Relevant bibliographies by topics / Ab initio calculations

Academic literature on the topic 'Ab initio calculations'

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Published: 4 June 2021
Last updated: 8 June 2024

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Journal articles on the topic "Ab initio calculations"

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Lewars, Errol. "Benzooxirene. Ab initio calculations." Journal of Molecular Structure: THEOCHEM 360, no. 1-3 (January 1996): 67–80. http://dx.doi.org/10.1016/0166-1280(95)04361-6.

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Daub, Christopher D., Bryan R. Henry, Martin L. Sage, and Henrik G. Kjaergaard. "Article." Canadian Journal of Chemistry 77, no. 11 (November 1, 1999): 1775–81. http://dx.doi.org/10.1139/v99-151.

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Two studies of aspects of modelling dipole moment functions of XH bonds in small molecules for use in calculating overtone intensities have been undertaken. The first study deals with the fitting of ab initio calculations of the dipole moment at discrete points to a functional form. The two methods that are compared are the use of least-squares regression and the use of interpolating polynomials. The interpolating polynomial method is deemed superior due to its greater efficiency in terms of the number of points necessary to obtain reasonable results. The second study attempts to explain the indifference of calculated overtone intensities to the inclusion of electron correlation in the ab initio calculation of the dipole moment function. It is found that in most cases the influence of electron correlation can be modelled as a function with a very small matrix element, which results in a very small contribution to the overtone intensity.Key words: dipole moment function, vibrational overtone intensities, electron correlation, ab initio calculations.
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Frøberg, Torben, Helge Johansen, Joan Nielsen, Carsten Christophersen, Ryszard Gawinecki, Günter Häfelinger, Muhammed Nour Homsi, et al. "Ab Initio Calculations of Oxosulfatovanadates." Acta Chemica Scandinavica 50 (1996): 961–66. http://dx.doi.org/10.3891/acta.chem.scand.50-0961.

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Scuseria, G. E. "Ab Initio Calculations of Fullerenes." Science 271, no. 5251 (February 16, 1996): 942–45. http://dx.doi.org/10.1126/science.271.5251.942.

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McEachern, R. J., J. A. Weil, and P. G. Mezey. "Ab initio calculations on tetramethoxymethane." Canadian Journal of Chemistry 66, no. 8 (August 1, 1988): 2041–44. http://dx.doi.org/10.1139/v88-328.

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Minimal basis set ab initio SCF-MO calculations were performed on the 21-atom system of tetramethoxymethane (tetramethyl orthocarbonate). The geometric configuration of this model was optimized in two conformations, one having quasi-S4 symmetry and the other D2d symmetry. The S4 conformation was found to be 8 kJ mol−1 lower in energy than the D2d conformation, at the STO-3G level. The calculated energy difference is consistent with the recently measured geometric configuration of crystalline tetrabenzyl orthocarbonate. The calculated values of the bond lengths and angles were compared to the results of an electron diffraction study of the methyl species, and agree well with experiment. The theoretical electric dipole moment was calculated to be 0.01 D.
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Boustani, Ihsan, and Alexander Quandt. "Boron in ab initio calculations." Computational Materials Science 11, no. 2 (April 1998): 132–37. http://dx.doi.org/10.1016/s0927-0256(97)00196-1.

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Hinchliffe, Alan, Beatrice Nikolaidi, and Humberto Soscún Machado. "Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene." Open Chemistry 3, no. 2 (June 1, 2005): 361–69. http://dx.doi.org/10.2478/bf02476002.

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AbstractWe report Ab Initio studies of the electric dipole polarizability of the linear polyacene series benzene through nonacene. A number of Ab Initio studies were done at different levels of theory for benzene, with all remaining Ab Initio calculations being at the B3LYP/6-311G(2d, 1p)//B3LYP/6-311+G(2d, 1p) level of theory. We find that the NN tensor component shows a constant increment of 20 atomic units per ring. AM1 and QSAR-quality empirical calculations show poor absolute agreement with the Ab Initio results but given excellent statistical correlation coefficients with the Ab Initio values. This implies that the results of such cheaper calculations can be suitably scaled for predictive purposes.
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Prakoso, Nurcahyo Iman, Lukman Hakim, and Nuri Hidayati. "Molecular Modeling of An Analog Of Curcumin Compounds Pentagamavunon-0 (PGV-0) And Pentagamavunon-1 (PGV-1) Through Computational Chemistry Methods Ab-Initio HF/4-31G." Chemical 3, no. 1 (December 31, 2017): 28–39. http://dx.doi.org/10.20885/ijcr.vol2.iss1.art4.

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Breast cancer is the second largest number of cancer cases in Indonesia, after cervical cancer. The growth of these cancer cells can be prevented with compounds Pentagamavunon-0 (PGV-0) and Pentagamavunon-1 (PGV-1). This compound is an analog of curcumin compounds that have anti breast cancer activity. Modeling the structure of compound PGV-0 and PGV-1 through computational chemistry methods Ab-initio HF/4-31G could be used to predict the geometry and structure elucidation spectra associated with pharmacological activity such as anticancer compounds theoretically.This research involves modeling the structures and spectra prediction calculation compounds PGV-0 and PGV-1 by computational chemistry methods Ab-initio HF/4-31G, using Gaussian03W. The result using Ab-initio HF/4-31G method then compared with data from experimental geometry and the results of calculations with AM1.The results showed that computational chemistry methods Ab-initio HF/4-31G calculations give better results for modeling the structure compared semiempirik method AM1.
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Uesugi, Tokuteru, and Kenji Higashi. "Materials Design for High-Strength Mg-Based Alloys by Understanding from Ab Initio Calculation." Materials Science Forum 488-489 (July 2005): 131–34. http://dx.doi.org/10.4028/www.scientific.net/msf.488-489.131.

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The applications of ab initio calculations for deformation mechanisms of Mg-based alloys are discussed. First, Peierls stress of pure magnesium is calculated from generalized stacking fault (GSF) energies obtained by ab initio calculations. Second, materials design is applied to develop new Mg-based alloys exhibiting high strength. The atomic size factors of some Mg-based solid solutions are calculated by ab initio calculations as a first step of searching most effective solute element for the solid-solution strengthening.
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Li, D. H., R. A. Moore, and S. Wang. "Variational thermodynamic calculations for some liquid sd metals." Canadian Journal of Physics 64, no. 1 (January 1, 1986): 75–83. http://dx.doi.org/10.1139/p86-011.

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A tractable and reliable expression for the one valence-electron eigenenergies, required in calculating the total energy of a disordered sd-type metal, is formulated in the context of the model-potential theory. With the aid of this expression, the variational calculation of the Helmholtz free energy using the hard-sphere model as a reference system, as employed in ab initio calculations of the thermodynamic properties for the nearly-free-electron-like (NFE) liquid metals, can now be extended with reasonable accuracy to those liquid sd metals in which the d-like valence-electron states below the Fermi level are not very localized. Also, the ab initio-type pseudopotential calculation of the interionic pair potentials, as carried out for the NFE-like metals in the literature, is made practical for these sd metals in their disordered states.
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Dissertations / Theses on the topic "Ab initio calculations"

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Li, Sa. "Materials Design from ab initio Calculations." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4274.

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黃新祥 and Sun-cheung Wong. "Ab initio calculations of silicon clusters." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 1998. http://hub.hku.hk/bib/B3122197X.

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Tam, Mary Christina. "Ab initio Calculations of Optical Rotation." Diss., Virginia Tech, 2006. http://hdl.handle.net/10919/27214.

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Coupled cluster (CC) and density functional theory (DFT) are highly regarded as robust quantum chemical methods for accurately predicting a wide variety of properties, such as molecular structures, thermochemical data, vibrational spectra, etc., but there has been little focus on the theoretical prediction of optical rotation. This property, also referred to as circular birefringence, is inherent to all chiral molecules and occurs because such samples exhibit different refractive indices for left- and right- circularly polarized light. This thesis focuses on the theoretical prediction of this chiroptic property using CC and DFT quantum chemical models. Several small chiral systems have been studied, including (S)-methyloxirane, (R)-epichlorohydrin, (R)-methylthiirane, and the conformationally flexible molecules, (R)-3-chloro-1-butene and (R)-2-chlorobutane. All predicted results have been compared to recently published gas-phase cavity ringdown polarimetry data. When applicable, well-converged Gibbs free energy differences among confomers were determined using complete-basis-set extrapolations of CC energies in order to obtain Boltzmann-averaged specific rotations. The overall results indicate that the theoretical rotation is highly dependent on the choice of optimized geometry and basis set (diffuse functions are shown to be extremely important), and that there is a large difference between the CC and DFT predicted values, with DFT usually predicting magnitudes that are larger than those of coupled cluster theory.
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Wong, Sun-cheung. "Ab initio calculations of silicon clusters." Hong Kong : University of Hong Kong, 1998. http://sunzi.lib.hku.hk/hkuto/record.jsp?B20192708.

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Nazé, Cédric. "Relativistic ab initio calculations of isotope shifts." Doctoral thesis, Universite Libre de Bruxelles, 2012. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209637.

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Quand les effets de la masse finie du noyau et de la distribution de charge spatiale sont pris en compte dans l’Hamiltonien décrivant un système atomique, les isotopes d’un élément, caractérisés par le même nombre de protons mais un nombre différent de neutrons, ont des niveaux d’énergie électronique différents. Le déplacement entre les niveaux d’énergie (pour un même état quantique) de deux isotopes différents est appelé le déplacement isotopique de niveau. De manière générale, on peut distinguer les déplacements isotopiques de champ (field shift) et les déplacements isotopiques de masse (mass shift). Pour les systèmes à plus d’un électron, le specific mass shift (SMS) apparaît. Grâce à sa faible pondération, le paramètre SMS peut être traité comme une perturbation de l’Hamiltonien ;son estimation fait appel aux intégrales de Vinti [5].

Dans un contexte relativiste, les programmes grasp2K [2] et mcdf-gme [1] permettent de résoudre les équations de Dirac-Fock associées à un état multiconfigurationnel et d’en fournir l’énergie ainsi que la représentation numérique des orbitales monoélectroniques. Nous avons créé et introduit dans le programme mcdf-gme une sous-routine capable d’estimer les paramètres de masse et de champ à partir des fonctions d’onde multiconfigurationnelles. Pour le programme GRASP2K, un module indépendant à été créé.

Par ailleurs, un opérateur plus complet impliquant des corrections en αZ, a été dérivé par Shabaev [4] et, de manière indépendante, par Palmer [3]. Nous avons déduit la forme tensorielle de cet opérateur et avons également implémenté dans les programmes cités ci-dessus le calcul de ses éléments de matrice.

Grâce à ces outils nous avons pu étudier la détérioration de l’opérateur d’énergie cinétique pour estimer le normal mass shift et travailler divers systèmes comme le lithium neutre et sa séquence isoélectronique. Par la suite nous avons également travaillé sur les séquences isoélectroniques du bore, du béryllium, du carbone et de l’azote. Enfin, certains effets isotopiques ont été étudiés pour plusieurs transitions dans le baryum neutre.

Bibliographie

[1] J. P. Desclaux. A relativistic multiconfiguration Dirac-Fock package. In E. Clementi, editor, Methods and Techniques in Computational Chemistry - vol. A :Small Systems of METTEC, page 253. STEF, Cagliari, 1993.

[2] P. Jönsson, X. He, C. Froese Fischer and I. P. Grant. The GRASP2K relativistic atomic structure package. Comput. Phys. Commun. 177 :597–622, 2007.

[3] C. W. P. Palmer. Reformulation of the theory of the mass shift. J. Phys. B :At. Mol. Phys. 20 :5987–5996, 1987.

[4] V. M. Shabaev and A. N. Artemyev. Relativistic nuclear recoil corrections to the energy levels of multicharged ions. J. Phys. B :At. Mol. Phys. 27 :1307–1314, 1994.

[5] J. P. Vinti. Isotope shift in magnesium. Phys. Rev. 56 :1120–1132, 1939.
Doctorat en Sciences de l'ingénieur
info:eu-repo/semantics/nonPublished

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Ernst, Margot Christiana. "Ab initio calculations on chiral cobalt (III) complexes." Diss., Georgia Institute of Technology, 1992. http://hdl.handle.net/1853/27429.

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區逸賢 and Yat-yin Au. "Ab initio calculations: an extension of Sankey's method." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 1999. http://hub.hku.hk/bib/B31222195.

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Comeau, Donald Clifford. "Large-scale ab initio molecular electronic structure calculations /." The Ohio State University, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487684245466345.

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Au, Yat-yin. "Ab initio calculations : an extension of Sankey's method /." Hong Kong : University of Hong Kong, 1999. http://sunzi.lib.hku.hk/hkuto/record.jsp?B21482706.

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Marzari, Nicola. "Ab-initio molecular dynamics for metallic systems." Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.285270.

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Books on the topic "Ab initio calculations"

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Stein, Christopher J. Highly Accurate Spectroscopic Parameters from Ab Initio Calculations. Wiesbaden: Springer Fachmedien Wiesbaden, 2016. http://dx.doi.org/10.1007/978-3-658-14830-0.

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Searles, Debra J., and Ellak I. von Nagy-Felsobuki. Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-662-05561-8.

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Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin: Springer-Verlag, 1993.

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Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin: Springer-Verlag, 1994.

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Born, R. Ab initio calculations of conformational effects on ¹³C NMR spectra of amorphous polymers. Berlin: Springer, 1997.

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Born, R., and H. W. Spiess. Ab Initio Calculations of Conformational Effects on 13C NMR Spectra of Amorphous Polymers. Berlin, Heidelberg: Springer Berlin Heidelberg, 1997. http://dx.doi.org/10.1007/978-3-642-60644-1.

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Poirier, Raymond. Handbook of Gaussian basis sets: A compendium for Ab-initio molecular orbital calculations. Amsterdam: Elsevier, 1985.

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Roy, Kari, and Csizmadia I. G, eds. Handbook of Gaussian basis sets: A compendium for ab-initio molecular orbital calculations. Amsterdam: Elsevier, 1985.

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Simpson, Charles Q. Ab initio calculations on the structure and conformation of group V bent methallocenethiolates. Ithaca, N.Y: Cornell Theory Center, Cornell University, 1991.

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United States. National Aeronautics and Space Administration., ed. Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al₂. [Washington, DC: National Aeronautics and Space Administration, 1986.

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Book chapters on the topic "Ab initio calculations"

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Dixon, David A. "Ab Initio Calculations." In Encyclopedia of Earth Sciences Series, 1–6. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-39193-9_16-1.

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Dixon, David A. "Ab Initio Calculations." In Encyclopedia of Earth Sciences Series, 1–6. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-39312-4_16.

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Lewars, Errol G. "Ab initio Calculations." In Computational Chemistry, 175–390. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-3862-3_5.

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Lewars, Errol G. "Ab initio Calculations." In Computational Chemistry, 193–419. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-30916-3_5.

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Chinesta, Francisco, and Emmanuelle Abisset-Chavanne. "Ab-Initio Calculations." In A Journey Around the Different Scales Involved in the Description of Matter and Complex Systems, 29–39. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-70001-4_2.

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Weigend, Florian. "Ab Initio Calculations of Clusters." In CFN Lectures on Functional Nanostructures Vol. 1, 205–19. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-540-31533-9_10.

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Davidson, Ernest R. "Perspectives on Ab Initio Calculations." In Reviews in Computational Chemistry, 373–82. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470125786.ch11.

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Hayd, H., H. Spohn, and H. Preuß. "Visualization Programs For Ab Initio Calculations." In Software Development in Chemistry 5, 209–20. Berlin, Heidelberg: Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-76325-0_23.

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Viehland, Larry A. "Ab Initio Calculations of Transport Coefficients." In Gaseous Ion Mobility, Diffusion, and Reaction, 155–218. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-030-04494-7_6.

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Lushington, Gerald H. "Ab Initio Calculations of g-Tensors." In Calculation of NMR and EPR Parameters, 533–40. Weinheim, FRG: Wiley-VCH Verlag GmbH & Co. KGaA, 2004. http://dx.doi.org/10.1002/3527601678.ch33.

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Conference papers on the topic "Ab initio calculations"

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Leś, Andrzej, and Ludwik Adamowicz. "Ab initio calculations of biomolecules." In CAM-94 Physics meeting. AIP, 1995. http://dx.doi.org/10.1063/1.48840.

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LOVAS, R. G., K. VARGA, and Y. SUZUKI. "AB INITIO CALCULATIONS FOR LIGHT NUCLEI." In Proceedings of the International Symposium on Post-Symposium of YKIS01. WORLD SCIENTIFIC, 2002. http://dx.doi.org/10.1142/9789812777577_0036.

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Ortiz, J. V., and William N. Lipscomb. "AB initio calculations on small boranes." In AIP Conference Proceedings Volume 140. AIP, 1986. http://dx.doi.org/10.1063/1.35603.

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Nair, Vidhya G., C. Ganeshraj, P. N. Santhosh, and V. Subramanian. "Ab initio calculations of yttrium chromite." In SOLID STATE PHYSICS: PROCEEDINGS OF THE 57TH DAE SOLID STATE PHYSICS SYMPOSIUM 2012. AIP, 2013. http://dx.doi.org/10.1063/1.4791303.

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Witala, H., J. Golak, R. Skibiński, and K. Topolnicki. "Ab initio calculations of three-nucleon scattering." In Nuclear Structure and Dynamics ’15. AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4932236.

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Barbieri, C., D. Van Neck, Sun-Chan Jeong, Yutaka Utsuno, Tohru Motobayashi, and Angela Bracco. "Ab-initio Green’s Functions Calculations of Atoms." In PERSPECTIVE IN NUCLEAR PHYSICS: Proceedings of the 6th Japan-Italy Symposium on Heavy-Ion Physics. AIP, 2009. http://dx.doi.org/10.1063/1.3141630.

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LUO, W., C. M. FANG, and R. AHUJA. "NANOLAYERED MAX PHASES FROM ab initio CALCULATIONS." In Proceedings of the 31st International Workshop. WORLD SCIENTIFIC, 2008. http://dx.doi.org/10.1142/9789812836625_0021.

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Mukherjee, D., B. D. Sahoo, K. D. Joshi, T. C. Kaushik, and Satish C. Gupta. "Ab-initio calculations on melting of thorium." In DAE SOLID STATE PHYSICS SYMPOSIUM 2015. Author(s), 2016. http://dx.doi.org/10.1063/1.4947990.

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CO', G., F. ARIAS DE SAAVEDRA, A. M. LALLENA, A. FABROCINI, and S. R. MOKHTAR. "AB INITIO CALCULATIONS IN MEDIUM–HEAVY NUCLEI." In Proceedings of the 8th Conference on Problems in Theoretical Nuclear Physics. WORLD SCIENTIFIC, 2001. http://dx.doi.org/10.1142/9789812811356_0011.

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Nollett, Kenneth. "Toward ab initio calculations of astrophysical reaction rates." In 10th Symposium on Nuclei in the Cosmos. Trieste, Italy: Sissa Medialab, 2009. http://dx.doi.org/10.22323/1.053.0008.

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Reports on the topic "Ab initio calculations"

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Bjorgaard, Josiah, James Hammerberg, and Daniel Sheppard. Material Properties from ab initio Calculations. Office of Scientific and Technical Information (OSTI), September 2023. http://dx.doi.org/10.2172/2000897.

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Xie, J., and S. P. Chen. Ab initio calculations of As-vacancy interactions in silicon. Office of Scientific and Technical Information (OSTI), April 1999. http://dx.doi.org/10.2172/334208.

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Quaglioni, S. Ab Initio Calculations Of Nuclear Reactions And Exotic Nuclei. Office of Scientific and Technical Information (OSTI), May 2014. http://dx.doi.org/10.2172/1249140.

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Draayer, Jerry P. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes. Office of Scientific and Technical Information (OSTI), September 2014. http://dx.doi.org/10.2172/1158576.

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Sutjianto, A., S. W. Tam, L. A. Curtiss, C. E. Johnson, and R. Pandey. Ab initio calculations for dissociative hydrogen adsorption on lithium oxide surfaces. Office of Scientific and Technical Information (OSTI), December 1994. http://dx.doi.org/10.2172/10104620.

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Abrecht, David, Pablo Moresco, Erik Nykwest, and Ashley Shields. Ab initio calculations of material properties for modeling debris: FY21 Progress Report. Office of Scientific and Technical Information (OSTI), October 2022. http://dx.doi.org/10.2172/1824951.

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Laghave, Nikhil. Input/Output of ab-initio nuclear structure calculations for improved performance and portability. Office of Scientific and Technical Information (OSTI), January 2010. http://dx.doi.org/10.2172/1037979.

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Dytrych, T., Pieter Maris, K. D. Launey, J. P. Draayer, James Vary, D. Langr, E. Saule, M. A. Caprio, U. Catalyurek, and M. Sosonkina. Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei. Office of Scientific and Technical Information (OSTI), June 2016. http://dx.doi.org/10.2172/1326837.

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Kanai, Yosuke, M. Tang, and B. C. Wood. "Multiscale Capabilities for Exploring Transport Phenomena in Batteries": Ab Initio Calculations on Defective LiFePO4. Office of Scientific and Technical Information (OSTI), October 2013. http://dx.doi.org/10.2172/1113363.

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Lovato, A., and S. C. Pieper. Ab-initio Reaction Calculations for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report. Office of Scientific and Technical Information (OSTI), May 2013. http://dx.doi.org/10.2172/1079770.

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You might also be interested in the extended bibliographies on the topic 'Ab initio calculations' for particular source types:
Journal articles Dissertations / Theses Books
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