Articles de revues : « Energetics - Theoretical Study »

1

SHOUCRI, Rachad M. « Theoretical Study Related to Left Ventricular Energetics. » Japanese Heart Journal 34, n^o 4 (1993) : 403–17. http://dx.doi.org/10.1536/ihj.34.403.

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Takeuchi, Jo, et Kyozaburo Takeda. « Theoretical Study on Proton Transfer and Energetics in Ammonium Nitrate (NH4NO3)n Cluster System ». International Journal of Applied Physics and Mathematics 4, n^o 1 (2014) : 5–8. http://dx.doi.org/10.7763/ijapm.2014.v4.245.

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Fengyou, Hao, Zhao Yongfang, Jing Xiaogong, Li Xinying et Liu Fengli. « Theoretical study on structures and energetics of Ge2P2 ». Journal of Molecular Structure : THEOCHEM 764, n^o 1-3 (mai 2006) : 47–52. http://dx.doi.org/10.1016/j.theochem.2006.02.002.

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Sohn, Woon Yong, Tae Wu Kim et Jae Shin Lee. « Structure and Energetics of C60O : A Theoretical Study ». Journal of Physical Chemistry A 114, n^o 4 (4 février 2010) : 1939–43. http://dx.doi.org/10.1021/jp9093386.

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Assadi, M. Hussein N., et Dorian A. H. Hanaor. « Theoretical study on copper's energetics and magnetism in TiO2 polymorphs ». Journal of Applied Physics 113, n^o 23 (21 juin 2013) : 233913. http://dx.doi.org/10.1063/1.4811539.

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Deakyne, C. A., D. M. Knuth, M. Meot-Ner, C. M. Breneman et J. F. Liebman. « Experimental and theoretical study of the energetics of trialkylsulfonium ions ». Journal of Molecular Structure 485-486 (août 1999) : 33–41. http://dx.doi.org/10.1016/s0022-2860(99)00040-x.

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Alamanova, Denitsa, Valeri G. Grigoryan et Michael Springborg. « Theoretical Study of the Structure and Energetics of Silver Clusters ». Journal of Physical Chemistry C 111, n^o 34 (août 2007) : 12577–87. http://dx.doi.org/10.1021/jp0717342.

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Galland, Nicolas, Yacine Hannachi, Dominick V. Lanzisera et Lester Andrews. « Theoretical study of structures, energetics and vibrational properties of BC2H5 species ». Chemical Physics 255, n^o 2-3 (mai 2000) : 205–15. http://dx.doi.org/10.1016/s0301-0104(00)00091-4.

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Lintuluoto, M. « Theoretical study on the structure and energetics of alkali halide clusters ». Journal of Molecular Structure : THEOCHEM 540, n^o 1-3 (mai 2001) : 177–92. http://dx.doi.org/10.1016/s0166-1280(00)00741-7.

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Galland, Nicolas, Yacine Hannachi, Dominick V. Lanzisera et Lester Andrews. « Theoretical study of structures, energetics and vibrational properties of BC2H3 species ». Chemical Physics 230, n^o 2-3 (mai 1998) : 143–51. http://dx.doi.org/10.1016/s0301-0104(98)00050-0.

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Alexandrov, Vitaly, Niels Grønbech-Jensen, Alexandra Navrotsky et Mark Asta. « Theoretical study of mixing energetics in homovalent fluorite-structured oxide solid solutions ». Journal of Nuclear Materials 444, n^o 1-3 (janvier 2014) : 292–97. http://dx.doi.org/10.1016/j.jnucmat.2013.10.001.

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Miranda, Margarida S., Joaquim C. G. Esteves da Silva, Alvaro Castillo, Aaron T. Frank, Alexander Greer, Jodian A. Brown, Brittny C. Davis et Joel F. Liebman. « Amino, ammonio and aminioethenes : a theoretical study of their structure and energetics ». Journal of Physical Organic Chemistry 26, n^o 8 (28 mai 2013) : 613–25. http://dx.doi.org/10.1002/poc.3140.

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Zhu, Weihua, et Ping Wu. « Surface energetics of hydroxyapatite : a DFT study ». Chemical Physics Letters 396, n^o 1-3 (septembre 2004) : 38–42. http://dx.doi.org/10.1016/j.cplett.2004.08.006.

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Santos, Ana Filipa L. O. M., et Manuel A. V. Ribeiro da Silva. « Molecular Energetics of Alkyl Pyrrolecarboxylates : Calorimetric and Computational Study ». Journal of Physical Chemistry A 117, n^o 24 (5 juin 2013) : 5195–204. http://dx.doi.org/10.1021/jp4032628.

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Yeganegi, Saeed, Mahdi Forozani, Abas Ali Keshvari et Mahmood Tajbakhsh. « Theoretical study of energetics and mechanisms of cis–trans interconversion of 1,3-diphenyltriazene ». Journal of Molecular Structure : THEOCHEM 867, n^o 1-3 (octobre 2008) : 47–52. http://dx.doi.org/10.1016/j.theochem.2008.07.021.

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Minot, Christian, Bernard Bigot et Atika Hariti. « A theoretical study of successive hydrogenations of small platinum clusters. Structure and energetics ». Journal of the American Chemical Society 108, n^o 2 (janvier 1986) : 196–206. http://dx.doi.org/10.1021/ja00262a003.

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Alamanova, Denitsa, Valeri G. Grigoryan et Michael Springborg. « Theoretical Study of Structure and Energetics of Gold Clusters with the EAM Method ». Zeitschrift für Physikalische Chemie 220, n^o 7_2006 (juillet 2006) : 811–29. http://dx.doi.org/10.1524/zpch.2006.220.7.811.

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Waleed, Hadeer Q., Dániel Pecsmány, Marcell Csécsi, László Farkas, Béla Viskolcz, Zsolt Fejes et Béla Fiser. « Experimental and Theoretical Study of Cyclic Amine Catalysed Urethane Formation ». Polymers 14, n^o 14 (13 juillet 2022) : 2859. http://dx.doi.org/10.3390/polym14142859.

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The alcoholysis of phenyl isocyanate (PhNCO) using stoichiometric butan-1-ol (BuOH) in acetonitrile in the presence of different cyclic amine catalysts was examined using a combined kinetic and mechanistic approach. The molecular mechanism of urethane formation without and in the presence of cyclic amine catalysts was studied using the G3MP2BHandHLYP composite method in combination with the SMD implicit solvent model. It was found that the energetics of the model reaction significantly decreased in the presence of catalysts. The computed and measured thermodynamic properties were in good agreement with each other. The results prove that amine catalysts are important in urethane synthesis. Based on the previous and current results, the design of new catalysts will be possible in the near future.

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Cheng, Shuming, et Jing Yang. « A Theoretical Study of Organotin Binding in Aromatase ». International Journal of Molecular Sciences 24, n^o 10 (18 mai 2023) : 8954. http://dx.doi.org/10.3390/ijms24108954.

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The widely used organotin compounds are notorious for their acute toxicity. Experiments revealed that organotin might cause reproductive toxicity by reversibly inhibiting animal aromatase functioning. However, the inhibition mechanism is obscure, especially at the molecular level. Compared to experimental methods, theoretical approaches via computational simulations can help to gain a microscopic view of the mechanism. Here, in an initial attempt to uncover the mechanism, we combined molecular docking and classical molecular dynamics to investigate the binding between organotins and aromatase. The energetics analysis indicated that the van der Waals interaction is the primary driving force of binding the organic tail of organotin and the aromatase center. The hydrogen bond linkage trajectory analysis revealed that water plays a significant role in linking the ligand–water–protein triangle network. As an initial step in studying the mechanism of organotin inhibiting aromatase, this work provides an in-depth understanding of the binding mechanism of organotin. Further, our study will help to develop effective and environmentally friendly methods to treat animals that have already been contaminated by organotin, as well as sustainable solutions for organotin degradation.

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Muralha, Vânia S. F., Rui M. Borges dos Santos et José A. Martinho Simões. « Energetics of Alkylbenzyl Radicals : A Time-Resolved Photoacoustic Calorimetry Study ». Journal of Physical Chemistry A 108, n^o 6 (février 2004) : 936–42. http://dx.doi.org/10.1021/jp036293a.

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Tsuchiyama, Noriko, et Takahiro Harada. « 2P146 Theoretical study of processivity and energetics of molecular motors(Molecular motors,Poster Presentations) ». Seibutsu Butsuri 47, supplement (2007) : S149. http://dx.doi.org/10.2142/biophys.47.s149_3.

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Siegbahn, Per E. M., Margareta R. A. Blomberg et Mattias L. Blomberg. « Theoretical Study of the Energetics of Proton Pumping and Oxygen Reduction in Cytochrome Oxidase ». Journal of Physical Chemistry B 107, n^o 39 (octobre 2003) : 10946–55. http://dx.doi.org/10.1021/jp035486v.

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Yoshiya, Masato, Isao Tanaka, Hirohiko Adachi et Rowland M. Cannon. « Theoretical study on the structure and energetics of intergranular glassy film in Si3N4-SiO2ceramics ». International Journal of Materials Research 101, n^o 1 (janvier 2010) : 57–65. http://dx.doi.org/10.3139/146.110240.

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German, Ernst D., Moshe Sheintuch et Alexander M. Kuznetsov. « Subsurface Incorporation of Oxygen into Palladium(111) : A Theoretical Study of Energetics and Kinetics ». Journal of Physical Chemistry C 113, n^o 34 (4 août 2009) : 15326–36. http://dx.doi.org/10.1021/jp904758x.

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Ghosh, Abhik, et Knut Jynge. « Molecular Structures and Energetics of Corrole Isomers : A Comprehensive Local Density Functional Theoretical Study ». Chemistry - A European Journal 3, n^o 5 (mai 1997) : 823–33. http://dx.doi.org/10.1002/chem.19970030523.

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Shi, Tan-Hao, Shuo Tong, Lei Jiao et Mei-Xiang Wang. « A Theoretical Study on the Macrocyclic Strain of Zigzag Molecular Belts ». Organic Materials 02, n^o 04 (octobre 2020) : 300–305. http://dx.doi.org/10.1055/s-0040-1718934.

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Zigzag molecular belts have captured the imagination of scientists for over a half century because of their aesthetically appealing structures and tantalizing properties. One of the formidable challenges in synthesis is to circumvent the energy accumulated in the construction of strained structures. Reported herein is our theoretical study to quantify the molecular strain energies. A general exponential function equation E strain = a·n·e −n/b was obtained to estimate strain energies of both conjugated and partially hydrogenated hydrocarbon belts and their heteroatom-embedded analogs. The deformation of aromatic rings from planarity was revealed to contribute dominantly to the high strain energies. The method enabled the convenient quantification of the energetics of aromatization processes from partially hydrogenated double-stranded macrocycles, and facilitated the design and optimization of practical routes to synthesize the long-awaited zigzag molecular belts.

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Morais, Victor M. F., Clara C. S. Sousa et M. Agostinha R. Matos. « Experimental and computational study of the energetics of methoxycoumarins ». Journal of Molecular Structure : THEOCHEM 946, n^o 1-3 (avril 2010) : 13–19. http://dx.doi.org/10.1016/j.theochem.2009.11.036.

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Shin, Hyeondeok, Sinabro Kang, Jahyun Koo, Hoonkyung Lee, Jeongnim Kim et Yongkyung Kwon. « Cohesion energetics of carbon allotropes : Quantum Monte Carlo study ». Journal of Chemical Physics 140, n^o 11 (21 mars 2014) : 114702. http://dx.doi.org/10.1063/1.4867544.

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Gulati, Shikha, Divya Lamba et H. C. Tandon. « Molecular Orbital Study of Flouroaryl Substituted Amino-Borane Dimers : Geometry, Energetics and Reactivity ». Asian Journal of Chemistry 31, n^o 8 (28 juin 2019) : 1785–90. http://dx.doi.org/10.14233/ajchem.2019.21976.

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The electronic properties in terms of HOMO-LUMO energy, electronegativity, hardness and electrophilicity index have been calculated and discussed in the framework of Unrestricted Hartee-Fock (UHF), semi-emperical parametric method (PM3) for six fluoro-substituted aminoborane dimers, viz. [Me2B-μ-N(H)ArF]2 (Ar: 4-C6H4F (1), 2-C6H5F (2); 3,5-C6H3F2 (3); 2,3,4,5-C6HF4 (4); 2,3,5,6-C6HF4 (5) and C6F5 (6)). The calculated parameters mentioned above have been compared with the available experimental and other theoretical estimates. The results are in excellent agreement with the reported estimates. The geometrical parameters calculated are also in good agreement with available experimental and theoretical values. The chemical reactivity is also discussed in terms of electrophilicity index (ω) values.

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Freitas, Vera L. S., José R. B. Gomes et Maria D. M. C. Ribeiro da Silva. « Molecular energetics of 4-methyldibenzothiophene : An experimental study ». Journal of Chemical Thermodynamics 42, n^o 2 (février 2010) : 251–55. http://dx.doi.org/10.1016/j.jct.2009.08.010.

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Ge, Qingfeng. « Structure and Energetics of LiBH4and Its Surfaces : A First-Principles Study† ». Journal of Physical Chemistry A 108, n^o 41 (octobre 2004) : 8682–90. http://dx.doi.org/10.1021/jp048829d.

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Gomes, José R. B., Maria D. M. C. Ribeiro da Silva, Vera L. S. Freitas et Manuel A. V. Ribeiro da Silva. « Molecular Energetics of Cytosine Revisited : A Joint Computational and Experimental Study ». Journal of Physical Chemistry A 111, n^o 30 (août 2007) : 7237–42. http://dx.doi.org/10.1021/jp0729009.

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Adaikala Baskar, A. Justin, R. Kumar, R. Vijay Solomon, Mahesh Sundararajan, Venu Kannappan, D. Roop Singh et M. Jaccob. « Ultrasonic, spectrophotometric and theoretical studies of sigma and PI interactions of iodine with substituted benzene ». RSC Advances 5, n^o 56 (2015) : 44873–85. http://dx.doi.org/10.1039/c5ra03297k.

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The acoustical method shows the ability to study the structure, energetics and spectroscopic aspects of charge transfer complexes of three different benzenoid compounds with iodine and is supported by the UV-Visible and DFT methods.

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Reid, Joshua E. S. J., Filipe Agapito, Carlos E. S. Bernardes, Filomena Martins, Adam J. Walker, Seishi Shimizu et Manuel E. Minas da Piedade. « Structure–property relationships in protic ionic liquids : a thermochemical study ». Physical Chemistry Chemical Physics 19, n^o 30 (2017) : 19928–36. http://dx.doi.org/10.1039/c7cp02230a.

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How does cation functionality influence the strength of intermolecular interactions in protic ionic liquids (PILs)? Quantifying the energetics of PILs can be an invaluable tool to answer this fundamental question.

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Kiss, Janos, Thomas Gruhn, Guido Roma et Claudia Felser. « Theoretical Study on the Structure and Energetics of Cd Insertion and Cu Depletion of CuIn5Se8 ». Journal of Physical Chemistry C 117, n^o 21 (15 mai 2013) : 10892–900. http://dx.doi.org/10.1021/jp312467f.

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Gronowski, Marcin, Robert Kołos et Joanna Sadlej. « Structure, Energetics, and Infrared Spectra of Weakly Bound HC2n+1N···HCl Complexes. A Theoretical Study ». Journal of Physical Chemistry A 116, n^o 23 (31 mai 2012) : 5665–73. http://dx.doi.org/10.1021/jp300778j.

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Sargent, A. « Enzyme-catalyzed enolization reactions : a theoretical study on the energetics of concerted and stepwise pathways ». Journal of Molecular Structure : THEOCHEM 388, n^o 1-3 (11 décembre 1996) : 145–59. http://dx.doi.org/10.1016/s0166-1280(96)04680-5.

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Sargent, Andrew L., Mark E. Rollog, Jan E. Almlöf, Paul G. Gassman et John A. Gerlt. « Enzyme-catalyzed enolization reactions : a theoretical study on the energetics of concerted and stepwise pathways ». Journal of Molecular Structure : THEOCHEM 388 (décembre 1996) : 145–59. http://dx.doi.org/10.1016/s0166-1280(96)80028-5.

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Roszak, Szczepan, Robert Gora et Jerzy Leszczynski. « A theoretical study of the structures and energetics of O−Ar (n=1–6) clusters ». Chemical Physics Letters 313, n^o 1-2 (novembre 1999) : 198–204. http://dx.doi.org/10.1016/s0009-2614(99)01053-2.

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Gontrani, L., B. Mennucci et J. Tomasi. « Glycine and alanine : a theoretical study of solvent effects upon energetics and molecular response properties ». Journal of Molecular Structure : THEOCHEM 500, n^o 1-3 (avril 2000) : 113–27. http://dx.doi.org/10.1016/s0166-1280(00)00390-0.

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Wang, Liming, et Jingsong Zhang. « Structures and energetics of SiGeHz0,+1, Ge2Hz0,+1, and Si2Hz0,+1 : A systematic theoretical study ». International Journal of Mass Spectrometry 311 (février 2012) : 56–63. http://dx.doi.org/10.1016/j.ijms.2011.12.005.

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De, Debduti, Sudipta Dalai et Bhudeb De. « Structure, energetics and properties of some molecules with potent anti-HIV activity : a theoretical study ». Molecular Simulation 36, n^o 6 (mai 2010) : 434–47. http://dx.doi.org/10.1080/17458080903583931.

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Ling, Yun, et Chava Lifshitz. « Energetics of the cyclo(Pro-Gly) cation fragmentation : a mass spectrometric study and theoretical calculations ». Journal of Mass Spectrometry 33, n^o 1 (janvier 1998) : 25–34. http://dx.doi.org/10.1002/(sici)1096-9888(199801)33:1<25 ::aid-jms604>3.0.co;2-s.

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Edson, Adam R., et Peter R. Bannon. « Nonlinear Atmospheric Adjustment to Momentum Forcing ». Journal of the Atmospheric Sciences 65, n^o 3 (1 mars 2008) : 953–69. http://dx.doi.org/10.1175/2007jas2278.1.

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Abstract A nonlinear, numerical model of a dry, compressible atmosphere is used to simulate the hydrostatic and geostrophic adjustment to a localized prescribed injection of momentum applied over 5 min. with a size characteristic of an isolated, deep, cumulus cloud. This theoretical study is relevant to the initialization of updrafts in compressible numerical weather prediction models. The four different forcings studied are vertical, divergent horizontal, and nondivergent horizontal momentum forcings, and a prescribed transverse circulation. These forcings are applied to an isothermal atmosphere, a nonisothermal atmosphere, and an atmosphere with a nonisothermal troposphere capped by an isothermal stratosphere. These scenarios are studied by analyzing the resulting perturbation fields and the energetics of the system. Potential vorticity is used to determine the possibility of steady atmospheric states. The energetics of the system are examined to observe the creation and propagation of atmospheric waves. Both traditional and available energetics are used to determine the presence and strength of these waves. Traditional energetics consist of kinetic, internal, and potential energies while available energetics consist of kinetic, available potential, and available elastic energies. The efficiencies are similar for these different energetics, though they represent different phenomena. The traditional energetics show a strong dependence on the presence of a Lamb wave, whereas in the available energetics the Lamb wave has little or no effect.

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Fan, Yalin, et Zhitao Yu. « Surface Gravity Wave Effect on Hurricane Energetics ». Atmosphere 13, n^o 2 (7 février 2022) : 279. http://dx.doi.org/10.3390/atmos13020279.

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Theoretical researches have established that the energy dynamics of a mature tropical cyclone may be idealized to be very similar to a theoretical Carnot heat engine. Assuming the dissipative heating of the atmospheric boundary layer and the net production of mechanical energy in the cyclone dominate the energy budget of the storm, the potential maximum wind speed of the cyclone can be approximated as a function of the air–sea temperature difference (Ts − T0) and specific enthalpy (k0*−k) difference: |Vmax|2≈CkCDTs−T0T0(k0*−k). Although this theory gives a straighforward estimate of maximum tropical cyclone intensity, studies found that few real storms achieve this theoretical maximum estimated using climatological atmospheric conditions and sea surface temperatures. The discrepancies were attributed to a lack of knowledge of the values of the drag coefficient (CD) and surface exchange coefficient for enthalpy (Ck), and on insufficient upper ocean thermal measurements under hurricanes. Recent observational and numerical studies have unearthed another possible factor for these discrepancies by showing that the energy flux into surface gravity waves under extreme wind conditions can be an order of magnitude greater than formerly believed, and thus may play an important role in the energy budget of tropical cyclones. In this study, numerical experiments are performed to investigate the effect of surface gravity waves under a range of idealized tropical cyclone winds. The wave fields are simulated using the WAVEWATCH III model. Our results demonstrate that by considering the energy flux to surface gravity waves, the potential maximum wind speed can be reduced by up to 12% and this ratio varies with the storm size, intensity, and translation speed.

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Ribeiro da Silva, Manuel A. V., Joana I. T. A. Cabral et José R. B. Gomes. « Experimental and Computational Study on the Molecular Energetics of Indoline and Indole ». Journal of Physical Chemistry A 112, n^o 47 (27 novembre 2008) : 12263–69. http://dx.doi.org/10.1021/jp8065212.

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Harkless, John A. W., et Joseph S. Francisco. « Bond Dissocation and Conformational Energetics of Tetrasulfur : A Quantum Monte Carlo Study† ». Journal of Physical Chemistry A 112, n^o 10 (mars 2008) : 2088–92. http://dx.doi.org/10.1021/jp076376h.

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Kaur, Gagandeep, Shuchi Gupta, Pooja Rani et Keya Dharamvir. « Theoretical investigation of structures and energetics of sodium adatom and its dimer on graphene : DFT study ». Physica E : Low-dimensional Systems and Nanostructures 74 (novembre 2015) : 87–92. http://dx.doi.org/10.1016/j.physe.2015.06.014.

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Belosludov, R. V., Zhi-Qiang Li et Yoshiyuki Kawazoe. « Theoretical study of structures, energetics, and electronic properties of small urea clusters by ab initio calculations ». Journal of Inorganic Biochemistry 67, n^o 1-4 (juillet 1997) : 453. http://dx.doi.org/10.1016/s0162-0134(97)80313-3.

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Zhao, Wen, et Feng Ding. « Energetics and kinetics of phase transition between a 2H and a 1T MoS2monolayer—a theoretical study ». Nanoscale 9, n^o 6 (2017) : 2301–9. http://dx.doi.org/10.1039/c6nr08628d.

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