Literatura científica selecionada sobre o tema "Ab initio computations"
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Artigos de revistas sobre o assunto "Ab initio computations"
Zhang, Zhen, Dong-Bo Zhang, Tao Sun e Renata M. Wentzcovitch. "The Phonon Quasiparticle Approach for Anharmonic Properties of Solids". Journal of Physics: Conference Series 2207, n.º 1 (1 de março de 2022): 012042. http://dx.doi.org/10.1088/1742-6596/2207/1/012042.
Texto completo da fonteStorm, Freja E., Maria Harris Rasmussen, Kurt V. Mikkelsen e Thorsten Hansen. "Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation". Physical Chemistry Chemical Physics 21, n.º 31 (2019): 17366–77. http://dx.doi.org/10.1039/c9cp03297e.
Texto completo da fonteClementi, Enrico. "Ab initio computations in atoms and molecules". IBM Journal of Research and Development 44, n.º 1.2 (janeiro de 2000): 228–45. http://dx.doi.org/10.1147/rd.441.0228.
Texto completo da fonteGeorge, W. O., B. F. Jones, Rh Lewis e J. M. Price. "Ab initio computations on simple carbonyl compounds". Journal of Molecular Structure 550-551 (setembro de 2000): 281–96. http://dx.doi.org/10.1016/s0022-2860(00)00391-4.
Texto completo da fonteRe, Giuseppe Del, e Amedeo Capobianco. "MO-LCAO approach and ab initio computations". International Journal of Quantum Chemistry 106, n.º 9 (2006): 2014–25. http://dx.doi.org/10.1002/qua.20971.
Texto completo da fonteNacsa, András B., e Gábor Czakó. "Benchmark ab initio proton affinity of glycine". Physical Chemistry Chemical Physics 23, n.º 16 (2021): 9663–71. http://dx.doi.org/10.1039/d1cp00376c.
Texto completo da fonteJørgensen, Uffe Gråe. "Molecular Data for Stellar Opacities". Highlights of Astronomy 10 (1995): 576–78. http://dx.doi.org/10.1017/s1539299600012107.
Texto completo da fonteKönig, G., e G. Stollhoff. "Why polyacetylene dimerizes: Results of ab initio computations". Physical Review Letters 65, n.º 10 (setembro de 1990): 1239–42. http://dx.doi.org/10.1103/physrevlett.65.1239.
Texto completo da fonteShariatinia, Z., A. Sheykhpour e M. Yousefi. "New Phosphoramidates: Spectroscopic Study and Ab Initio Computations". Phosphorus, Sulfur, and Silicon and the Related Elements 186, n.º 8 (1 de agosto de 2011): 1768–81. http://dx.doi.org/10.1080/10426507.2010.532840.
Texto completo da fonteBauschlicher, Charles W., e John W. Lawson. "Phenolic polymer–surface interactions from ab initio computations". Molecular Physics 110, n.º 19-20 (10 de maio de 2012): 2371–80. http://dx.doi.org/10.1080/00268976.2012.683883.
Texto completo da fonteTeses / dissertações sobre o assunto "Ab initio computations"
Huntress, Mark. "An Analysis of Artificial Rhodopsin Mimics Using Multiconfigurational Ab Initio Computations". Bowling Green State University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1339875459.
Texto completo da fonteKang, Kisuk. "Designing new electrode materials for energy devices by integrating ab initio computations with experiments". Thesis, Massachusetts Institute of Technology, 2006. http://hdl.handle.net/1721.1/36213.
Texto completo da fonteIncludes bibliographical references (p. 152-161).
Utilization of Ni2+/Ni4+ double redox couple in electrochemical reactions has been tested as a way to gauge useful properties such as high capacity in electrode materials. The feasibility of a Ni2+/Ni4+ active redox couple is confirmed in a new layered electrode material, Lio.gNi045Ti5502. First principles calculations combined with experiments show that the degree of cation disordering in the material arising from both synthesis conditions and the electrochemical reaction is critical in performance of this material as the electrode. In an attempt to fully utilize Ni2+/Ni4+ double redox couple, Li2NiO2 in the Immm structure was successfully synthesized and its electrochemical behavior upon delithiation was evaluated. The material shows a high specific charge capacity of about 320 mAh/g and discharge capacity of about 240 mAh/g at the first cycle. The stability of Li2NiO2 in the Immm structure is attributed to the more favorable Li arrangement possible as compared to a Li2NiO2 structure with octahedral Ni. The electrochemical data, first principles calculation and EXAFS analysis all indicate that the orthorhombic Immm structure is rather prone to phase transformation to a close-packed layered structure during the electrochemical cycling.
(cont.) The possibility of stabilizing the orthorhombic Immm structure during the electrochemical cycling by partial substitution of Ni is also evaluated. First principles computations of some chemically substituted materials identified Pt substitution as a way of stabilizing the Li2(Ni,M)O2 composition in the Immm structure but found no elements that would likely stabilize the material upon Li removal. The second part of the thesis is focused on designing high rate capable electrode materials. We systematically investigated several of the factors that influence the migration barrier for Li motion in layered oxides with the 03 structure using first principles methods, and found that the two dominant effects are the Li slab spacing which determines the compressive stress on Li when it is in the tetrahedral site, and the electrostatic repulsion Li experiences there from the transition metal ion. The other factors investigated (non-transition metal doping, Li-metal site exchange) can be reduced to the effect they have on the electrostatic and Li-slab factor. We have used these first principles results as key strategies for increasing the rate capability of layered cathode materials and applied them to Li(NiO.5MnO.5)02, a safe, inexpensive material that has been thought to have poor intrinsic rate capability.
(cont.) Structural modification of Li(Nio.sMno.5)2 according to first principles guideline leads this novel material to retain its capacity at high rates in agreement with the theoretical predictions. The rate capability tests show that even at a 6C discharge rate (C= 280mA/g) it can deliver over 180mAh/g. The best electrochemical data published for this material shows that it can deliver about 130mAh/g at a 2C rate, and there is no data available for a rate as high as 6C. The electron microscopy shows that the particle size of this material is about two times bigger than- the conventional Li(Nio.5Mno.5)O2. This implies that with proper engineering optimization in processing (i.e. synthesis temperature, time etc.) this material can show even better rate capability.
by Kisuk Kang.
Ph.D.
Colin, Aristide. "Design and magnetic behavior of redox-switchable polynuclear complexes". Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASF093.
Texto completo da fonteAmong the large class of molecular coordination complexes, some compounds exhibit magnetic properties, given a suitable coordination environment of their metallic ions. For instance, these properties can be the single molecule magnet behavior, when there is an energy barrier to the reversal of the magnetization, or qubit properties when the degeneracy of the ground state is fully lifted. Combining these magnetic properties with others like luminescence or magnetic switchability into multifunctional materials is of interest for applications such as, data manipulation and storage, quantum information, spintronic devices, chemisensors or microthermometers. Although very promising, designing such magnetic molecular complexes that respond to external stimuli is both a synthetic and analytical challenge. Redox-active bridge ligands are well-known as building blocks to design polynuclear complexes with tunable exchange interaction between magnetic centers. Previously our group contributed to the emerging family of compounds based on the hexahydroxytripenylene (HHTP) non-innocent ligand with a trinuclear nickel-based complex showing promising magneto-redox coupled properties. The HHTP ligand is particularly interesting as it has seven theoretical redox states going, through successive monoelectronic events, from the tris-quinone to the tris-catecholate state. In this work the focus is on coordination complexes designed around the HHTP ligand. Their synthesis is developed, isolation of their different redox states is carried out and their magnetic properties are investigated in the solid state by SQUID magnetometry. The expected magnetic behavior is an on/off switch of the exchange coupling between the magnetic centers depending on the presence (or absence) of unpaired electrons on the HHTP. Trinuclear complexes of nickel ions and cobalt ions are reported along with an hexanuclear nickel HHTP dimer. The study on the different isolated redox states puts in evidence the modulation of the magnetic properties with the redox switch. The observed magneto-redox switch behavior is rationalized by ab initio calculations unveiling the electronic structure of HHTP and the internal mechanisms of spin interaction. Additionally, explorations to synthesize lanthanide-based trinuclear complexes around the HHTP and binuclear complexes around the chloroanilate ligand are reported
Wetzel, Thiele Lee. "Ab initio computational studies". Thesis, Georgia Institute of Technology, 1993. http://hdl.handle.net/1853/26023.
Texto completo da fonteMintz, Benjamin. "Reducing the Computational Cost of Ab Initio Methods". Thesis, University of North Texas, 2008. https://digital.library.unt.edu/ark:/67531/metadc9061/.
Texto completo da fonteMintz, Benjamin Wilson Angela K. "Reducing the computational cost of Ab Initio methods". [Denton, Tex.] : University of North Texas, 2008. http://digital.library.unt.edu/permalink/meta-dc-9061.
Texto completo da fonteTemelso, Berhane. "Computation of Molecular Properties at the Ab Initio Limit". Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14638.
Texto completo da fonteSchmidt, am Busch Marcel. "Ab initio computation of pKa values and redox potentials". [S.l.] : [s.n.], 2006. http://www.diss.fu-berlin.de/2006/122/index.html.
Texto completo da fonteMonari, Antonio <1976>. "Ab initio computation of electric properties and intermolecular forces". Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2007. http://amsdottorato.unibo.it/468/1/tesi.pdf.
Texto completo da fonteMonari, Antonio <1976>. "Ab initio computation of electric properties and intermolecular forces". Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2007. http://amsdottorato.unibo.it/468/.
Texto completo da fonteLivros sobre o assunto "Ab initio computations"
Ohno, Kaoru. Computational Materials Science: From Ab Initio to Monte Carlo Methods. Berlin, Heidelberg: Springer Berlin Heidelberg, 1999.
Encontre o texto completo da fonte1958-, Mattson Timothy G., American Chemical Society. Division of Computers in Chemistry. e American Chemical Society Meeting, eds. Parallel computing in computational chemistry. Washington, DC: American Chemical Society, 1995.
Encontre o texto completo da fonteOhno, Kaoru, Keivan Esfarjani e Yoshiyuki Kawazoe. Computational Materials Science: From Ab Initio to Monte Carlo Methods. Springer, 2011.
Encontre o texto completo da fonteOhno, Kaoru, Keivan Esfarjani e Yoshiyuki Kawazoe. Computational Materials Science: From Ab Initio to Monte Carlo Methods. Springer, 2018.
Encontre o texto completo da fonteOhno, Kaoru. Computational Materials Science: From Ab Initio to Monte Carlo Methods. Springer, 2019.
Encontre o texto completo da fonteComputational Materials Science: From Ab Initio to Monte Carlo Methods (Springer Series in Solid-State Sciences). Springer, 2000.
Encontre o texto completo da fonteSapse, Anne-Marie, ed. Molecular Orbital Calculations for Biological Systems. Oxford University Press, 1998. http://dx.doi.org/10.1093/oso/9780195098730.001.0001.
Texto completo da fonteNeupane, Raddha, e Tara Prasad. Quantum ESPRESSO - Easy Way to Use It for Research Project and PhD: Quantum ESPRESSO - a Tool for Ab-Initio and Density Functional Theory Based Computational Approximation and Predictions. Independently Published, 2021.
Encontre o texto completo da fonteCapítulos de livros sobre o assunto "Ab initio computations"
Hasanein, Ahmed A. "Ab Initio Computations of Polarizabilities and Hyperpolarizabilities of Atoms and Molecules". In Advances in Chemical Physics, 415–88. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470141441.ch6.
Texto completo da fonteZachariah, Michael R., e Carl F. Melius. "Bond-Additivity Correction of Ab Initio Computations for Accurate Prediction of Thermochemistry". In ACS Symposium Series, 162–75. Washington, DC: American Chemical Society, 1998. http://dx.doi.org/10.1021/bk-1998-0677.ch009.
Texto completo da fonteNovoa, J. J., J. Veciana e M. Deumal. "Crystal Engineering of Purely Organic Molecular Magnets: What can AB Initio Computations Tell Us?" In Supramolecular Engineering of Synthetic Metallic Materials, 105–25. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-5280-8_7.
Texto completo da fonteCisneros, G. A., T. A. Darden, N. Gresh, J. Pilmé, P. Reinhardt, O. Parisel e J. P. Piquemal. "Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics". In Challenges and Advances in Computational Chemistry and Physics, 137–72. Dordrecht: Springer Netherlands, 2009. http://dx.doi.org/10.1007/978-1-4020-9956-4_6.
Texto completo da fonteLewars, 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.
Texto completo da fonteLewars, 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.
Texto completo da fonteLewars, Errol G. "Ab Initio Calculations". In Computational Chemistry, 199–432. Cham: Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-51443-2_5.
Texto completo da fonteOhno, Kaoru, Keivan Esfarjani e Yoshiyuki Kawazoe. "Ab Initio Methods". In Computational Materials Science, 7–197. Berlin, Heidelberg: Springer Berlin Heidelberg, 2018. http://dx.doi.org/10.1007/978-3-662-56542-1_2.
Texto completo da fonteMaezono, Ryo. "Determining Computational Conditions". In Ab initio Calculation Tutorial, 95–120. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0919-3_4.
Texto completo da fonteMaezono, Ryo. "Sequence of Computational Procedure". In Ab initio Calculation Tutorial, 51–91. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0919-3_3.
Texto completo da fonteTrabalhos de conferências sobre o assunto "Ab initio computations"
Hautier, Geoffroy. "Prediction of new battery materials based on ab initio computations". In ELECTROCHEMICAL STORAGE MATERIALS: SUPPLY, PROCESSING, RECYCLING AND MODELLING: Proceedings of the 2nd International Freiberg Conference on Electrochemical Storage Materials. Author(s), 2016. http://dx.doi.org/10.1063/1.4961901.
Texto completo da fonteLiang, Tao, Gary Douberly e Paul Raston. "INFRARED LASER STARK SPECTROSCOPY AND AB INITIO COMPUTATIONS OF THE OH…CO COMPLEX". In 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.rh02.
Texto completo da fonteSnehalatha, M., C. Ravikumar, N. Sekar, V. S. Jayakumar, I. Hubert Joe, V. K. Vaidyan e V. S. Jayakumar. "Vibrational Spectral Studies and Ab initio Computations of a Nonlinear Food Dye Carmoisine". In PERSPECTIVES IN VIBRATIONAL SPECTROSCOPY: Proceedings of the 2nd International Conference on Perspectives in Vibrational Spectroscopy (ICOPVS 2008). AIP, 2008. http://dx.doi.org/10.1063/1.3046240.
Texto completo da fonteBrice, Joseph, Gustavo Pino, Federico Hernandez, Gary Douberly, Christopher Moradi e Christopher Leavitt. "INFRARED LASER SPECTROSCOPY AND AB INITIO COMPUTATIONS OF OH···(D2O)N COMPLEXES IN HELIUM NANODROPLETS". In 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.th05.
Texto completo da fonteKOTO, T., K. TOYOTA, K. SATO, D. SHIOMI e T. TAKUI. "EXCITED STATES OF DIOXINS AS STUDIED BY AB INITIO QUANTUM CHEMICAL COMPUTATIONS: ANOMALOUS LUMINESCENCE CHARACTERISTICS". In Proceedings of the 13th International Symposium. WORLD SCIENTIFIC, 2005. http://dx.doi.org/10.1142/9789812702203_0039.
Texto completo da fonteMarnetto, Alberto, Michele Penna, Francesco Bertazzi, Enrico Bellotti e Michele Goano. "Ab initio and full-zone k·p computations of the electronic structure of wurtzite BeO". In 2008 International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD). IEEE, 2008. http://dx.doi.org/10.1109/nusod.2008.4668216.
Texto completo da fonteKarakas, A., Z. Sofiani, Y. Ceylan, M. Taser, R. Bakalska, M. Todorova e B. Sahraoui. "Z-scan determination and ab-initio computations on third-order optical nonlinearities of a styrylquinolinium dye". In 2014 16th International Conference on Transparent Optical Networks (ICTON). IEEE, 2014. http://dx.doi.org/10.1109/icton.2014.6876645.
Texto completo da fonteTarczay, Gyorgy, Malgorzata Biczysko, Mohamed Ibrahim, Tamas Voros e Anita Schneiker. "MAPPING THE CONFORMATION SPACE OF _-PROLINE BY MATRIX-ISOLATION IR SPECTROSCOPY COMBINED WITH NIR LASER INDUCED CONFORMATIONAL CHANGE AND STATE-OF-THE-ART AB INITIO COMPUTATIONS". In 74th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2019. http://dx.doi.org/10.15278/isms.2019.ml06.
Texto completo da fonteFranke, Peter, e Gary Douberly. "SEQUENTIAL CAPTURE OF O(3P) AND HCN BY HELIUM NANODROPLETS: INFRARED SPECTROSCOPY OF THE VAN DER WAALS COMPLEX SUPPLEMENTED BY AB INITIO COMPUTATIONS OF THE POTENTIAL ENERGY SURFACE AND BOUND STATES". In 2020 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2020. http://dx.doi.org/10.15278/isms.2020.wd08.
Texto completo da fonteDiard, O. "A Multi-Scale Approach for Prediction of Irradiation Effect on RPV Steel Toughness". In ASME 2005 Pressure Vessels and Piping Conference. ASMEDC, 2005. http://dx.doi.org/10.1115/pvp2005-71710.
Texto completo da fonteRelatórios de organizações sobre o assunto "Ab initio computations"
E Wimmer, W Wolf, J Sticht, P Saxe, C Geller, R Najafabadi e G Young. Temperature-Dependent Diffusion Coefficients from ab initio Computations: Hydrogen in Nickel. Office of Scientific and Technical Information (OSTI), março de 2006. http://dx.doi.org/10.2172/881301.
Texto completo da fonte