Relevant bibliographies by topics / Ab initio spectral simulations

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Academic literature on the topic 'Ab initio spectral simulations'

Author: Grafiati
Published: 4 June 2021
Last updated: 1 February 2022

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Journal articles on the topic "Ab initio spectral simulations"

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Aprà, Edoardo, Ashish Bhattarai, Eric Baxter, et al. "Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations." Applied Spectroscopy 74, no. 11 (2020): 1350–57. http://dx.doi.org/10.1177/0003702820923392.

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We describe a simplified approach to simulating Raman spectra from ab initio molecular dynamics (AIMD) calculations. The protocol relies on on-the-fly calculations of approximate molecular polarizabilities using the well-known sum over orbitals (as opposed to states) method. This approach bypasses the more accurate but computationally expensive approach to calculating molecular polarizabilities along AIMD trajectories, i.e., solving the coupled perturbed Hartree–Fock/Kohn–Sham equations. We demonstrate the advantages and limitations of our method through a few case studies targeting molecular
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Nemukhin, A. V., B. L. Grigorenko, and G. B. Sergeev. "Simulations of krypton matrix effects on the electronic spectrum of Na2." Canadian Journal of Physics 72, no. 11-12 (1994): 909–12. http://dx.doi.org/10.1139/p94-119.

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A model for calculation of spectral shifts in small molecules due to matrix environments is developed. The approach is based on the one-electron approximation and combines methods of ab initio quantum chemistry, density functional theory, and molecular dynamics simulations. Applications to Na2Kr62 heteroclusters demonstrate that the model is capable of reproducing spectral shifts of opposite sign for the experimentally studied A–X and B–X transitions in Na2 trapped inside the Kr matrix.
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Buchachenko, A. A., M. M. Szczȩśniak, Jacek Kłos, and Grzegorz Chałasiński. "Ab initio simulations of the KrO− anion photoelectron spectra." Journal of Chemical Physics 117, no. 6 (2002): 2629–34. http://dx.doi.org/10.1063/1.1491411.

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Thomas, Martin, Martin Brehm, and Barbara Kirchner. "Voronoi dipole moments for the simulation of bulk phase vibrational spectra." Physical Chemistry Chemical Physics 17, no. 5 (2015): 3207–13. http://dx.doi.org/10.1039/c4cp05272b.

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Hiyama, Miyabi, Motoyuki Shiga, Nobuaki Koga, Osamu Sugino, Hidefumi Akiyama, and Yoshifumi Noguchi. "The effect of dynamical fluctuations of hydration structures on the absorption spectra of oxyluciferin anions in an aqueous solution." Physical Chemistry Chemical Physics 19, no. 15 (2017): 10028–35. http://dx.doi.org/10.1039/c7cp01067b.

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Jun, Wu, Zhang Xianyi, Chen Feng, and Cui Zhifeng. "Ab initio calculations and spectral simulation of the photodetachment process." Journal of Molecular Structure: THEOCHEM 767, no. 1-3 (2006): 149–53. http://dx.doi.org/10.1016/j.theochem.2006.05.055.

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Zhang, Xiaowei, Haiyan Zheng, Renzhong Li, Jun Liang, and Zhifeng Cui. "Ab initio calculations and spectral simulation of the photoionization process." Journal of Molecular Structure: THEOCHEM 822, no. 1-3 (2007): 122–24. http://dx.doi.org/10.1016/j.theochem.2007.08.005.

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Ohto, Tatsuhiko, Hirokazu Tada, and Yuki Nagata. "Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy." Physical Chemistry Chemical Physics 20, no. 18 (2018): 12979–85. http://dx.doi.org/10.1039/c8cp01351a.

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We simulate sum-frequency generation (SFG) spectra of isotopically diluted water at the water–graphene and water–hexagonal boron-nitride (hBN) sheet interfaces, using ab initio molecular dynamics simulations.
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Makhov, Dmitry V., Kenichiro Saita, Todd J. Martinez, and Dmitrii V. Shalashilin. "Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging." Physical Chemistry Chemical Physics 17, no. 5 (2015): 3316–25. http://dx.doi.org/10.1039/c4cp04571h.

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Esser, Alexander, Saurabh Belsare, Dominik Marx, and Teresa Head-Gordon. "Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field." Physical Chemistry Chemical Physics 19, no. 7 (2017): 5579–90. http://dx.doi.org/10.1039/c6cp07388c.

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We have used the AMOEBA model to simulate the THz spectra of two zwitterionic amino acids in aqueous solution, which is compared to the results on these same systems using ab initio molecular dynamics (AIMD) simulations.
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Dissertations / Theses on the topic "Ab initio spectral simulations"

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Josefsson, Ida. "Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell." Licentiate thesis, Stockholms universitet, Fysikum, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-93098.

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The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. Configurational sampling in solution is included through molecular dynamics simulations. Tra
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Torche, Abderrezak. "Simulations ab-initio des spectres Raman résonants dans le graphène, les multicouches de graphène et le graphite." Thesis, Paris 6, 2017. http://www.theses.fr/2017PA066522/document.

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Les multicouches de graphène en empilement rhomboédrique sont considérés comme une phase prometteuse du carbone. Cela est due à la particularité de cette phase de pouvoir exhiber des états à forte corrélation électronique comme le magnétisme ou la supraconductivité à haute température critique. Ce qui est due, a son tour, à l’occurrence d’un état de surface avec une dispersion d’énergie électroniques quasi-nulle à proximité du niveau de Fermi. Malgré que le graphite Bernal soit la forme la plus stable du graphite, des échantillons a trois et quatre couches de graphène en empilement rhomboédriq
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Brémond, Eric. "Simulation ab initio de spectres UV-visibles." Phd thesis, Université Pierre et Marie Curie - Paris VI, 2012. http://pastel.archives-ouvertes.fr/pastel-00760600.

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Les facteurs de réponse UV-visible sont des éléments clés utilisés en chimie analytique afin d'évaluer les proportions des différents constituants d'un mélange. Particulièrement prisés par le monde de l'industrie, ces facteurs sont le plus souvent difficiles à obtenir, surtout lorsque les composés mis en jeu sont des impuretés difficiles à isoler ou à synthétiser. Dans ce contexte, la chimie théorique, et plus particulièrement la Théorie de la Fonctionnelle de la Densité Dépendant du Temps peut devenir un atout non négligeable, capable d'apporter des réponses en un minimum de temps. Afin de pa
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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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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
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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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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 <I>ab initio</I> 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 <I>ab initio</I> 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 <I>ab initio </I>methods, and by empirical potentials. SIESTA is found to be a useful tool, capable of improving on the accurac
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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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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
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Books on the topic "Ab initio spectral simulations"

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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 pr
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Fox, Raymond. The Use of Self. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780190616144.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic
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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic
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Book chapters on the topic "Ab initio spectral simulations"

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Sun, Jian, Harald Forbert, David Bosquet, and Dominik Marx. "Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra." In High Performance Computing in Science and Engineering, Garching/Munich 2009. Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-13872-0_58.

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

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Aliano, Antonio, Giancarlo Cicero, Hossein Nili, et al. "Ab Initio DFT Simulations of Nanostructures." In Encyclopedia of Nanotechnology. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-90-481-9751-4_243.

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

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

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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. Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3032-5_21.

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

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Conference papers on the topic "Ab initio spectral simulations"

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Orimo, Yuki, Takeshi Sato, and Kenichi L. Ishikawa. "Ab Initio Simulations of Photoelectron Energy Spectra Emitted from Multielectron Systems." In High Intensity Lasers and High Field Phenomena. OSA, 2018. http://dx.doi.org/10.1364/hilas.2018.hw1a.4.

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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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Kurnia, R. "Simulations of Extreme Wave Runup on a Vertical Wall by Analytic Boussinesq Model." In ASME 2016 35th International Conference on Ocean, Offshore and Arctic Engineering. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/omae2016-54365.

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Wave runup on a vertical wall has both fundamental and practical interest. The wave impact on a structure is an important aspect that must be taken into account in the design of coastal structures. From linear wave theory, it is known that the wave amplitude on a vertical fully reflecting wall is twice the amplitude of the incoming wave. The result may be different for nonlinear dispersive waves. Following [1], we show that the propagation of a short wave group of very long nonlinear monochromatic waves above a flat bottom, can increase the amplitude nonlinearly in the travel to a wall, and pr
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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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Luisier, Mathieu, Fabian Ducry, Mohammad Hossein, et al. "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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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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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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Mirick, Jeffrey W. "Modeling of spectral signatures using ab initio calculations." In SPIE Defense, Security, and Sensing, edited by G. Charmaine Gilbreath and Chadwick T. Hawley. SPIE, 2010. http://dx.doi.org/10.1117/12.849555.

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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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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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Reports on the topic "Ab initio spectral 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), 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). Defense Technical Information Center, 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. Defense Technical Information Center, 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), 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), 2021. http://dx.doi.org/10.2172/1813811.

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