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1

SHOUCRI, Rachad M. "Theoretical Study Related to Left Ventricular Energetics." Japanese Heart Journal 34, no. 4 (1993): 403–17. http://dx.doi.org/10.1536/ihj.34.403.

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2

Fengyou, Hao, Zhao Yongfang, Jing Xiaogong, Li Xinying, and Liu Fengli. "Theoretical study on structures and energetics of Ge2P2." Journal of Molecular Structure: THEOCHEM 764, no. 1-3 (2006): 47–52. http://dx.doi.org/10.1016/j.theochem.2006.02.002.

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3

Sohn, Woon Yong, Tae Wu Kim, and Jae Shin Lee. "Structure and Energetics of C60O: A Theoretical Study." Journal of Physical Chemistry A 114, no. 4 (2010): 1939–43. http://dx.doi.org/10.1021/jp9093386.

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4

Takeuchi, Jo, and Kyozaburo Takeda. "Theoretical Study on Proton Transfer and Energetics in Ammonium Nitrate (NH4NO3)n Cluster System." International Journal of Applied Physics and Mathematics 4, no. 1 (2014): 5–8. http://dx.doi.org/10.7763/ijapm.2014.v4.245.

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5

Assadi, M. Hussein N., and Dorian A. H. Hanaor. "Theoretical study on copper's energetics and magnetism in TiO2 polymorphs." Journal of Applied Physics 113, no. 23 (2013): 233913. http://dx.doi.org/10.1063/1.4811539.

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6

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

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7

Alamanova, Denitsa, Valeri G. Grigoryan, and Michael Springborg. "Theoretical Study of the Structure and Energetics of Silver Clusters." Journal of Physical Chemistry C 111, no. 34 (2007): 12577–87. http://dx.doi.org/10.1021/jp0717342.

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8

Galland, Nicolas, Yacine Hannachi, Dominick V. Lanzisera, and Lester Andrews. "Theoretical study of structures, energetics and vibrational properties of BC2H5 species." Chemical Physics 255, no. 2-3 (2000): 205–15. http://dx.doi.org/10.1016/s0301-0104(00)00091-4.

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9

Lintuluoto, M. "Theoretical study on the structure and energetics of alkali halide clusters." Journal of Molecular Structure: THEOCHEM 540, no. 1-3 (2001): 177–92. http://dx.doi.org/10.1016/s0166-1280(00)00741-7.

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10

Galland, Nicolas, Yacine Hannachi, Dominick V. Lanzisera, and Lester Andrews. "Theoretical study of structures, energetics and vibrational properties of BC2H3 species." Chemical Physics 230, no. 2-3 (1998): 143–51. http://dx.doi.org/10.1016/s0301-0104(98)00050-0.

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11

Alexandrov, Vitaly, Niels Grønbech-Jensen, Alexandra Navrotsky, and Mark Asta. "Theoretical study of mixing energetics in homovalent fluorite-structured oxide solid solutions." Journal of Nuclear Materials 444, no. 1-3 (2014): 292–97. http://dx.doi.org/10.1016/j.jnucmat.2013.10.001.

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12

Miranda, Margarida S., Joaquim C. G. Esteves da Silva, Alvaro Castillo, et al. "Amino, ammonio and aminioethenes: a theoretical study of their structure and energetics." Journal of Physical Organic Chemistry 26, no. 8 (2013): 613–25. http://dx.doi.org/10.1002/poc.3140.

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13

Zhu, Weihua, and Ping Wu. "Surface energetics of hydroxyapatite: a DFT study." Chemical Physics Letters 396, no. 1-3 (2004): 38–42. http://dx.doi.org/10.1016/j.cplett.2004.08.006.

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14

Santos, Ana Filipa L. O. M., and Manuel A. V. Ribeiro da Silva. "Molecular Energetics of Alkyl Pyrrolecarboxylates: Calorimetric and Computational Study." Journal of Physical Chemistry A 117, no. 24 (2013): 5195–204. http://dx.doi.org/10.1021/jp4032628.

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15

Manakin, Volodymyr. "Verbal Information Space Through the Prism of Language Energetics." Ukrainian Information Space, no. 1 (August 22, 2018): 92–102. https://doi.org/10.31866/2616-7948.1.2018.141097.

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The article deals with the mysterious phenomenon of human language energy as one of the components of verbal information space in the wide meaning of this term. The attempt is made to give scientific explanation of this phenomenon from the point of view of different branches of knowledge. Detailed analysis of scientific researches concerning the study of this phenomenon of language-speech energetics is done. The aim of the investigation is to prove the existence of language energetics as a special phenomenon, which accompanies verbal communication and saturates verbal information space. Judgem
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16

Yeganegi, Saeed, Mahdi Forozani, Abas Ali Keshvari, and Mahmood Tajbakhsh. "Theoretical study of energetics and mechanisms of cis–trans interconversion of 1,3-diphenyltriazene." Journal of Molecular Structure: THEOCHEM 867, no. 1-3 (2008): 47–52. http://dx.doi.org/10.1016/j.theochem.2008.07.021.

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17

Minot, Christian, Bernard Bigot, and Atika Hariti. "A theoretical study of successive hydrogenations of small platinum clusters. Structure and energetics." Journal of the American Chemical Society 108, no. 2 (1986): 196–206. http://dx.doi.org/10.1021/ja00262a003.

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18

Alamanova, Denitsa, Valeri G. Grigoryan, and Michael Springborg. "Theoretical Study of Structure and Energetics of Gold Clusters with the EAM Method." Zeitschrift für Physikalische Chemie 220, no. 7_2006 (2006): 811–29. http://dx.doi.org/10.1524/zpch.2006.220.7.811.

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19

Waleed, Hadeer Q., Dániel Pecsmány, Marcell Csécsi, et al. "Experimental and Theoretical Study of Cyclic Amine Catalysed Urethane Formation." Polymers 14, no. 14 (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 agree
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20

Cheng, Shuming, and Jing Yang. "A Theoretical Study of Organotin Binding in Aromatase." International Journal of Molecular Sciences 24, no. 10 (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.
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21

Muralha, Vânia S. F., Rui M. Borges dos Santos, and José A. Martinho Simões. "Energetics of Alkylbenzyl Radicals: A Time-Resolved Photoacoustic Calorimetry Study." Journal of Physical Chemistry A 108, no. 6 (2004): 936–42. http://dx.doi.org/10.1021/jp036293a.

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22

Shi, Tan-Hao, Shuo Tong, Lei Jiao, and Mei-Xiang Wang. "A Theoretical Study on the Macrocyclic Strain of Zigzag Molecular Belts." Organic Materials 02, no. 04 (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 defor
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23

Adaikala Baskar, A. Justin, R. Kumar, R. Vijay Solomon, et al. "Ultrasonic, spectrophotometric and theoretical studies of sigma and PI interactions of iodine with substituted benzene." RSC Advances 5, no. 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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24

Tsuchiyama, Noriko, and 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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25

Siegbahn, Per E. M., Margareta R. A. Blomberg, and Mattias L. Blomberg. "Theoretical Study of the Energetics of Proton Pumping and Oxygen Reduction in Cytochrome Oxidase." Journal of Physical Chemistry B 107, no. 39 (2003): 10946–55. http://dx.doi.org/10.1021/jp035486v.

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26

Yoshiya, Masato, Isao Tanaka, Hirohiko Adachi, and Rowland M. Cannon. "Theoretical study on the structure and energetics of intergranular glassy film in Si3N4-SiO2ceramics." International Journal of Materials Research 101, no. 1 (2010): 57–65. http://dx.doi.org/10.3139/146.110240.

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27

German, Ernst D., Moshe Sheintuch, and Alexander M. Kuznetsov. "Subsurface Incorporation of Oxygen into Palladium(111): A Theoretical Study of Energetics and Kinetics." Journal of Physical Chemistry C 113, no. 34 (2009): 15326–36. http://dx.doi.org/10.1021/jp904758x.

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28

Ghosh, Abhik, and Knut Jynge. "Molecular Structures and Energetics of Corrole Isomers: A Comprehensive Local Density Functional Theoretical Study." Chemistry - A European Journal 3, no. 5 (1997): 823–33. http://dx.doi.org/10.1002/chem.19970030523.

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29

Gulati, Shikha, Divya Lamba, and H. C. Tandon. "Molecular Orbital Study of Flouroaryl Substituted Amino-Borane Dimers: Geometry, Energetics and Reactivity." Asian Journal of Chemistry 31, no. 8 (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.
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30

Edson, Adam R., and Peter R. Bannon. "Nonlinear Atmospheric Adjustment to Momentum Forcing." Journal of the Atmospheric Sciences 65, no. 3 (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 atmosph
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31

Wen, Yufeng, Yanlin Yu, Huaizhang Gu, et al. "Ab Initio Study of Ti Segregation on the Pd–Ti Alloy Surface in the Presence of Adsorbed Atomic Oxygen." Catalysts 15, no. 7 (2025): 661. https://doi.org/10.3390/catal15070661.

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Surface segregation in bimetallic systems plays a critical role in material functionality, as electrochemical activity and catalytic performance are governed by the surface composition. To explore the influence of atomic oxygen on the surface composition of Pd–Ti alloys, density functional theory (DFT) simulations were utilized to analyze Ti segregation within Pd matrices. The adsorption behavior of atomic oxygen on Pd–Ti low-index (111), (100), and (110) surfaces was systematically investigated through energetic and electronic analyses. Simulation results reveal that Ti atoms prefer to remain
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32

Morais, Victor M. F., Clara C. S. Sousa, and M. Agostinha R. Matos. "Experimental and computational study of the energetics of methoxycoumarins." Journal of Molecular Structure: THEOCHEM 946, no. 1-3 (2010): 13–19. http://dx.doi.org/10.1016/j.theochem.2009.11.036.

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33

Shin, Hyeondeok, Sinabro Kang, Jahyun Koo, Hoonkyung Lee, Jeongnim Kim, and Yongkyung Kwon. "Cohesion energetics of carbon allotropes: Quantum Monte Carlo study." Journal of Chemical Physics 140, no. 11 (2014): 114702. http://dx.doi.org/10.1063/1.4867544.

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34

Reid, Joshua E. S. J., Filipe Agapito, Carlos E. S. Bernardes, et al. "Structure–property relationships in protic ionic liquids: a thermochemical study." Physical Chemistry Chemical Physics 19, no. 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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35

Ge, Qingfeng. "Structure and Energetics of LiBH4and Its Surfaces: A First-Principles Study†." Journal of Physical Chemistry A 108, no. 41 (2004): 8682–90. http://dx.doi.org/10.1021/jp048829d.

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36

Gomes, José R. B., Maria D. M. C. Ribeiro da Silva, Vera L. S. Freitas, and Manuel A. V. Ribeiro da Silva. "Molecular Energetics of Cytosine Revisited: A Joint Computational and Experimental Study." Journal of Physical Chemistry A 111, no. 30 (2007): 7237–42. http://dx.doi.org/10.1021/jp0729009.

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37

Fan, Yalin, and Zhitao Yu. "Surface Gravity Wave Effect on Hurricane Energetics." Atmosphere 13, no. 2 (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 tr
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38

Freitas, Vera L. S., José R. B. Gomes, and Maria D. M. C. Ribeiro da Silva. "Molecular energetics of 4-methyldibenzothiophene: An experimental study." Journal of Chemical Thermodynamics 42, no. 2 (2010): 251–55. http://dx.doi.org/10.1016/j.jct.2009.08.010.

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39

Kiss, Janos, Thomas Gruhn, Guido Roma, and Claudia Felser. "Theoretical Study on the Structure and Energetics of Cd Insertion and Cu Depletion of CuIn5Se8." Journal of Physical Chemistry C 117, no. 21 (2013): 10892–900. http://dx.doi.org/10.1021/jp312467f.

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40

Gronowski, Marcin, Robert Kołos, and Joanna Sadlej. "Structure, Energetics, and Infrared Spectra of Weakly Bound HC2n+1N···HCl Complexes. A Theoretical Study." Journal of Physical Chemistry A 116, no. 23 (2012): 5665–73. http://dx.doi.org/10.1021/jp300778j.

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41

Sargent, A. "Enzyme-catalyzed enolization reactions: a theoretical study on the energetics of concerted and stepwise pathways." Journal of Molecular Structure: THEOCHEM 388, no. 1-3 (1996): 145–59. http://dx.doi.org/10.1016/s0166-1280(96)04680-5.

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42

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

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43

Roszak, Szczepan, Robert Gora, and Jerzy Leszczynski. "A theoretical study of the structures and energetics of O−Ar (n=1–6) clusters." Chemical Physics Letters 313, no. 1-2 (1999): 198–204. http://dx.doi.org/10.1016/s0009-2614(99)01053-2.

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44

Gontrani, L., B. Mennucci, and J. Tomasi. "Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties." Journal of Molecular Structure: THEOCHEM 500, no. 1-3 (2000): 113–27. http://dx.doi.org/10.1016/s0166-1280(00)00390-0.

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45

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

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46

De, Debduti, Sudipta Dalai, and Bhudeb De. "Structure, energetics and properties of some molecules with potent anti-HIV activity: a theoretical study." Molecular Simulation 36, no. 6 (2010): 434–47. http://dx.doi.org/10.1080/17458080903583931.

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47

Ling, Yun, and Chava Lifshitz. "Energetics of the cyclo(Pro-Gly) cation fragmentation: a mass spectrometric study and theoretical calculations." Journal of Mass Spectrometry 33, no. 1 (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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48

Ribeiro da Silva, Manuel A. V., Joana I. T. A. Cabral, and José R. B. Gomes. "Experimental and Computational Study on the Molecular Energetics of Indoline and Indole." Journal of Physical Chemistry A 112, no. 47 (2008): 12263–69. http://dx.doi.org/10.1021/jp8065212.

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49

Harkless, John A. W., and Joseph S. Francisco. "Bond Dissocation and Conformational Energetics of Tetrasulfur: A Quantum Monte Carlo Study†." Journal of Physical Chemistry A 112, no. 10 (2008): 2088–92. http://dx.doi.org/10.1021/jp076376h.

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50

Choe, Song-Hyok, Chol-Jun Yu, Kum-Chol Ri, et al. "First-principles study of NaxTiO2 with trigonal bipyramid structures: an insight into sodium-ion battery anode applications." Physical Chemistry Chemical Physics 21, no. 16 (2019): 8408–17. http://dx.doi.org/10.1039/c9cp00267g.

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