIPOUR. "INFORMATION ENERGY AS AN ELECTRON CORRELATION MEASURE IN ATOMIC AND MOLECULAR SYSTEMS." International Journal of Quantum Information 07, no. 04 (2009): 801–9. http://dx.doi.org/10.1142/s0219749909005365.

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The information energy is proposed as a possible measure for electron correlation energy in atoms and molecules. For neutral atoms and their cations, we proposed an expression for correlation energy with explicit dependence on the information energy and atomic number. The obtained correlation energies have been used to compute the first ionization potentials of the ground state of the main group elements from hydrogen through krypton. It is shown that the information energy of a molecule can be well-estimated by use of the information energies of its constituent atoms. On the basis of the mole

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30

Ислам гызы Велиева, Лала, and Фарида Махир гызы Мамедова. "Spatial structure of the met callatostatin neuropeptide." NATURE AND SCIENCE 03, no. 01 (2021): 59–67. http://dx.doi.org/10.36719/2707-1146/06/59-67.

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In work by the method of molecular mechanics in approximation of atom-atom potential functions is studied the spatial structure and conformational properties of the molecules from allatostatin family, got the name of Met-callatostatin. The researches were based on minimizing of the energy of intramolecular interactions (non-bonded, electrostatic, torsion) in the vicinity of the internal rotation angles corresponding to all combinations of stable conformations of monopeptide residues forming a molecule. There determined ten energetically stable conformations of molecules, implemented under the

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31

Mörschel, Philipp, and Martin U. Schmidt. "Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry." Acta Crystallographica Section A Foundations and Advances 71, no. 1 (2015): 26–35. http://dx.doi.org/10.1107/s2053273314018907.

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A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12–15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM

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32

Francisco, E., A. Martín Pendás, and M. A. Blanco. "A Molecular Energy Decomposition Scheme for Atoms in Molecules." Journal of Chemical Theory and Computation 2, no. 1 (2005): 90–102. http://dx.doi.org/10.1021/ct0502209.

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33

Awad, Ibrahim E., and Raymond A. Poirier. "Atoms and bonds in molecules: Molecular radial energy densities." Computational and Theoretical Chemistry 1153 (April 2019): 44–53. http://dx.doi.org/10.1016/j.comptc.2019.03.002.

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34

Suzuki, Yoshi-Ichi. "Structure of molecular energy levels of homonuclear diatomic molecules." International Journal of Quantum Chemistry 72, no. 6 (1999): 597–604. http://dx.doi.org/10.1002/(sici)1097-461x(1999)72:6<597::aid-qua6>3.0.co;2-5.

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35

Zhang, Yong, Qiuyun Wang, Anmin Chen, and Xun Gao. "Effect of laser pulse energy on atomic lines and molecular bands in femtosecond LIBS of aluminum." Laser Physics 33, no. 7 (2023): 076003. http://dx.doi.org/10.1088/1555-6611/acd4ad.

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Abstract This study explored the characteristics of atomic and molecular emissions in Al plasmas generated by femtosecond lasers. The influence of laser pulse energy on Al atoms and AlO molecules time-integrated spectra was examined. As laser pulse energy increased, the intensity of Al atoms increased, while the emission of AlO molecules first increased and then remained unchanged. Secondly, the vibration temperature of AlO was determined and found to result in strong emission at a low temperature. Finally, the influence of laser pulse energy on the time-resolved spectra of Al atom and AlO mol

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36

Zou, Yan, Yue Wu, Hang Yang, Yingying Dong, Chaohua Cui, and Yongfang Li. "The effect of alkylthio side chains in oligothiophene-based donor materials for organic solar cells." Molecular Systems Design & Engineering 3, no. 1 (2018): 131–41. http://dx.doi.org/10.1039/c7me00075h.

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The engineering of alkylthio side chains in the molecular conjugated backbone of small molecules is in favor of achieving a linear molecular backbone conformation, slightly red-shifting the absorption spectrum, and down-shifting the HOMO energy level of the resulting molecule.

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37

Tyutyulkov, N., F. Dietz, and G. Olbrich. "On alternant molecules with identical energy spectra: Isospectral molecules." International Journal of Quantum Chemistry 62, no. 2 (1997): 167–69. http://dx.doi.org/10.1002/(sici)1097-461x(1997)62:2<167::aid-qua4>3.0.co;2-u.

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38

Abdul Rahman Rashid Hammood, Abdul Hakim shakkoor Mohammed, and Nadim Khalid Hassan. "STUDYING AND CALCULATION OF THE POTENTIAL ENERGY FOR TWO OF MOLECULES [TRIMETHYL GALLIUM AND TRIETHYL GALLIUM,] BY SEMI EMPIRICAL PROGRAMS." Tikrit Journal of Pure Science 22, no. 3 (2023): 146–55. http://dx.doi.org/10.25130/tjps.v22i3.724.

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In this research, the potential energy and vibration frequencies for two of an non-liner molecules [ (C3H9Ga) and (C6H15Ga)] have been studied and calculated by using the semi-empirical theoretical programs in method (MNDO/PM3) where the geometric space shape of two molecules has been calculated by using initial and final matrices that include bonds length, the angle between bonds, dihedral angles and the charge of each atom in the two molecules, which have been drawing a curved of potential energy per molecule where the drawing was adopted to change the length of the bond (Ga-C) in the each m

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39

Sunarmi, Nani. "SIMULASI PENYELESAIAN TINGKAT ENERGI SISTEM MOLEKUL DALAM PENGARUH POTENSIAL KRATZER DENGAN METODE PARAMETRIK NIKIFOROV-UVAROV." ORBITA: Jurnal Kajian, Inovasi dan Aplikasi Pendidikan Fisika 8, no. 2 (2022): 383. http://dx.doi.org/10.31764/orbita.v8i2.11452.

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ABSTRAKTelah dilakukan kajian terhadap potensial Kratzer pada sistem molekul dengan menggunakan metode Parametrik Nikiforov-Uvarov. Penelitian bermaksud mendapatkan persamaan tingkat energi sistem dalam pengaruh potensial Kratzer dan melakukan simulasi terhadap persamaan tingkat energi tersebut untuk molekul oksigen, iodin, karbon monoksida, nitrogen monoksida. Penyelesaian tingkat energi sistem diperoleh dengan memisahkan persamaan Schrodinger sistem partikel menjadi 3 bagian yakni radial, zenithal dan azimuthal. Penyelesaian tingkat energi diperoleh dengan meninjau persamaan Schrodinger sist

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40

Dejanova, B., S. Petrovska, J. Pluncevic Gligoroska, S. Mancevska, B. Spirkovska Vangelovska, and M. Nestorova Brazanska. "ENERGY REGULATION BY DIFFERENT MOLECULES." Research in Physical Education, Sport and Health 11, no. 1 (2022): 25–31. http://dx.doi.org/10.46733/pesh22111025d.

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41

Ho, Y. K. "Binding energy of positronium molecules." Physical Review A 33, no. 5 (1986): 3584–87. http://dx.doi.org/10.1103/physreva.33.3584.

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42

Maksimović, G., I. V. Puzynin, T. A. Strizh, and F. R. Vukajlović. "Energy levels of excitonic molecules." Physical Review B 38, no. 5 (1988): 3351–53. http://dx.doi.org/10.1103/physrevb.38.3351.

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43

Kaur, Sarvpreet, and C. G. Mahajan. "Dissociation energy of diatomic molecules." Pramana 50, no. 5 (1998): 397–403. http://dx.doi.org/10.1007/bf02847369.

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44

Wang, Zengyao, Hao Wu, Qingyun Wu, Yi-Ming Zhao та Lei Shen. "Magnetic ε-Phosphorene for Sensing Greenhouse Gas Molecules". Molecules 28, № 14 (2023): 5402. http://dx.doi.org/10.3390/molecules28145402.

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It is critical for gas sensors that sense greenhouse gas molecules to have both good sensitivity and selectivity for water molecules in the ambient environment. Here, we study the charge transfer, IV curves, and electric field tuning of vanadium-doped monolayer ϵ-phosphorene as a sensor for NO, NO2, and H2O gas molecules via first-principle and transport calculations. We find that the paramagnetic toxic molecules of NO and NO2 have a high adsorption energy on V-ϵ-phosphorene, which originates from a large amount of charge transfer driven by the hybridisation of the localised spin states of the

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45

Borodin, Vladislav, Mikhail Bubenchikov, Alexey Bubenchikov, Dmitriy Mamontov, Sergey Azheev, and Alexandr Azheev. "Study of the Unstable Rotational Dynamics of a Tor-Fullerene Molecular System." Crystals 13, no. 2 (2023): 181. http://dx.doi.org/10.3390/cryst13020181.

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This work is devoted to modeling the dynamics of large molecules. The key issue in modeling the dynamics of real molecular systems is to correctly represent the temperature of the system using the available theoretical tools. In most works on molecular dynamics, vibrations of atoms inside a molecule are modeled with enviable persistence, which has nothing to do with physical temperature. These vibrations represent the energy internal to the molecule. Therefore, it should not be present in problems in the dynamics of inert molecular systems. In this work, by means of classical mechanics, it is

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46

Tourleigh, Ye V., K. V. Shaitan, and N. K. Balabaev. "Diffusion of Molecules at the Interface of Water-Membrane Structures." Defect and Diffusion Forum 261-262 (January 2007): 109–26. http://dx.doi.org/10.4028/www.scientific.net/ddf.261-262.109.

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The distributions and transfer energies of several molecules and atomic groups between water and a structured hydrophobic phase were calculated by the molecular dynamics method. The coefficients of oxygen diffusion in a tetradecane membrane were estimated. The transfer energy of charged atomic groups was found to correlate with changes in the Born solvation energy. The contributions of atoms to the transfer energy of functional groups were shown to be non-additive. The steered dynamics method for estimating the kinetic parameters of the penetration of molecules through interphase boundaries wa

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47

Jose, Jeeno, Alon Zamir, and Tamar Stein. "Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium." Proceedings of the National Academy of Sciences 118, no. 19 (2021): e2101371118. http://dx.doi.org/10.1073/pnas.2101371118.

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Polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles are believed to be widespread in different areas of the interstellar medium. However, the astronomical detection of specific aromatic molecules is extremely challenging. As a result, only a few aromatic molecules have been identified, and very little is known about how they are formed in different areas of the interstellar medium. Recently, McGuire et al. [Science 359, 202–205 (2018)] detected the simple aromatic molecule benzonitrile in Taurus Molecular Cloud-1. Although benzonitrile has been observed, the molecula

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48

Levitt, Malcolm H. "Spectroscopy of light-molecule endofullerenes." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 371, no. 1998 (2013): 20120429. http://dx.doi.org/10.1098/rsta.2012.0429.

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Molecular endofullerenes are supramolecular systems consisting of fullerene cages encapsulating small molecules. Although most early examples consist of encapsulated metal clusters, recently developed synthetic routes have provided endofullerenes with non-metallic guest molecules in high purity and macroscopic quantities. The encapsulated light molecule behaves as a confined quantum rotor, displaying rotational quantization as well as translational quantization, and a rich coupling between the translational and rotational degrees of freedom. Furthermore, many encapsulated molecules display spi

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49

Yang, Huan, Jin Cao, Zhen Su, Jun Rui, Bo Zhao, and Jian-Wei Pan. "Creation of an ultracold gas of triatomic molecules from an atom–diatomic molecule mixture." Science 378, no. 6623 (2022): 1009–13. http://dx.doi.org/10.1126/science.ade6307.

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In recent years, there has been notable progress in the preparation and control of ultracold gases of diatomic molecules. The next experimental challenge is the production of ultracold polyatomic molecular gases. Here, we report the creation of an ultracold gas of 23 Na 40 K 2 triatomic molecules from a mixture of ground-state sodium-23–potassium-40 ( 23 Na 40 K) molecules and potassium-40 ( 40 K) atoms. The triatomic molecules were created by adiabatic magneto-association through an atom–diatomic molecule Feshbach resonance. We obtained clear evidence for the creation of triatomic molecules b

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50

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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