Relevant bibliographies by topics / Ab initio molecular dynamics. DFT

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Ab initio molecular dynamics. DFT'

Author: Grafiati
Published: 21 December 2024
Last updated: 31 July 2025

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Journal articles on the topic "Ab initio molecular dynamics. DFT"

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Muriel, Wilver A., Juan F. Botero-Cadavid, Carlos Cárdenas, and William Rodríguez-Córdoba. "A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution." Physical Chemistry Chemical Physics 20, no. 46 (2018): 29399–411. http://dx.doi.org/10.1039/c8cp06145a.

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The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations.
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Marinho, Enesio, and Pedro Alves da Silva Autreto. "Me-graphane: tailoring the structural and electronic properties of Me-graphene via hydrogenation." Physical Chemistry Chemical Physics 23, no. 15 (2021): 9483–91. http://dx.doi.org/10.1039/d0cp06684b.

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Vojvodin, Cameron S., Sean T. Holmes, Lara K. Watanabe, Jeremy M. Rawson, and Robert W. Schurko. "Multi-component crystals containing urea: mechanochemical synthesis and characterization by 35Cl solid-state NMR spectroscopy and DFT calculations." CrystEngComm 24, no. 14 (2022): 2626–41. http://dx.doi.org/10.1039/d1ce01610e.

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This work discusses the mechanochemical synthesis and characterization of five urea multicomponent crystals by XRD, solid-state NMR, DFT and ab initio molecular dynamics calculations to provide insights into their molecular-level structures.
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Pezzotti, Simone, Daria Ruth Galimberti, and Marie-Pierre Gaigeot. "Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface." Physical Chemistry Chemical Physics 21, no. 40 (2019): 22188–202. http://dx.doi.org/10.1039/c9cp02766a.

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Through the prism of the rather controversial and elusive silica/water interface, ab initio DFT-based molecular dynamics simulations of the structure and non-linear SFG spectroscopy of the interface are analysed.
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Laconsay, Croix J., Ka Yi Tsui, and Dean J. Tantillo. "Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations." Chemical Science 11, no. 8 (2020): 2231–42. http://dx.doi.org/10.1039/c9sc05161a.

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We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.
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Lou, Ping. "Hybrid structures of a BN nanoribbon/single-walled carbon nanotube: ab initio study." RSC Advances 5, no. 68 (2015): 55458–67. http://dx.doi.org/10.1039/c5ra08331a.

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Hybrid structures of a zigzag edge BN nanoribbon/single-walled carbon nanotube, have been studied via standard spin-polarized density functional theory (DFT) calculations as well as ab initio molecular dynamics (MD) simulations.
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Sheng, Tian, Jin-Yu Ye, Wen-Feng Lin, and Shi-Gang Sun. "An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations." Physical Chemistry Chemical Physics 19, no. 11 (2017): 7476–80. http://dx.doi.org/10.1039/c6cp08522a.

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In this work, we have studied methanol oxidation mechanisms on RuO<sub>2</sub>(100) by using density functional theory (DFT) calculations and ab initio molecular dynamics (MD) simulations with some explicit interfacial water molecules.
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Chen, Chun-Teh, Francisco J. Martin-Martinez, Gang Seob Jung, and Markus J. Buehler. "Polydopamine and eumelanin molecular structures investigated with ab initio calculations." Chemical Science 8, no. 2 (2017): 1631–41. http://dx.doi.org/10.1039/c6sc04692d.

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A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.
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Saiz, Fernan, and Nick Quirke. "The excess electron in polymer nanocomposites." Physical Chemistry Chemical Physics 20, no. 43 (2018): 27528–38. http://dx.doi.org/10.1039/c8cp04741c.

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We have used ab initio molecular dynamics and density-functional theory (DFT) calculations at the B3LYP/6-31G** level of theory to evaluate the energy and localisation of excess electrons at a number of representative interfaces of polymer nanocomposites.
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Kim, Chang-Eun, Jonathan M. Skelton, Aron Walsh, and Aloysius Soon. "Solid-state chemistry of glassy antimony oxides." Journal of Materials Chemistry C 3, no. 43 (2015): 11349–56. http://dx.doi.org/10.1039/c5tc02191j.

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Using hybrid density-functional theory (DFT) and ab initio molecular dynamics, we calculate and characterize glassy amorphous antimony oxides in elevated oxygen environments, and provide information on how their atomic and electronic structures change as a function of their oxygen environment.
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Dissertations / Theses on the topic "Ab initio molecular dynamics. DFT"

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Rey, Jérôme. "Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics." Thesis, Lyon, 2019. http://www.theses.fr/2019LYSEN049.

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Les catalyseurs d’hydrocraquage et d’hydroisomérization sont bifonctionnels, avec une fonction hydro-déshydrogénante et une fonction acide, une zéolithe protonée, pour isomériser et craquer les alcènes. Par dynamique moléculaire ab initio avancée, et avec prise en compte explicite des effets thermiques (300 – 500 K), nous avons étudié les mécanismes d’isomérisation et de craquage d’alcènes C7 dans la zéolithe chabazite dans le but d’obtenir des constantes de vitesse fiables et d’interpréter la distribution des produits.Par la méthode blue moon, nous avons établi les premiers profils d’énergie
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Das, S. "Theoretical investigation on structure and reactivity properties of molecule and metal clusters: a conceptual DFT and Ab initio molecular dynamics approach." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2015. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2015.

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Failali, Abdelmounaim. "Molecular modeling of organic phases after plutonium extraction." Electronic Thesis or Diss., Université de Lille (2018-2021), 2021. http://www.theses.fr/2021LILUR002.

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Après son séjour au sein d'un réacteur nucléaire, le combustible contient encore une quantité importante de matières valorisables qu’il est intéressant de récupérer, à savoir le plutonium et l'uranium.La récupération et la purification de ces actinides sont réalisées à l'aide d'un procédé hydrométallurgique appelé PUREX (Plutonium Uranium Recovering by Extraction), basé sur les techniques d'extraction liquide-liquide. Ce procédé nécessite l'utilisation d'une molécule spécifique pour extraire Pu et U, le phosphate de tri-n-butyle TBP. Les N, N-dialkylamides (monoamides) sont considérés comme un
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Cheik, Njifon Ibrahim. "Modélisation des modifications structurales, électroniques et thermodynamiques induites par les défauts ponctuels dans les oxydes mixtes à base d'actinides (U,Pu)O2." Thesis, Aix-Marseille, 2018. http://www.theses.fr/2018AIXM0356/document.

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(U,Pu)O2 (aussi appelé MOX) est actuellement utilisé comme combustible dans les réacteurs nucléaires à eau pressurisée (REP) avec une teneur massique en Pu d’environ 10 %. Il est également envisagé comme combustible de référence pour les réacteurs à neutrons rapides à caloporteur sodium, avec une teneur massique en Pu d’environ 25 %. En conditions opérationnelles, (U,Pu)O2 est soumis à des réactions de fission qui génèrent une grande quantité de défauts et de produits de fission. Par migration, ces défauts et produits de fission gazeux peuvent s'agréger en nano-cavités, dislocations et bulles
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Eklund, Robert. "Computational Analysis of Carbohydrates : Dynamical Properties and Interactions." Doctoral thesis, Stockholm : Department of Organic Chemistry, Stockholm University, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-538.

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Rasim, Karsten. "Conductivité protonique et structures locales par simulations ab initio d'oxydes utilisés comme électrolyte dans les piles à combustible." Phd thesis, Université de Nantes, 2011. http://tel.archives-ouvertes.fr/tel-00983483.

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Cette thèse porte sur une étude de matériaux oxydes fortement désordonnés de type Brownmillerite et présentant diverses substitutions. Les aspects les plus étudiés sont la conductivité protonique des phases hydratées ainsi que les propriétés structurales des composés anhydres. L'étude repose majoritairement sur des calculs de type DFT (réalisés de manière statique à 0 K et à température élevée en utilisant la dynamique moléculaire ab initio). Elle est complétée de mesures XANES (spectroscopie d'absorption des rayons X) qui ont permi de confirmer certains résultats issus des calculs DFT. Ces ap
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Caussé, Maélie. "Étude de quelques propriétés de superhydrures à haute pression et à haute température." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASF041.

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Ces dix dernières années, une nouvelle chimie de l'hydrogène avec les métaux a été observée sous hautes pressions. Des composés très riches en hydrogène, appelés superhydrures, se forment dans le domaine des 100 GPa. Certaines propriétés remarquables de ces composés ont été mises en évidence comme une supraconductivité BCS à très haute température critique, dans le superhydrure de lanthane (LaH₁₀) avec un sous-réseau en cages d'hydrogène et une supraconductivité à -23° C. Une question très actuelle est de savoir si de tels composés peuvent être stables à pression ambiante et la piste des hydru
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Halbert, Stéphanie. "Étude du comportement dynamique de systèmes catalytiques greffés sur silice." Phd thesis, Université Montpellier II - Sciences et Techniques du Languedoc, 2013. http://tel.archives-ouvertes.fr/tel-01005016.

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Ce mémoire présente une méthodologie théorique pour comprendre l'origine de différence de comportement dynamique de complexes alkylidènes, catalyseurs de type Schrock de la métathèse des oléfines, greffés un support de silice amorphe. Dans un travail antérieur, les différences entre les valeurs de l'anisotropie de déplacement chimique (CSA) obtenues par des mesures de RMN du solide et celles estimées par le calcul pour des systèmes figés avaient conduit à suggérer des régimes dynamiques différents pour ces complexes, certains étant proposés comme immobiles, d'autres comme mobiles. Dans le prem
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Eliah, Dawod Ibrahim. "Structural integrity of highly ionized peptides." Thesis, Uppsala universitet, Molekyl- och kondenserade materiens fysik, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-387886.

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In order to understand the behaviour and function of proteins, their three dimensional structure needs to be known. Determination of macro-molecules’ structures is done using X-ray diffraction or electron microscopy, where the resulting diffraction pattern is used for molecular reconstruction. These methods are however limited by radiation damage.The aim of this work is to study radiation damage of peptides in proteins using computer simulations. Increased understanding of the atomic and molecular dynamics can contribute to an improvement of the method ofimaging biological molecules. To be abl
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Cheik, Njifon Ibrahim. "Modélisation des modifications structurales, électroniques et thermodynamiques induites par les défauts ponctuels dans les oxydes mixtes à base d'actinides (U,Pu)O2." Electronic Thesis or Diss., Aix-Marseille, 2018. http://www.theses.fr/2018AIXM0356.

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(U,Pu)O2 (aussi appelé MOX) est actuellement utilisé comme combustible dans les réacteurs nucléaires à eau pressurisée (REP) avec une teneur massique en Pu d’environ 10 %. Il est également envisagé comme combustible de référence pour les réacteurs à neutrons rapides à caloporteur sodium, avec une teneur massique en Pu d’environ 25 %. En conditions opérationnelles, (U,Pu)O2 est soumis à des réactions de fission qui génèrent une grande quantité de défauts et de produits de fission. Par migration, ces défauts et produits de fission gazeux peuvent s'agréger en nano-cavités, dislocations et bulles
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Books on the topic "Ab initio molecular dynamics. DFT"

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

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

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

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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. DFT"

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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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Ottonello, Giulio Armando. "Ab Initio Molecular Dynamics." In Springer Geochemistry. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-21837-8_13.

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Karmani, Rajesh K., Gul Agha, Mark S. Squillante, et al. "Ab Initio Molecular Dynamics." In Encyclopedia of Parallel Computing. Springer US, 2011. http://dx.doi.org/10.1007/978-0-387-09766-4_2256.

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Laasonen, Kari. "Ab Initio Molecular Dynamics." In Methods in Molecular Biology. Humana Press, 2012. http://dx.doi.org/10.1007/978-1-62703-017-5_2.

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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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Ben-Nun, Michal, and Todd J. Martínez. "Ab Initio Quantum Molecular Dynamics." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2002. http://dx.doi.org/10.1002/0471264318.ch7.

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Hammer, B., and Ole H. Nielsen. "Parallel ab-initio molecular dynamics." In Lecture Notes in Computer Science. Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-60902-4_32.

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Blöchl, Peter E., Hans Martin Senn, and Antonio Togni. "Molecular Reaction Modeling from Ab-Initio Molecular Dynamics." In ACS Symposium Series. American Chemical Society, 1999. http://dx.doi.org/10.1021/bk-1999-0721.ch007.

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Car, Roberto. "Modeling Materials by Ab-Initio Molecular Dynamics." In The Kluwer International Series in Engineering and Computer Science. Springer US, 1996. http://dx.doi.org/10.1007/978-1-4613-0461-6_3.

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Andreoni, Wanda, Giorgio Pastore, Roberto Car, Michele Parrinello, and Paolo Giannozzi. "AB-Initio Molecular Dynamics Studies of Microclusters." In Band Structure Engineering in Semiconductor Microstructures. Springer New York, 1989. http://dx.doi.org/10.1007/978-1-4757-0770-0_11.

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Conference papers on the topic "Ab initio molecular dynamics. DFT"

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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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Luo, Tengfei, and John R. Lloyd. "Ab-Initio Molecular Dynamics Study of Nano-Scale Thermal Energy Transport." In ASME 2007 2nd Energy Nanotechnology International Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/enic2007-45033.

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Ab-initio molecular dynamics (MD) which employs density functional theory (DFT) is used to study thermal energy transport phenomena in nano-scale structures. Thermal equilibration in multiple thin layer structures with thicknesses less than 1 nanometer per layer is simulated. Different types of layer combinations are investigated. Periodic boundary conditions in all directions are used in all cases. Two neighboring layers are first set to different temperatures using Nose-Hoover thermostats, and then the process of energy equilibration is simulated with a “free run” (without any thermostat con
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Li, Zhiqiang, Huanhuan Zhao, Linhua Liu, and Jia-Yue Yang. "Interfacial Transport Across Graphene-Water From Machine Learning Molecular Dynamics." In ASME 2024 7th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2024. http://dx.doi.org/10.1115/mnhmt2024-131966.

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Abstract The interfacial behaviors of graphene-water systems play a significant role especially in micro-nano fabrication biomedical treatment and thermal management. However, existing potential models for water and graphene were commonly parametrized based on the properties of the bulk ones and may be defective for describing the graphene-water systems. And first-principles approach is expensive and can only be used to study small systems. To this end, we develop a machine learning potential (MLP) for graphene-water systems by utilizing the ab initio datasets, thus making it likely to describ
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Queiroz, Nayhara B. D. F., and M. S. Amaral. "EFEITOS DE MICRO-HIDRATAÇÃO EM PROPRIEDADES CONFORMACIONAIS E ESPECTROSCÓPICAS DO ANTIBIÓTICO MARBOFLOXACINO." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020177.

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Marbofloxacin (MRB) is a fluoroquinolone used as a veterinary antibiotic. Some analytical methods of optical absorption are used for their determination in pharmaceutical formulations. Thus, we decided to study the electronic absorption spectrum of MRB in the UV-Vis region. For this, we use the TD-DFT, COSMO methods - based on the solvation continuum model - and micro-hydration. The interactions of MRB in both water and vacuum were simulated using computational modeling techniques. Ab initio quantum calculations were used to optimize the geometry of the isolated molecule and in the optical tra
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Kunjikuttan Nair, Akhil, Carlos Manuel Da Silva, and Cristina H. Amon. "Machine-Learning-Based Thermal Conductivity Prediction in Two-Dimensional TiS2/MoS2 Van Der Waals Heterostructures." In ASME 2024 7th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2024. http://dx.doi.org/10.1115/mnhmt2024-129692.

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Abstract Two-dimensional (2D) materials and heterostructures display unique thermal characteristics compared to their bulk counterparts. However, the accurate estimation of the thermal conductivity of 2D materials, particularly of 2D van der Waals heterostructures, presents significant challenges for both computational and experimental methods. In this study, we propose a computationally efficient approach to investigate the thermal conductivity of 2D TiS2/MoS2 van der Waals heterostructures. Our approach utilizes machine-learning interatomic potentials (MLIPs) to predict the thermal conductiv
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Singh, Akash, and Yumeng Li. "Machine Learning Potentials for Graphene." In ASME 2022 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/imece2022-95341.

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Abstract Graphene has been one of the most researched material in the world for the past two decades due to its unique combination of mechanical, thermal and electrical properties. Graphene exists in a stable two dimensional (2D) structure with hexagonal carbon rings. This special 2D structure of graphene enables it to exhibit a wide range of peculiar material properties like high Young’s modulus, high specific strength, and electrical conductivity etc. However, it is extremely challenging and costly to investigate graphene solely based on experimental tests. Atomistic simulations are powerful
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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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Zhanserkeev, Asylbek, and Ryan Steele. "ADIABATIC MOLECULAR ORBITAL TRACKING IN AB INITIO MOLECULAR DYNAMICS." In 2021 International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.rl05.

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Reports on the topic "Ab initio molecular dynamics. DFT"

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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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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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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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