Relevant bibliographies by topics / Ab-initio molecular dynamics simulation

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  2. Dissertations / Theses
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Academic literature on the topic 'Ab-initio molecular dynamics simulation'

Author: Grafiati
Published: 5 June 2025
Last updated: 2 August 2025

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Journal articles on the topic "Ab-initio molecular dynamics simulation"

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Yamamoto, Jun-ichi. "Ab initio molecular dynamics simulation on reaction." Journal of Molecular Structure: THEOCHEM 957, no. 1-3 (2010): 55–60. http://dx.doi.org/10.1016/j.theochem.2010.07.008.

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Peng, Jie, and Liping Wang. "The study of the convergence conditions of the deep-learning method in the Li10GeP2S12 solid state electrolyte system." Journal of Physics: Conference Series 2713, no. 1 (2024): 012071. http://dx.doi.org/10.1088/1742-6596/2713/1/012071.

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Abstract The ionic conductivity of solid-state electrolytes at room temperature is crucial for commercializing lithium-ion batteries with solid-state electrolytes. Ab initio methods encounter a challenge due to their substantial computational resource demands. Classical molecular dynamics methods, on the other hand, are suitable for large-scale systems with simulation times reaching the nanosecond scale. However, they rely on empirical parameters in force fields, limiting their use to systems with well-established and extensively validated parameters, which is a constraint in studying new mate
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JUN, S., S. PENDURTI, I. H. LEE, S. Y. KIM, H. S. PARK, and Y. H. KIM. "ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS." International Journal of Applied Mechanics 01, no. 03 (2009): 469–82. http://dx.doi.org/10.1142/s1758825109000277.

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Action-derived molecular dynamics (ADMD) is a numerical method to search for minimum-energy dynamic pathways on the potential-energy surface of an atomic system. The method is based on Hamilton's least-action principle and has been developed for problems of activated processes, rare events, and long-time simulations. In this paper, ADMD is further extended to incorporate ab initio total-energy calculations, which enables the detailed electronic analysis of transition states as well as the exploration of energy landscapes. Three numerical examples are solved to demonstrate the capability of thi
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Kolev, S., I. Balchev, K. Cvetkov, S. Tinchev, and T. Milenov. "Ab-Initio Molecular Dynamics Simulation of Graphene Sheet." Journal of Physics: Conference Series 780 (January 2017): 012014. http://dx.doi.org/10.1088/1742-6596/780/1/012014.

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Zhu, X. F., and L. F. Chen. "Ab initio molecular-dynamics simulation of liquid alloys." Physica B: Condensed Matter 403, no. 18 (2008): 3302–6. http://dx.doi.org/10.1016/j.physb.2008.04.025.

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Krynski, M., W. Wrobel, J. R. Dygas та ін. "Ab-initio molecular dynamics simulation of δ-Bi3YO6". Solid State Ionics 245-246 (вересень 2013): 43–48. http://dx.doi.org/10.1016/j.ssi.2013.05.015.

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Galli, G., and M. Parrinello. "Ab initio molecular dynamics simulation of molten KSi." Journal of Physics: Condensed Matter 2, S (1990): SA227—SA231. http://dx.doi.org/10.1088/0953-8984/2/s/033.

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Ghatee, Mohammad Hadi, and Younes Ansari. "Ab initio molecular dynamics simulation of ionic liquids." Journal of Chemical Physics 126, no. 15 (2007): 154502. http://dx.doi.org/10.1063/1.2718531.

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Paquet, Eric, and Herna L. Viktor. "Computational Methods for Ab Initio Molecular Dynamics." Advances in Chemistry 2018 (April 29, 2018): 1–14. http://dx.doi.org/10.1155/2018/9839641.

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Ab initio molecular dynamics is an irreplaceable technique for the realistic simulation of complex molecular systems and processes from first principles. This paper proposes a comprehensive and self-contained review of ab initio molecular dynamics from a computational perspective and from first principles. Quantum mechanics is presented from a molecular dynamics perspective. Various approximations and formulations are proposed, including the Ehrenfest, Born–Oppenheimer, and Hartree–Fock molecular dynamics. Subsequently, the Kohn–Sham formulation of molecular dynamics is introduced as well as t
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Büchel, Ralf, Luis Álvarez, Jan Grage, Dominykas Maniscalco, and Irmgard Frank. "On the Simulation of Photoreactions Using Restricted Open-Shell Kohn–Sham Theory." Molecules 29, no. 18 (2024): 4509. http://dx.doi.org/10.3390/molecules29184509.

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It is a well-established standard to describe ground-state chemical reactions at an ab initio level of multi-electron theory. Fast reactions can be directly simulated. The most widely used approach is density functional theory for the electronic structure in combination with molecular dynamics for the nuclear motion. This approach is known as ab initio molecular dynamics. In contrast, the simulation of excited-state reactions at this level of theory is significantly more difficult. It turns out that the self-consistent solution of the Kohn–Sham equations is not easily reached in excited-state
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Dissertations / Theses on the topic "Ab-initio molecular dynamics simulation"

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Sahli, Beat. "Ab initio molecular dynamics simulation of diffusion in silicon /." Zürich : ETH, 2006. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=16888.

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Sahli, Beat. "Ab initio molecular dynamics simulation of diffusion in silicon /." Konstanz : Hartung-Gorre, 2007. http://www.loc.gov/catdir/toc/fy0804/2007481782.html.

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Blumberger, Jochen. "Ab-initio molecular dynamics simulation of redox reactions in aqueous solution." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.616223.

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Lukinov, Tymofiy. "Computer simulation of materialsunder extreme conditions." Doctoral thesis, KTH, Kondenserade materiens teori, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-188146.

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Extreme conditions allow us to reveal unusual material properties. At the same time an experimental approach is di-cult under such conditions. Capabilities of a theoretical approach based on simplied models are limited. This explainsa wide application of computer simulations at extreme conditions. My thesis is concerned with computer simulations undersuch a conditions. I address such problems as melting, solidsolid phase transitions, shockwave impact on material properties and chemical reactions under extreme conditions. We addressed these problems to facilitate simulations of phase transition
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Altschäffel, Jan [Verfasser]. "Ab initio molecular dynamics simulations of molecular scattering from metal(111) surfaces / Jan Altschäffel." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2021. http://nbn-resolving.de/urn:nbn:de:gbv:7-21.11130/00-1735-0000-0008-58F1-5-3.

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More, Joshua N. "Algorithms and computer code for ab initio path integral molecular dynamics simulations." Thesis, University of Oxford, 2015. https://ora.ox.ac.uk/objects/uuid:b8ca7471-21e3-4240-95b1-8775e5d6c08f.

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This thesis presents i-PI, a new path integral molecular dynamics code designed to capture nuclear quantum effects in ab initio electronic structure calculations of condensed phase systems. This software has an implementation of estimators used to calculate a wide range of static and dynamical properties and of state-of-the-art techniques used to increase the computational efficiency of path integral simulations. i-PI has been designed in a highly modular fashion, to ensure that it is as simple as possible to develop and implement new algorithms to keep up with the research frontier, and so th
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Cassone, Giuseppe. "Ab initio molecular dynamics simulations of H-bonded systems under an electric field." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066061/document.

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Malgré le mécanisme de base du transport protonique (PT) dans l'eau ait été proposé en 1806, à ce jour il n'existe pas de théorie complète qui décrive la protolyse. Ce phénomène est à la base du fonctionnement des batteries à hydrogène et de nombreux processus biologiques. Grâce à la technique de dynamique moléculaire Car-Parrinello (CPMD) et à l'aide de l'application d'un champ electrique (EF), une partie de cette thèse a été consacrée à l'étude du PT dans deux phase de la glace: la phase Ih et sa contrepartie ferroélectrique, la glace XI. Certains mécanismes ont été révélés: le rôle joué par
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Cassone, Giuseppe. "Ab initio molecular dynamics simulations of H-bonded systems under an electric field." Electronic Thesis or Diss., Paris 6, 2016. http://www.theses.fr/2016PA066061.

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Malgré le mécanisme de base du transport protonique (PT) dans l'eau ait été proposé en 1806, à ce jour il n'existe pas de théorie complète qui décrive la protolyse. Ce phénomène est à la base du fonctionnement des batteries à hydrogène et de nombreux processus biologiques. Grâce à la technique de dynamique moléculaire Car-Parrinello (CPMD) et à l'aide de l'application d'un champ electrique (EF), une partie de cette thèse a été consacrée à l'étude du PT dans deux phase de la glace: la phase Ih et sa contrepartie ferroélectrique, la glace XI. Certains mécanismes ont été révélés: le rôle joué par
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Sulpizi, Marialore. "Ab initio studies of targets for pharmaceutical intervention." Doctoral thesis, SISSA, 2001. http://hdl.handle.net/20.500.11767/4280.

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In this thesis we further explore the capability of first principle methods to provide insights on drug/target interactions in different contexts. In the first part of this work, we address the issue whether OFT methods can be used as a potential tool for drug-screening. First principle calculations are particularly interesting for screening the energetics of drug/target interactions, as they do not involve the painstaking procedure of developing each set of new parameters for each novel drug. In this context, we use ab initio_ methods as a novel tool to determine a scoring function in a
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Chen, Chi-Yuan. "Ab Initio Molecular Dynamics Simulation of Proton Transfer in Imidazole: An Atom-Centered Density Matrix Propagation (ADMP) Approach." Cincinnati, Ohio : University of Cincinnati, 2006. http://www.ohiolink.edu/etd/view.cgi?acc%5Fnum=ucin1141281810.

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Thesis (M.S.)--University of Cincinnati, 2006.<br>Title from electronic thesis title page (viewed Apr. 24, 2006). Includes abstract. Keywords: ADMP, proton, ONIOM, imidazole. Includes bibliographical references.
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Books on the topic "Ab-initio molecular dynamics simulation"

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

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

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Hinchliffe, Alan. Ab initio determination of molecular properties. A. Hilger, 1987.

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

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

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Tsutsumi, Takuro. Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-7321-7.

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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, 2009.

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Book chapters on the topic "Ab-initio molecular dynamics simulation"

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Parrinello, M. "Ab Initio Molecular Dynamics." In Molecular Dynamics Simulations. 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. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84713-4_12.

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Kamiyama, H., K. Ohno, Y. Maruyama, and Y. Kawazoe. "Ab-Initio Molecular Dynamics Simulation of C60." In Physics and Chemistry of Finite Systems: From Clusters to Crystals. Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-017-2645-0_185.

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Galli, Giulia, and Michele Parrinello. "Ab-Initio Molecular Dynamics: Principles and Practical Implementation." In Computer Simulation in Materials Science. Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3546-7_13.

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Sprik, M. "AB Initio Molecular Dynamics Simulation of Condensed Molecular Systems." In Electrical and Related Properties of Organic Solids. Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5790-2_23.

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Andreoni, W., P. Ballone, R. Car, and M. Parrinello. "Ab-Initio Molecular Dynamics Simulation of Alkali-Metal Microclusters." In Atomistic Simulation of Materials. Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5703-2_9.

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Gross, A. "Ab initio Molecular Dynamics Simulations of Reactions at Surfaces." In Computer Simulation of Materials at Atomic Level. Wiley-VCH Verlag GmbH & Co. KGaA, 2005. http://dx.doi.org/10.1002/3527603107.ch18.

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Lorenz, Chris, and Nikos L. Doltsinis. "Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”." In Handbook of Computational Chemistry. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-0711-5_7.

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Lorenz, Chris, and Nikos L. Doltsinis. "Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”." In Handbook of Computational Chemistry. Springer Netherlands, 2015. http://dx.doi.org/10.1007/978-94-007-6169-8_7-2.

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Lorenz, Chris, and Nikos L. Doltsinis. "Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”." In Handbook of Computational Chemistry. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-27282-5_7.

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Conference papers on the topic "Ab-initio molecular dynamics simulation"

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Li, Jianxiong, Boyang Li, Zhuoqiang Guo, et al. "Scaling Molecular Dynamics with ab initio Accuracy to 149 Nanoseconds per Day." In SC24: International Conference for High Performance Computing, Networking, Storage and Analysis. IEEE, 2024. https://doi.org/10.1109/sc41406.2024.00036.

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Wang, Ziyi, Yulai Wei, Sida Zhang, Zhiwei Shen, Changding Wang, and Weigen Chen. "Ab Initio Molecular Dynamics based Thermal Decomposition Study of Carbonate-based Electrolytes towards Battery Energy Storage." In 2024 3rd International Conference on Power Systems and Electrical Technology (PSET). IEEE, 2024. https://doi.org/10.1109/pset62496.2024.10808481.

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Stocks, Ryan, Jorge L. Galvez Vallejo, Fiona C. Y. Yu, et al. "Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials." In SC24: International Conference for High Performance Computing, Networking, Storage and Analysis. IEEE, 2024. https://doi.org/10.1109/sc41406.2024.00015.

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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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Wei, Dongqing. "Ab Initio Molecular Dynamics Simulations of Molecular Collisions of Nitromethane." In Shock Compression of Condensed Matter - 2001: 12th APS Topical Conference. AIP, 2002. http://dx.doi.org/10.1063/1.1483564.

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Borunda, Mario F. "Threshold displacement energies in halide perovskites from Ab initio molecular dynamics." In Physics, Simulation, and Photonic Engineering of Photovoltaic Devices XIII, edited by Alexandre Freundlich, Karin Hinzer, Stéphane Collin, and Ian R. Sellers. SPIE, 2024. http://dx.doi.org/10.1117/12.3006280.

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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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Probert, M. I. J. "Ab Initio Path Integral Molecular Dynamics Simulation of Hydrogen in Silicon." In HYDROGEN IN MATTER: A Collection from the Papers Presented at the Second International Symposium on Hydrogen in Matter (ISOHIM). AIP, 2006. http://dx.doi.org/10.1063/1.2213054.

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Ji, Pengfei, and Yuwen Zhang. "An Ab Initio Molecular Dynamics Simulation of Femtosecond Laser Processing of Germanium." In ASME 2013 4th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/mnhmt2013-22161.

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An ab initio molecular dynamics study of femtosecond laser processing of germanium is presented in this paper. The method based on the finite temperature density functional theory is adopted to probe the nanostructure change, thermal motion of the atoms, dynamic property of the velocity autocorrelation, and the vibrational density of states. Starting from a cubic system at room temperature (300 K) containing 64 germanium atoms with an ordered arrangement of 1.132 nm in each dimension, the femtosecond laser processing is simulated by imposing the Nose Hoover thermostat to the electron subsystem
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Ohmura, Satoshi, Kiyonobu Nagaya, Fuyuki Shimojo, and Makoto Yao. "Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations." In PROCEEDINGS FOR THE XV LIQUID AND AMORPHOUS METALS (LAM-15) INTERNATIONAL CONFERENCE. AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4928260.

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Reports on the topic "Ab-initio molecular dynamics simulation"

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

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Anders David Ragnar, Andersson, Wang Gaoxue, Yang Ping, and Beeler Benjamin. KCl-UCl3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations. Office of Scientific and Technical Information (OSTI), 2023. http://dx.doi.org/10.2172/2373163.

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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). Defense Technical Information Center, 2012. http://dx.doi.org/10.21236/ada566094.

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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), 2021. http://dx.doi.org/10.2172/1813811.

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