Relevant bibliographies by topics / Ab initio computations

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  2. Dissertations / Theses
  3. Books
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Academic literature on the topic 'Ab initio computations'

Author: Grafiati
Published: 22 February 2025
Last updated: 31 July 2025

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Journal articles on the topic "Ab initio computations"

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Zhang, Zhen, Dong-Bo Zhang, Tao Sun, and Renata M. Wentzcovitch. "The Phonon Quasiparticle Approach for Anharmonic Properties of Solids." Journal of Physics: Conference Series 2207, no. 1 (2022): 012042. http://dx.doi.org/10.1088/1742-6596/2207/1/012042.

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Abstract Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate ab initio investigations of lattice anharmonicity encounter difficulties owing to the cumbersome computations. Here we introduce the phonon quasiparticle approach and review its application to various materials. This method efficiently and reliably addresses lattice anharmonicity by combining ab initio molecular dynamics and lattice dynamics calculations. Thus, in principle, it accounts for full anharmonic effects and overcomes finite-size effects typical of
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Storm, Freja E., Maria Harris Rasmussen, Kurt V. Mikkelsen, and Thorsten Hansen. "Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation." Physical Chemistry Chemical Physics 21, no. 31 (2019): 17366–77. http://dx.doi.org/10.1039/c9cp03297e.

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The construction of open-system diabatic Hamiltonians relevant for the investigation of electron transfer processes is a computational challenge. Here all relevant parameters for Redfield propagations are extracted from ab initio computations.
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Clementi, Enrico. "Ab initio computations in atoms and molecules." IBM Journal of Research and Development 44, no. 1.2 (2000): 228–45. http://dx.doi.org/10.1147/rd.441.0228.

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George, W. O., B. F. Jones, Rh Lewis, and J. M. Price. "Ab initio computations on simple carbonyl compounds." Journal of Molecular Structure 550-551 (September 2000): 281–96. http://dx.doi.org/10.1016/s0022-2860(00)00391-4.

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Re, Giuseppe Del, and Amedeo Capobianco. "MO-LCAO approach and ab initio computations." International Journal of Quantum Chemistry 106, no. 9 (2006): 2014–25. http://dx.doi.org/10.1002/qua.20971.

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Nacsa, András B., and Gábor Czakó. "Benchmark ab initio proton affinity of glycine." Physical Chemistry Chemical Physics 23, no. 16 (2021): 9663–71. http://dx.doi.org/10.1039/d1cp00376c.

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Jørgensen, Uffe Gråe. "Molecular Data for Stellar Opacities." Highlights of Astronomy 10 (1995): 576–78. http://dx.doi.org/10.1017/s1539299600012107.

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In total, 40 neutral diatomic molecules, 2 molecular ions, and 7 polyatomic molecules are known from observed photospheric stellar spectra. Line data for opacity computations (i.e., lists of line frequencies, intensities, and excitation energies) exist for 17 of these molecules, although the data are complete only for a handful of them. A detailed description of stellar photospheric molecules can be found in Tsuji (1986), and the existing opacity data have been reviewed by Jorgensen (1995).Listed line frequencies in the data bases are either the measured values, or based on computed molecular
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Lee, Sebastian J. R., J. Wayne Mullinax, and Henry F. Schaefer. "Intermolecular interactions and proton transfer in the hydrogen halide–superoxide anion complexes." Physical Chemistry Chemical Physics 18, no. 8 (2016): 6201–8. http://dx.doi.org/10.1039/c5cp05878c.

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König, G., and G. Stollhoff. "Why polyacetylene dimerizes: Results of ab initio computations." Physical Review Letters 65, no. 10 (1990): 1239–42. http://dx.doi.org/10.1103/physrevlett.65.1239.

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Shariatinia, Z., A. Sheykhpour, and M. Yousefi. "New Phosphoramidates: Spectroscopic Study and Ab Initio Computations." Phosphorus, Sulfur, and Silicon and the Related Elements 186, no. 8 (2011): 1768–81. http://dx.doi.org/10.1080/10426507.2010.532840.

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Dissertations / Theses on the topic "Ab initio computations"

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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.

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Kang, 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.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2006.<br>Includes bibliographical references (p. 152-161).<br>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 cond
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Colin, Aristide. "Design and magnetic behavior of redox-switchable polynuclear complexes." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASF093.

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Parmi la vaste classe des complexes de coordination moléculaire, certains composés présentent des propriétés magnétiques, pour un environnement de coordination approprié. Par exemple, ces propriétés incluent le comportement de molécule aimant, lorsque qu'il y a une barrière d'énergie à l'inversion de l'aimantation, ou des propriétés de bit quantique lorsque la dégénérescence de l'état fondamental est complètement levée. Combiner ces propriétés magnétiques avec d'autres, comme la luminescence ou la commutabilité magnétique dans des matériaux multifonctionnels est particulièrement intéressant. E
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Wetzel, Thiele Lee. "Ab initio computational studies." Thesis, Georgia Institute of Technology, 1993. http://hdl.handle.net/1853/26023.

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Mintz, Benjamin. "Reducing the Computational Cost of Ab Initio Methods." Thesis, University of North Texas, 2008. https://digital.library.unt.edu/ark:/67531/metadc9061/.

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In recent years, advances in computer technology combined with new ab initio computational methods have allowed for dramatic improvement in the prediction of energetic properties. Unfortunately, even with these advances, the extensive computational cost, in terms of computer time, memory, and disk space of the sophisticated methods required to achieve chemical accuracy - defined as 1 kcal/mol from reliable experimental data effectively - limits the size of molecules [i.e. less than 10-15 non-hydrogen atoms] that can be studied. Several schemes were explored to help reduce the computational co
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Mintz, 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.

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Temelso, Berhane. "Computation of Molecular Properties at the Ab Initio Limit." Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14638.

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The accuracy of a quantum chemical calculation inherently depends on the ability to account for the completeness of the one- and n-particle spaces. The size of the basis set used can be systematically increased until it reaches the complete one-particle basis set limit (CBS) while the n-particle space approaches its exact full configuration interaction (FCI) limit by following a hierarchy of electron correlation methods developed over the last seventy years. If extremely high accuracy is desired, properly correcting for very small effects such as those resulting the Born-Oppenheimer approximati
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Schmidt, 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.

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Monari, Antonio <1976&gt. "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.

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Monari, Antonio <1976&gt. "Ab initio computation of electric properties and intermolecular forces." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2007. http://amsdottorato.unibo.it/468/.

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Books on the topic "Ab initio computations"

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Ohno, Kaoru. Computational Materials Science: From Ab Initio to Monte Carlo Methods. Springer Berlin Heidelberg, 1999.

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1958-, Mattson Timothy G., American Chemical Society. Division of Computers in Chemistry., and American Chemical Society Meeting, eds. Parallel computing in computational chemistry. American Chemical Society, 1995.

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Ohno, Kaoru, Keivan Esfarjani, and Yoshiyuki Kawazoe. Computational Materials Science: From Ab Initio to Monte Carlo Methods. Springer, 2011.

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Ohno, Kaoru, Keivan Esfarjani, and Yoshiyuki Kawazoe. Computational Materials Science: From Ab Initio to Monte Carlo Methods. Springer, 2018.

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Ohno, Kaoru. Computational Materials Science: From Ab Initio to Monte Carlo Methods. Springer, 2019.

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Computational Materials Science: From Ab Initio to Monte Carlo Methods (Springer Series in Solid-State Sciences). Springer, 2000.

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Sapse, Anne-Marie, ed. Molecular Orbital Calculations for Biological Systems. Oxford University Press, 1998. http://dx.doi.org/10.1093/oso/9780195098730.001.0001.

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Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapter
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Neupane, Raddha, and 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.

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Book chapters on the topic "Ab initio computations"

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Hasanein, Ahmed A. "Ab Initio Computations of Polarizabilities and Hyperpolarizabilities of Atoms and Molecules." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470141441.ch6.

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Zachariah, Michael R., and Carl F. Melius. "Bond-Additivity Correction of Ab Initio Computations for Accurate Prediction of Thermochemistry." In ACS Symposium Series. American Chemical Society, 1998. http://dx.doi.org/10.1021/bk-1998-0677.ch009.

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Novoa, J. J., J. Veciana, and M. Deumal. "Crystal Engineering of Purely Organic Molecular Magnets: What can AB Initio Computations Tell Us?" In Supramolecular Engineering of Synthetic Metallic Materials. Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-5280-8_7.

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Cisneros, G. A., T. A. Darden, N. Gresh, et al. "Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics." In Challenges and Advances in Computational Chemistry and Physics. Springer Netherlands, 2009. http://dx.doi.org/10.1007/978-1-4020-9956-4_6.

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

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Lewars, Errol G. "Ab Initio Calculations." In Computational Chemistry. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-51443-2_5.

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Ohno, Kaoru, Keivan Esfarjani, and Yoshiyuki Kawazoe. "Ab Initio Methods." In Computational Materials Science. Springer Berlin Heidelberg, 2018. http://dx.doi.org/10.1007/978-3-662-56542-1_2.

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Maezono, Ryo. "Determining Computational Conditions." In Ab initio Calculation Tutorial. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0919-3_4.

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Maezono, Ryo. "Sequence of Computational Procedure." In Ab initio Calculation Tutorial. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0919-3_3.

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Conference papers on the topic "Ab initio computations"

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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.

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Liang, Tao, Gary Douberly, and Paul Raston. "INFRARED LASER STARK SPECTROSCOPY AND AB INITIO COMPUTATIONS OF THE OH…CO COMPLEX." In 69th International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.rh02.

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Snehalatha, M., C. Ravikumar, N. Sekar, et al. "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.

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Brice, Joseph, Gustavo Pino, Federico Hernandez, Gary Douberly, Christopher Moradi, and Christopher Leavitt. "INFRARED LASER SPECTROSCOPY AND AB INITIO COMPUTATIONS OF OH···(D2O)N COMPLEXES IN HELIUM NANODROPLETS." In 70th International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.th05.

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KOTO, T., K. TOYOTA, K. SATO, D. SHIOMI, and 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.

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Marnetto, Alberto, Michele Penna, Francesco Bertazzi, Enrico Bellotti, and 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.

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Karakas, A., Z. Sofiani, Y. Ceylan, et al. "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.

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Tarczay, Gyorgy, Malgorzata Biczysko, Mohamed Ibrahim, Tamas Voros, and 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. University of Illinois at Urbana-Champaign, 2019. http://dx.doi.org/10.15278/isms.2019.ml06.

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Diard, 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.

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Nuclear reactor pressure vessel steels are subjected to an irradiation-induced embrittlement in service and this may lead to a shift of the ductile-to-brittle transition temperature. The prediction of irradiation effect on toughness requires an accurate description of the elasto-visco-plastic behavior of irradiated steels. Recent progresses have been done to describe microstructural evolutions induced by irradiation. Ab-initio computations, molecular dynamics and discrete dislocations dynamics can predict the defects formation and the hardening induced by the dislocations – defects interaction
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Franke, Peter, and 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. University of Illinois at Urbana-Champaign, 2020. http://dx.doi.org/10.15278/isms.2020.wd08.

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Reports on the topic "Ab initio computations"

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E Wimmer, W Wolf, J Sticht, et al. Temperature-Dependent Diffusion Coefficients from ab initio Computations: Hydrogen in Nickel. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/881301.

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