Relevant bibliographies by topics / Ab-initio simulations

Academic literature on the topic 'Ab-initio simulations'

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Published: 4 June 2021
Last updated: 20 February 2023

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Journal articles on the topic "Ab-initio simulations"

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Ogitsu, Tadashi, Joel Varley, Alexander D. DeAngelis, Kimberly Horsley, and Nicolas Gaillard. "(Invited) Integrating Ab-Initio Simulations and Experimental Characterization Methods: Towards Accelerated Chalcopyrite Materials Development for Hydrogen Production." ECS Meeting Abstracts MA2018-01, no. 31 (April 13, 2018): 1855. http://dx.doi.org/10.1149/ma2018-01/31/1855.

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Recent development of ab-initio simulation and experimental characterization techniques enabled us to obtain information that is crucial for accelerated materials development for sustainable energy solutions. In this presentation, we will particularly focus on some of the most complex problems currently facing hydrogen production technology and how these ab-initio simulations can be used to gain insights about them. Taking what we know from ab-initio simulations we can then validate multiple and independent experimental results to provide a theoretically grounded interpretation. This cross-validation between theory and experiment is one of the capabilities that the new HydroGEN consortium (h2awsm.org), established under DOE EERE, provides to scientific community. As the use examples, we will discuss about an effective use of ab-initio simulations for development of high performance materials for a photoelectrochemical hydrogen production device. We emphasize an importance on the comprehensive use of ab-initio simulations on multiple aspects of materials developments, such as usable synthesis conditions, detrimental defect formation for a given synthesis condition, and the consequential saturation of open circuit voltage. We emphasize that systematic comparisons between the multiple aspects of theory and experiment are important for rapid materials development procedure via effective identification of the roadblocks. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded by the U. S. Department of Energy, Office of Energy Efficiency & Renewable Energy (EERE).
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Gu, Hong-Yang, Weiguo Gao, and Xin-Gao Gong. "Hyperdynamics simulations with ab initio forces." Journal of Chemical Physics 154, no. 21 (June 7, 2021): 214112. http://dx.doi.org/10.1063/5.0047669.

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Osborn, Tim H., Amir A. Farajian, Olga V. Pupysheva, Rachel S. Aga, and L. C. Lew Yan Voon. "Ab initio simulations of silicene hydrogenation." Chemical Physics Letters 511, no. 1-3 (July 2011): 101–5. http://dx.doi.org/10.1016/j.cplett.2011.06.009.

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Knoop, Florian, Thomas Purcell, Matthias Scheffler, and Christian Carbogno. "FHI-vibes: Ab Initio Vibrational Simulations." Journal of Open Source Software 5, no. 56 (December 2, 2020): 2671. http://dx.doi.org/10.21105/joss.02671.

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Baty, Samuel R., Leonid Burakovsky, and Daniel Errandonea. "Ab Initio Phase Diagram of Copper." Crystals 11, no. 5 (May 12, 2021): 537. http://dx.doi.org/10.3390/cryst11050537.

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Copper has been considered as a common pressure calibrant and equation of state (EOS) and shock wave (SW) standard, because of the abundance of its highly accurate EOS and SW data, and the assumption that Cu is a simple one-phase material that does not exhibit high pressure (P) or high temperature (T) polymorphism. However, in 2014, Bolesta and Fomin detected another solid phase in molecular dynamics simulations of the shock compression of Cu, and in 2017 published the phase diagram of Cu having two solid phases, the ambient face-centered cubic (fcc) and the high-PT body-centered cubic (bcc) ones. Very recently, bcc-Cu has been detected in SW experiments, and a more sophisticated phase diagram of Cu with the two solid phases was published by Smirnov. In this work, using a suite of ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology, which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase boundaries, we refine the phase diagram of Smirnov. We calculate the melting curves of both fcc-Cu and bcc-Cu and obtain an equation for the fcc-bcc solid–solid phase transition boundary. We also obtain the thermal EOS of Cu, which is in agreement with experimental data and QMD simulations. We argue that, despite being a polymorphic rather than a simple one-phase material, copper remains a reliable pressure calibrant and EOS and SW standard.
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Tat, Pham Van, and Ulrich K. Deiters. "Thermodynamic Properties of Vapor-Liquid Equilibria from Monte-Carlo Simulation using ab initio Intermolecular Potentials of Systems H2-H2 and F2-F2." Zeitschrift für Physikalische Chemie 233, no. 4 (April 24, 2019): 493–525. http://dx.doi.org/10.1515/zpch-2018-1260.

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Abstract In this work, we have been carried out GEMC-NVT simulations in the temperature range 18 K–32 K for fluid hydrogen and in range 60 K–140 K for fluid fluorine using four our developed ab initio 5-site intermolecular potentials for dimers H2-H2 and F2-F2, respectively. The thermodynamic properties of vapor-liquid equilibria and the critical points of fluids hydrogen and fluorine were calculated with the obtained densities of coexisting phases and vapor pressures. The simulation results drived from ab initio pair potentials were compared with those from ab initio potential plus three-body Axilrod-Teller potential and experimental data as well as those from Monte Carlo simulation using Lennard-Jones potentials, Deiters equation of state (D1-EOS) and Benedict-Webb-Rubin equation of state (EOS) reported in the literature.
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Durandurdu, Murat. "Amorphous zirconia: ab initio molecular dynamics simulations." Philosophical Magazine 97, no. 16 (February 23, 2017): 1334–45. http://dx.doi.org/10.1080/14786435.2017.1296201.

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Hug, Susanna, Graeme K. Hunter, Harvey Goldberg, and Mikko Karttunen. "Ab initio simulations of peptide-mineral interactions." Physics Procedia 4 (2010): 51–60. http://dx.doi.org/10.1016/j.phpro.2010.08.008.

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Ponga, Mauricio, Kaushik Bhattacharya, and Michael Ortiz. "Large scale ab-initio simulations of dislocations." Journal of Computational Physics 407 (April 2020): 109249. http://dx.doi.org/10.1016/j.jcp.2020.109249.

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Hammerich, A. D., V. Buch, and F. Mohamed. "Ab initio simulations of sulfuric acid solutions." Chemical Physics Letters 460, no. 4-6 (July 2008): 423–31. http://dx.doi.org/10.1016/j.cplett.2008.06.053.

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Dissertations / Theses on the topic "Ab-initio simulations"

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Hasnip, Philip James. "Ab initio simulations of transition metal surfaces." Thesis, University of Cambridge, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.272735.

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Adams, Donat Jozsef. "Ab initio simulations of Earth forming minerals /." kostenfrei, 2007. http://e-collection.ethbib.ethz.ch/view/eth:30017.

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Astala, Roope Kalle. "Ab initio simulations of defects in strontium titanate." Thesis, University of Cambridge, 2003. https://www.repository.cam.ac.uk/handle/1810/251864.

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Prasongkit, Jariyanee. "Molecular Electronics : Insight from Ab-Initio Transport Simulations." Doctoral thesis, Uppsala universitet, Materialteori, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-160474.

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This thesis presents the theoretical studies of electronic transport in molecular electronic devices. Such devices have been proposed and investigated as a promising new approach that complements conventional silicon-based electronics. To design and fabricate future nanoelectronic devices, it is essential to understand the conduction mechanism at a molecular or atomic level. Our approach is based on the non-equilibrium Green's function method (NEGF) combined with density functional theory (DFT). We apply the method to study the electronic transport properties of two-probe systems consisting of molecules or atomic wires sandwiched between leads. A few molecular electronic devices are characterized; namely, conducting molecular wires, molecular switches and molecular recognition sensors. The considered applications are interconnection of different nanoelectronic units with cumulene molecular wires; adding switching functionality to the molecular connectors by applying stress to the CNT-cumulene-CNT junction or by introducing phthalocyanine unit; sensing of individual nucleotides, e.g., for DNA sequencing applications. The obtained results provide useful insights into the electron transport properties of molecules. Several interesting and significant features are analyzed and explained in particular such as, level pinning, negative differential resistance, interfering of conducting channels etc.
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Craig, M. "Ab initio simulations of minerals using localised basis sets." Thesis, University of Cambridge, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.598117.

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I have applied the recently developed ab initio simulation code, SIESTA, to a variety of studies of mineral systems. The code is designed to be capable of linear scaling, and promises the ability to simulate systems much larger than other ab initio methods. The SIESTA code is used in several studies of cation ordering to calculate small energy differences between structures in which cations are rearranged. The results are compared to those given by other ab initio methods, and by empirical potentials. SIESTA is found to be a useful tool, capable of improving on the accuracy of empirical potential methods, but able to tackle larger systems than traditional ab initio techniques. A study of the high-pressure phase transition in cristobalite is also used as a comparison between SIESTA and other methods. This study shows SIESTA to be capable of giving results comparable to the best ab initio methods, and the quality of results that can be expected at varying levels of convergence are demonstrated. A study of the adsorption of an adenine monolayer on a graphite surface demonstrates the ability of the code to perform calculations on a large unit cell practically, and illustrates some of the issues related to the Basis Set Superposition Error (BSSE) that is a disadvantage of the SIESTA method. A wide general study of adsorption of organic molecules on clay mineral surfaces shows some trends in binding energies of different molecules and cations, and considers the effect of absorbed water on the binding of a molecule. The practical utility of ab initio calculations for this type of study is demonstrated, raising the possibility of future work to fully understand the complex and environmentally important interactions between organic pollutant molecules and clay in soils.
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Kochman, Michal. "Ab initio simulations of reactions occurring in molecular crystals." Thesis, University of Edinburgh, 2014. http://hdl.handle.net/1842/8906.

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Although the solid state may not usually be thought of as an environment suitable for chemical reactions under mild conditions, a growing number of organic compounds are known to undergo interesting and, in many cases, practically useful chemistry in the molecular crystal phase. Of particular interest are photochemical reactions occurring in molecular crystals, which possess a number of characteristic features that make them attractive to study using the methods of theoretical chemistry. Firstly, molecular packing and steric effects strongly influence the mechanistic course of reactions in the crystal phase, which in some cases enables clean and controllable chemistry, including synthetic reactions as well as reversibly switchable isomerisations accompanied by a change of the macroscopic properties of the crystal, such as shape and colour. Secondly, in part due to their fast (subpicosecond) timescales and relatively low conversion rates (of the order of a few per cent), many of these reactions present challenges to experimental techniques, which computer simulation methods are uniquely positioned to overcome. Finally, these systems lend themselves well to simulation using a hybrid combination of two ab initio electronic structure methods, one of which is used to describe the electronic excitation of a reactive molecule while the other is applied to the surrounding bulk lattice. This thesis describes the computational modelling of two such reactions: the syn-anti photoisomerisation of 7-(2-pyridyl)indole and the reversible cis-enol⇄trans-keto photoisomerisation of N-salicylidene-2-chloroaniline. The solid-state mechanisms and rates of both reactions are computed using the TD-DFT/DFT hybrid method, in the latter case validating a previously postulated reaction mechanism. Furthermore, the thermal (ground-state) tautomerisation reaction in the photochromic and non-photochromic polymorphs of N-salicylidene-2-chloroaniline is investigated through calculations at the DFT level of theory. The results of these calculations indicate that both polymorphs are thermochromic, but tautomeric equilibrium in the non-photochromic polymorph is more sensitive to temperature than in the photochromic polymorph. Additionally, a critical assessment is presented of the accuracy of the various emphab initio methods employed throughout this work.
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Bhandari, Ghadendra B. "Synthesis and AB-Initio Simulations of Colloidal PBS Nanosheets." Bowling Green State University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1403519605.

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Musella, Riccardo. "Ab initio simulations of MgO and MgSiO3 for planetary modelling." Sorbonne Paris Cité, 2016. http://www.theses.fr/2016USPCC052.

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Les intérieurs des exoplanètes représentent un domaine au carrefour de la planétologie, de la physique des hautes pressions et de l'astronomie. Les observations semblent indiquer que les planètes rocheuses sont les plus nombreuses. Cependant, avec les technologies actuelles, les planètes de type-Terre sont encore difficilement détectables et seuls de nouveaux programmes scientifiques pourront atteindre la précision nécessaire permettant obtenir un échantillon non biaisé de planète de type Terre. À present, les exoplanètes les plus similaires à la Terre sont presque toutes des planètes rocheuses massives, appelées super-Terres. Dans ce travail, nous avons étudié les composés MgO, MgSiO3 et Fe qui constituent les intérieurs des super-Terres et probablement les coeurs des planètes géantes. Recréer en laboratoire les conditions thermodynamiques que l'on rencontre à l'intérieur de ces corps représente un vrai défi. Dans certains cas, le seul outil disponible est fourni par les simulation numériques. Nous avons utilisé la dynamique moléculaire ab initio sur les composés MgO (jusqu'à —10 TPa) et MgSiO3 (jusqu'à —2 TPa) afin d'obtenir leurs équations d'état, courbe de fusion, métallisation etc. . . Pour Fe nous avons utilisé la dynamique moléculaire sans orbitales afin d'étendre la courbe de fusion jusqu'à —100 TPa. Les résultats que nous avons obtenus pourront donc être utilisés dans le futur pour construire des modèles de planètes plus précis. Les courbes de fusion calculées dans ce travail auront également un fort impact sur les modèles planétaires
The interiors of exosolar planets represent a new fertile field at the interface of planetary science, high pressure physics and astronomy. The observations seem to indicate that rocky planets are the most numerous. Nevertheless, with the current technology, Earth-like planets are still hardly detectable and only new scientific programs could bring enough accuracy to obtain an unbiased sample of Earth-like objects. At present time, the characterized exoplanets more similar to the Earth are massive rocky planets, dubbed super-Earths. In this thesis, we have studied MgO, MgSiO3 and Fe compounds which are the main constituents of the deep interiors of massive rocky planets and possibly of cores of giant planets. The thermodynamic conditions inside these objects are very challenging to reproduce in laboratory; numerical simulations are sometimes the only available tool to explore the phase diagram of the minerais at such extreme conditions. We used ab initio molecular dynamics to provide data on MgO (up to pressure -10 TPa) and MgSiO3 (up to pressure -2 TPa) such as the equation of state, the melting line, the metallization etc. . . For Fe we used the orbital free molecular dynamics in order to extend the iron melting line up to -100 TPa. Our ab initio EOS tables obtained for MgO and MgSiO3 could be used to improve the models of massive exoplanets including aspects such as the influences of phase transitions, of time-evolution and a complete description of the thermal state. Also, the melting lines calculated for MgO, MgSiO3 and Fe may have a strong impact on these models. What language could be considered as their own? For them, when did French cease to be a foreign language ? More generally, what remains of an author who has chosen to express himself in another language?
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Osborn, Tim H. "Ab Initio Simulations of Hydrogen and Lithium Adsorption on Silicene." Wright State University / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=wright1283177822.

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Wang, JinJin. "Growth mechanisms of single-walled carbon nanotubes by ab-initio simulations." Thesis, University of Cambridge, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.607748.

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Books on the topic "Ab-initio simulations"

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Sahli, Beat. Ab initio molecular dynamics simulation of diffusion in silicon. Konstanz: Hartung-Gorre, 2007.

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Jürg, Hutter, ed. Ab initio molecular dynamics: Basic theory and advanced methods. Cambridge: Cambridge University Press, 2009.

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O'Regan, David D. Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-23238-1.

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Allen, Michael P., and Dominic J. Tildesley. Quantum simulations. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0013.

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This chapter covers the introduction of quantum mechanics into computer simulation methods. The chapter begins by explaining how electronic degrees of freedom may be handled in an ab initio fashion and how the resulting forces are included in the classical dynamics of the nuclei. The technique for combining the ab initio molecular dynamics of a small region, with classical dynamics or molecular mechanics applied to the surrounding environment, is explained. There is a section on handling quantum degrees of freedom, such as low-mass nuclei, by discretized path integral methods, complete with practical code examples. The problem of calculating quantum time correlation functions is addressed. Ground-state quantum Monte Carlo methods are explained, and the chapter concludes with a forward look to the future development of such techniques particularly to systems that include excited electronic states.
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Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: The Virtual Laboratory Approach. Wiley & Sons, Incorporated, John, 2010.

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Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2009.

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Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2012.

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Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2010.

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Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2009.

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Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2009.

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Book chapters on the topic "Ab-initio simulations"

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Parrinello, M. "Ab Initio Molecular Dynamics." In Molecular Dynamics Simulations, 151–56. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84713-4_13.

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Rapaport, D. C. "Ab Initio Hydrodynamics via Atomistic Simulation." In Molecular Dynamics Simulations, 139–48. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84713-4_12.

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Ángyán, János G., Drew Parsons, and Yannick Jeanvoine. "Ab Initio Simulations of Zeolite Reactivity." In Theoretical Aspects of Heterogeneous Catalysis, 77–108. Dordrecht: Springer Netherlands, 2001. http://dx.doi.org/10.1007/0-306-47667-3_4.

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Aliano, Antonio, Giancarlo Cicero, Hossein Nili, Nicolas G. Green, Pablo García-Sánchez, Antonio Ramos, Andreas Lenshof, et al. "Ab Initio DFT Simulations of Nanostructures." In Encyclopedia of Nanotechnology, 11–17. Dordrecht: Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-90-481-9751-4_243.

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Menezes, Vivian Machado de, and Ivi Valentini Lara. "Ab Initio Simulations of Carboxylated Nanomaterials." In 21st Century Nanoscience – A Handbook, 17–1. Boca Raton, Florida : CRC Press, [2020]: CRC Press, 2019. http://dx.doi.org/10.1201/9780367333003-17.

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Mazzola, Guglielmo, and Sandro Sorella. "Accelerated Molecular Dynamics for Ab Initio Electronic Simulations." In Handbook of Materials Modeling, 545–64. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-319-44677-6_46.

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Catti, Michele. "AB Initio Lcao Periodic Simulations of Crystal Properties." In Microscopic Properties and Processes in Minerals, 351–70. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4465-0_15.

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Mazzola, Guglielmo, and Sandro Sorella. "Accelerated Molecular Dynamics for Ab Initio Electronic Simulations." In Handbook of Materials Modeling, 1–20. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-42913-7_46-1.

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Mazzola, Guglielmo, and Sandro Sorella. "Accelerated Molecular Dynamics for Ab Initio Electronic Simulations." In Handbook of Materials Modeling, 1–20. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-319-42913-7_46-2.

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Corongiu, G., M. Aida, M. F. Pas, and E. Clementi. "Molecular Dynamics Simulations with ab initio Interaction Potentials." In Modem Techniques in Computational Chemistry: MOTECC-91, 847–919. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3032-5_21.

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Conference papers on the topic "Ab-initio simulations"

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Clementi, Enrico, and Giorgina Corongiu. "Extrapolations on Ab Initio Computational Chemistry." In Advances in biomolecular simulations. AIP, 1991. http://dx.doi.org/10.1063/1.41358.

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Quandt, Alexander, and Robert Warmbier. "Ab initio simulations of optical materials." In 2014 16th International Conference on Transparent Optical Networks (ICTON). IEEE, 2014. http://dx.doi.org/10.1109/icton.2014.6876588.

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Madden(, Paul A., James Penman, and Ettore Fois. "Ab Initio Molecular Dynamics Applied to Molecular Systems." In Advances in biomolecular simulations. AIP, 1991. http://dx.doi.org/10.1063/1.41316.

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Luisier, Mathieu, Fabian Ducry, Mohammad Hossein, Bani-Hashemian, Sascha Bruck, Mauro Calderara, and Olaf Schenk. "Advanced Algorithms for Ab-initio Device Simulations." In 2018 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). IEEE, 2018. http://dx.doi.org/10.1109/sispad.2018.8551711.

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Nelayev, Vladislav V., and Krishna N. Dovzhik. "Ab initio simulation of magnetically functionalized carbon nanotubes." In Nano-Design, Technology, Computer Simulations, edited by Alexander I. Melker and Vladislav V. Nelayev. SPIE, 2008. http://dx.doi.org/10.1117/12.836162.

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Viviani, W., J. L. Rivail, and I. G. Csizmadia. "Ab Initio SCF Calculations on Conformational Space of Peptide Models." In Advances in biomolecular simulations. AIP, 1991. http://dx.doi.org/10.1063/1.41333.

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Han, Jiahua, and Hongtan Liu. "AB Initio Simulation on Grotthuss Mechanism." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-81340.

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Ab initio simulations on Grotthuss mechanism have been carried out. Using the simulation results together with the existing experimental data, all the popular propositions for Grotthuss mechanism, including the one recently proposed by Noam [1], have been checked. Combining with the charge distribution calculation and the movement of the positive charge center inside the protonated water cluster during the proton diffusion process, only one mechanism is shown probable, while all the other proposed mechanisms are excluded. According to this probable mechanism, the high mobility of proton inside water is caused by the high diffusion rate of H5O2+, while the diffusion of H5O2+ is mainly induced by the thermal movement of water molecules at the second solvation shell of H5O2+ cation and the Zundel polarization inside the cation ion. Furthermore, the external field and thermo-dynamic effects play important roles during the transport process by affecting the reorientation of water molecules at the neighborhood of the second solvation shell of H5O2+ to induce the Zundel polarization and by providing the energy for the cleavage of the hydrogen bond between a newly formed water molecule and H5O2+. Because the weight (fraction) of H5O2+ among protonated water clusters decreases as temperature increases, this proposed mechanism is considered to play the dominant role only when temperature is below 572 K, above which, protons transport by other mechanisms become dominant.
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Hall, Kyle Wm, Edelsys Codorniu-Hernandez, Peter G. Kusalik, and Sheelagh Carpendale. "ERICAs: Enabling insights into ab initio Molecular Dynamics simulations." In 2015 IEEE Pacific Visualization Symposium (PacificVis). IEEE, 2015. http://dx.doi.org/10.1109/pacificvis.2015.7156364.

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Bruck, S., M. Calderara, M. H. Bani-Hashemian, J. VandeVondele, and M. Luisier. "Towards ab-initio simulations of nanowire field-effect transistors." In 2014 International Workshop on Computational Electronics (IWCE). IEEE, 2014. http://dx.doi.org/10.1109/iwce.2014.6865831.

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Meissner, Ulf-G. "Clustering in nuclei from ab initio nuclear lattice simulations." In The 8th International Workshop on Chiral Dynamics. Trieste, Italy: Sissa Medialab, 2016. http://dx.doi.org/10.22323/1.253.0038.

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Reports on the topic "Ab-initio simulations"

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Kulakhmetov, Marat, Alina Alexeenko, and Daniel J. Rader. Upscaling ab-initio chemistry models to non-equilibrium flow simulations. Office of Scientific and Technical Information (OSTI), September 2015. http://dx.doi.org/10.2172/1221867.

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Woodward, Christopher, and James Lill. Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys (Preprint). Fort Belvoir, VA: Defense Technical Information Center, October 2011. http://dx.doi.org/10.21236/ada553357.

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Krasko, Genrich L. A New Virial-Theorem-Based Semi-Ab-Initio Method for Atomistic Simulations. Fort Belvoir, VA: Defense Technical Information Center, September 1999. http://dx.doi.org/10.21236/ada370409.

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Wang, Lin-Wang. HPC4Mfg with Samsung: Making semiconductor devices cool through HPC ab initio simulations. Office of Scientific and Technical Information (OSTI), May 2020. http://dx.doi.org/10.2172/1617376.

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Andersson, Anders, and Chao Jiang. Predicting thermodynamic and thermophysical properties of molten chloride salts from ab-initio and classical molecular dynamics simulations. Office of Scientific and Technical Information (OSTI), August 2021. http://dx.doi.org/10.2172/1813811.

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Cheng, Hai-Ping. 360⁰ -View of Quantum Theory and Ab Initio Simulation at Extreme Conditions: 2014 Sanibel Symposium. Office of Scientific and Technical Information (OSTI), September 2016. http://dx.doi.org/10.2172/1315303.

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Senkov, O. N., and Y. Q. Cheng. Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint). Fort Belvoir, VA: Defense Technical Information Center, August 2012. http://dx.doi.org/10.21236/ada566094.

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