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Relevant bibliographies by topics / Ab initio computations

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Academic literature on the topic 'Ab initio computations'

Author: Grafiati

Published: 22 February 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 (March 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 ab initio molecular dynamics. The validity and effectiveness of the current approach are demonstrated in the computation of thermodynamic and heat transport properties of weakly and strongly anharmonic systems.

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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 (January 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 constants obtained from fits to measured values. Attempts to compute ab initio line frequencies have so far resulted in lower accuracy than what is obtained by use of molecular constants. Published line strengths include measured values as well as ab initio values. For strong bands the ab initio intensities are as accurate as the laboratory values, whereas measured values for weak bands are generally more accurate than the ab initio values. The primary advantage of ab initio computations is therefore that the complete set of all transitions can be obtained. Exploratory studies have shown that completeness of the line data is crucial for the obtained stellar photospheric structure.As an alternative to the ab initio computations of the line intensities, fits to experimental data have been attempted. The most promising method seems to be to fit the dipole function by use of a Padé approximant. Combined with a potential fitted to experimental energy levels, such a dipole function can in principle be used to predict the complete list of band intensities and line intensities for all bands with energies up to the molecular dissociation energy. The part of the dipole function which corresponds to the largest stretching (or bending) of the molecule is the most uncertain in such fits as well as in ab initio computations. This part is responsible for most of the many weak transitions, and large uncertainties are therefore to be excepted in the computed intensities of the weak spectral bands. As these are of major importance for the stellar photospheric structure (due to their huge number and their pseudo continuous appearance in the spectrum), a particularly large effort is desirable in comparing computed intensities with laboratory data for a representative sample of weak bands. Unfortunately, only few measurements of weak bands exist.

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König, G., and G. Stollhoff. "Why polyacetylene dimerizes: Results of ab initio computations." Physical Review Letters 65, no. 10 (September 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 (August 1, 2011): 1768–81. http://dx.doi.org/10.1080/10426507.2010.532840.

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Bauschlicher, Charles W., and John W. Lawson. "Phenolic polymer–surface interactions from ab initio computations." Molecular Physics 110, no. 19-20 (May 10, 2012): 2371–80. http://dx.doi.org/10.1080/00268976.2012.683883.

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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.
Includes 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.

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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. En effet, des applications telles que la manipulation et le stockage d'information, l'information quantique, les dispositifs spintroniques, les capteurs chimiques ou les micro-thermomètres peuvent être envisagées. Bien que prometteuse, la conception de tels complexes moléculaires magnétiques répondant à des stimuli externes représente un défi à la fois au niveau de la synthèse et au niveau de l'analyse des composés. Les ligands pontants redox-actifs sont connus comme unités de construction pour la conception de complexes polynucléaires avec des interactions d'échange ajustables entre les centres magnétiques. Précédemment, notre groupe a contribué à l'émergence de la famille des composés moléculaires construits autour du ligand non-innocent hexahydroxytriphénylène (HHTP), avec un complexe trinucléaire à base de nickel montre des propriétés prometteuses pour la modulation redox du comportement magnétique. Le ligand HHTP est particulièrement intéressant car il possède sept états redox théoriques, passant, via des événements monoélectroniques successifs, de l'état tris-quinone à l'état tris-catécholate. Dans cette thèse, l'accent est mis sur les complexes de coordination conçus autour du ligand HHTP. Leur synthèse est développée, leurs différents états redox sont isolés et leurs propriétés magnétiques sont étudiées à l'état solide par magnétométrie SQUID. Le comportement magnétique attendu est une modulation on/off de l'interaction d'échange entre les centres magnétiques, en fonction de la présence (ou absence) d'électrons non appariés sur le HHTP. Des complexes trinucléaires de nickel et de cobalt, ainsi qu'un dimère hexanucléaire de nickel avec le ligand HHTP sont rapportés. L'étude des différents états redox isolés met en évidence la modulation des propriétés magnétiques par le commutateur redox. Le comportement observé de commutation du comportement magnétique via le switch redox est rationalisé par des calculs ab initio, révélant la structure électronique du HHTP et les mécanismes de l'interaction de spin en son sein. En outre, il est fait état d'explorations ayant pour but de synthétiser des complexes trinucléaires à base de lanthanides autour du ligand HHTP et des complexes binucléaires autour du ligand chloroanilate
Among 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

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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 cost while still maintaining chemical accuracy. Specifically, a study was performed to assess the accuracy of ccCA to compute atomization energies, ionization potentials, electron affinities, proton affinities, and enthalpies of formation for third-row (Ga-Kr) containing molecules. Next, truncation of the correlation consistent basis sets for the hydrogen atom was examined as a possible means to reduce the computational cost of ab initio methods. It was determined that energetic properties could be extrapolated to the complete basis set (CBS) limit utilizing a series of truncated hydrogen basis sets that was within 1 kcal/mol of the extrapolation of the full correlation consistent basis sets. Basis set truncation for the hydrogen atom was then applied to ccCA in the development of two reduced basis set composite methods, ccCA(aug) and ccCA(TB). The effects that the ccCA(aug) and ccCA(TB) methods had upon enthalpies of formation and the overall percent disk space saved as compared to ccCA was examined for the hydrogen containing molecules of the G2/97 test suite. Additionally, the Weizmann-n (Wn) methods were utilized to compute the several properties for the alkali metal hydroxides as well as the ground and excited states of the alkali monoxides anion and radicals. Finally, a multi-reference variation to the correlation consistent Composite Approach [MR-ccCA] was presented and utilized in the computation of the potential energy surfaces for the N2 and C2 molecules.

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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 approximation and the neglect of relativistic effects becomes indispensable. For a series of chemically interesting and challenging systems, we identify the limits of conventional approaches and use state-of-the-art quantum chemical methods along with large basis sets to get the “right answer for the right reasons.” First, we quantify the importance of small effects that are ignored in conventional quantum chemical calculations and manage to achieve spectroscopic accuracy (agreement of 1 cm−1 or less with experimental harmonic vibrational frequencies) for BH, CH+ and NH. We then definitively resolve the global minimum structure for Li₆ , Li₆⁺ , and Li₆- using high accuracy calculations of the binding energies, ionization potentials, electron affinities and vertical excitation spectra for the competing isomers. The same rigorous approach is used to study a series of hydrogen transfer reactions and validate the necessary parameters for the hydrogen abstraction and donation steps in the mechanosynthesis of diamondoids. Finally, in an effort to overcome the steep computational scaling of most high-level methods, a new hybrid methodology which scales as O(N⁵) but performs comparably to O(N⁶) methods is benchmarked for its performance in the equilibrium and dissociation regimes.

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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. Berlin, Heidelberg: 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. Washington, DC: 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 chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.

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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, 415–88. Hoboken, NJ, USA: 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, 162–75. Washington, DC: 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, 105–25. Dordrecht: 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, J. Pilmé, P. Reinhardt, O. Parisel, and 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.

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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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Lewars, 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.

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Ohno, Kaoru, Keivan Esfarjani, and 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.

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Maezono, 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.

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Maezono, 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.

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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. Urbana, Illinois: 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, V. S. Jayakumar, I. Hubert Joe, V. K. Vaidyan, and 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.

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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. Urbana, Illinois: 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, M. Taser, R. Bakalska, M. Todorova, and 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.

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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. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2019. http://dx.doi.org/10.15278/isms.2019.ml06.

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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. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2020. http://dx.doi.org/10.15278/isms.2020.wd08.

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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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Abstract:

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 interactions. At this level, the irradiation effect is essentially reported as an increase of the critical resolved shear stress on the crystallographic slip systems. A numerical homogenization method is proposed to predict stress-strain curves of irradiated steels from the computed critical resolved shear stress evolution. Computations of realistic 3D aggregates and classical homogenization are performed with a Finite Element code [1]. Each grain is described as a single crystal with a crystal plasticity law, which naturally introduces the irradiation effect on the slip systems activity. The resulting average response over the whole aggregate corresponds to classical stress-strain curves. A Beremin type local approach is then applied to compute the fracture toughness of irradiated CT specimens. Assuming that the local approach parameters do not depend on the irradiation level, this methodology is able to take benefits of MD and DDD results to predict the irradiation effect on RPV steels toughness.

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Reports on the topic "Ab initio computations"

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E Wimmer, W Wolf, J Sticht, P Saxe, C Geller, R Najafabadi, and G Young. Temperature-Dependent Diffusion Coefficients from ab initio Computations: Hydrogen in Nickel. Office of Scientific and Technical Information (OSTI), March 2006. http://dx.doi.org/10.2172/881301.

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