Relevant bibliographies by topics / Ab Initio Molecular Dyamics

Academic literature on the topic 'Ab Initio Molecular Dyamics'

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Published: 6 September 2023

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Journal articles on the topic "Ab Initio Molecular Dyamics"

1

Laasonen, K. "Ab Initio Molecular Dynamics." Materials Science Forum 155-156 (May 1994): 149–64. http://dx.doi.org/10.4028/www.scientific.net/msf.155-156.149.

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Williams, D. E. "Ab initio molecular packing analysis." Acta Crystallographica Section A Foundations of Crystallography 52, no. 2 (March 1, 1996): 326–28. http://dx.doi.org/10.1107/s0108767395016679.

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Murrell, J. N. "Ab initio molecular orbital theory." Journal of Organometallic Chemistry 309, no. 3 (August 1986): C72—C73. http://dx.doi.org/10.1016/s0022-328x(00)99651-7.

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Olcari, Luigi. "Ab initio molecular orbital theory." Inorganica Chimica Acta 119, no. 2 (September 1986): 234. http://dx.doi.org/10.1016/s0020-1693(00)84345-5.

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W, J. O.-T. "Ab initio molecular orbital theory." Journal of Molecular Structure: THEOCHEM 151 (May 1987): 392. http://dx.doi.org/10.1016/0166-1280(87)85077-7.

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Krack, Matthias, and Michele Parrinello. "All-electron ab-initio molecular dynamics." Physical Chemistry Chemical Physics 2, no. 10 (2000): 2105–12. http://dx.doi.org/10.1039/b001167n.

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Tsuchida, Eiji. "Ab initio mass tensor molecular dynamics." Journal of Chemical Physics 134, no. 4 (January 28, 2011): 044112. http://dx.doi.org/10.1063/1.3543898.

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Tapavicza, Enrico, Gregory D. Bellchambers, Jordan C. Vincent, and Filipp Furche. "Ab initio non-adiabatic molecular dynamics." Physical Chemistry Chemical Physics 15, no. 42 (2013): 18336. http://dx.doi.org/10.1039/c3cp51514a.

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Curchod, Basile F. E., and Todd J. Martínez. "Ab Initio Nonadiabatic Quantum Molecular Dynamics." Chemical Reviews 118, no. 7 (February 21, 2018): 3305–36. http://dx.doi.org/10.1021/acs.chemrev.7b00423.

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Bowen-Jenkins, Philippa E., David L. Cooper, and W. Graham Richards. "Ab initio computation of molecular similarity." Journal of Physical Chemistry 89, no. 11 (May 1985): 2195–97. http://dx.doi.org/10.1021/j100257a012.

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Dissertations / Theses on the topic "Ab Initio Molecular Dyamics"

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Northey, Thomas. "Ab initio molecular diffraction." Thesis, University of Edinburgh, 2017. http://hdl.handle.net/1842/28772.

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In 1915, Debye derived his well-known equation for the X-ray scattering from a sample of randomly orientated gas-phase molecules. He approximated the molecular scattering by adding the contributions of isolated atomic constituents. This is known as the Independent Atom Model (IAM). However, it omits the redistribution of valence electrons due to bonding, and is limited to the electronic ground state. The main proposition of this thesis is that it is worthwhile going beyond the IAM when interpreting X-ray scattering data. In part, this is motivated by the arrival of new X-ray sources called X-ray Free-Electron Lasers (XFELs). A new method called Ab Initio X-ray Diffraction (AIXRD) is introduced. It calculates the elastic X-ray molecular scattering factor directly from wave functions calculated by ab initio electronic structure theory, for instance Hartree-Fock or multiconfigurational self-consistent field. In this way, the valence electrons are correctly taken into account, and calculations based on electronically excited wave functions become possible. The wave functions must be constructed from spatial orbitals made up of Gaussian-Type Orbitals (GTOs), giving an analytical solution to the Fourier transform integrals involved, and is key to computationally efficient and accurate results. This is compared to a fast Fourier transform (FFT) method, where the electron density is computed on a 3D grid and an FFT algorithm is used to obtain the elastic X-ray molecular scattering factor. Inspired by post-crystallography experiments such as serial femtosecond crystallography and single-particle imaging at XFELs, the AIXRD method is expanded to allow accurate X-ray diffraction calculations from large molecules such as proteins. To make the underlying ab initio problem tractable, the molecule is split into fragments. In other words, the electron density is constructed by a sum of fragment contributions, as is the corresponding molecular form-factor. In this way, it is analogous to the IAM approach except that instead of isolated atoms, there are isolated fragments. A pairwise summation of fragment contributions is also used to account for fragment-fragment interactions. Various fragment definitions are compared based on their effect on the X-ray diffraction signal, and are compared to the IAM method. Finally, X-ray diffraction from molecules in specific quantum states is calculated, revealing a distinct quantum fingerprint in the X-ray diffraction, and a comparison to experiment is made. In particular, the elastic X-ray diffraction is calculated from gas-phase H2 pumped to various electronic, vibrational, and electronic states. This is expanded upon for polyatomic molecules using the harmonic approximation for the vibrational states.
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Wetzel, Thiele Lee. "Ab initio computational studies." Thesis, Georgia Institute of Technology, 1993. http://hdl.handle.net/1853/26023.

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Somasundram, K. "Ab initio calculation of molecular properties." Thesis, University of Cambridge, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.383905.

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Su, Ming-Der. "Ab initio calculation of molecular surfaces." Thesis, University of Cambridge, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239130.

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Mohamed, Fawzi Roberto. "Advanced methods in Ab-initio molecular dynamics /." Zürich : ETH, 2006. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=16893.

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Marzari, Nicola. "Ab-initio molecular dynamics for metallic systems." Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.285270.

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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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Chapman, Darren Mark. "Ab initio vibrational analyses of complex molecular species." Thesis, University of York, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.286053.

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Comeau, Donald Clifford. "Large-scale ab initio molecular electronic structure calculations /." The Ohio State University, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487684245466345.

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Silva, Rodrigo Azevedo Moreira da. "Eletrônica molecular: estudo ab initio da separabilidade eletrodo." Universidade Federal de Pernambuco, 2013. https://repositorio.ufpe.br/handle/123456789/12166.

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Submitted by Danielle Karla Martins Silva (danielle.martins@ufpe.br) on 2015-03-12T14:38:58Z No. of bitstreams: 2 rodrigo azevedo_dissertacao.pdf: 8448244 bytes, checksum: 60c9cdab9351da5b6bf024efdee3d97b (MD5) license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5)
Made available in DSpace on 2015-03-12T14:38:58Z (GMT). No. of bitstreams: 2 rodrigo azevedo_dissertacao.pdf: 8448244 bytes, checksum: 60c9cdab9351da5b6bf024efdee3d97b (MD5) license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) Previous issue date: 2013
CNPq
Devido à crescente importância da nanotecnologia nos dias de hoje, muito se tem pesquisado sobre suas aplicações nas mais diversas áreas. A substituição dos componentes microeletrônicos comuns por outros ainda mais compactos é um exemplo prático de sua possível aplicação. Em escala nanométrica, os efeitos quânticos de interação entre os componentes aumenta a complexidade da obtenção de alternativas viáveis aos dispositivos microeletrônicos comumente utilizados. Tem-se estudado muito ao longo dos últimos anos as propriedades de transporte de cargas através de várias moléculas orgânicas individuais isoladas, ou acopladas a meios que não correspondem a situações reais aplicadas. O objetivo dessa dissertação é o estudo da estrutura eletrônica de componentes individuais a saber, um fio nanoscópico e uma molécula estendida, de forma a elucidar os possíveis efeitos de interação entre ambos, e de buscar alternativas na modelagem de sistemas mais próximos da realidade. Ao utilizar ferramentas de análise baseadas em projetores, e matematicamente mais consistentes e rigorosas, observamos que, apesar dos efeitos quânticos de interação entre um eletrodo e uma molécula orgânica não poderem ser desprezados, dentro de um limite razoável, é possível separar as características do fio nanoscópico de modo a melhor estudar seus efeitos na molécula orgânica a ele acoplada.
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Books on the topic "Ab Initio Molecular Dyamics"

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J, Hehre Warren, ed. Ab initio molecular orbital theory. New York: Wiley, 1986.

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

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Searles, Debra J., and Ellak I. von Nagy-Felsobuki. Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-662-05561-8.

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

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

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

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8

Dykstra, Clifford E. AB initio calculation of the structures and properties of molecules. Amsterdam: Elsevier, 1988.

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9

Leeuwen, P. W. N. M. van, Morokuma K. 1934-, and Lenthe Joop H. van, eds. Theoretical aspects of homogeneous catalysis: Applications of ab initio molecular orbital theory. Dordrecht: Kluwer Academic, 1995.

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Kim, Gapsue. Ab initio calculation of the excited states of some diatomic molecular ions. [s.l.]: typescript, 1997.

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Book chapters on the topic "Ab Initio Molecular Dyamics"

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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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Karmani, Rajesh K., Gul Agha, Mark S. Squillante, Joel Seiferas, Marian Brezina, Jonathan Hu, Ray Tuminaro, et al. "Ab Initio Molecular Dynamics." In Encyclopedia of Parallel Computing, 1. Boston, MA: 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, 29–42. Totowa, NJ: Humana Press, 2012. http://dx.doi.org/10.1007/978-1-62703-017-5_2.

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Kaufman, Joyce J. "Ab-Initio Potential Functions for Crystals and Ab-Initio Crystal Orbitals." In Topics in Molecular Organization and Engineering, 563–75. Dordrecht: Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-2851-0_18.

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Ben-Nun, Michal, and Todd J. Martínez. "Ab Initio Quantum Molecular Dynamics." In Advances in Chemical Physics, 439–512. New York, USA: 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, 295–302. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-60902-4_32.

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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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Malli, G. L. "Ab-Initio Relativistic Quantum Chemistry." In Topics in Molecular Organization and Engineering, 85–144. Dordrecht: Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-2851-0_3.

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Mishra, Akhilesh, Priyanka Siwach, Poonam Singhal, and B. Jayaram. "ChemGenome2.1: An Ab Initio Gene Prediction Software." In Methods in Molecular Biology, 121–38. New York, NY: Springer New York, 2019. http://dx.doi.org/10.1007/978-1-4939-9173-0_7.

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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, 88–99. Washington, DC: American Chemical Society, 1999. http://dx.doi.org/10.1021/bk-1999-0721.ch007.

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Conference papers on the topic "Ab Initio Molecular Dyamics"

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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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Polyansky, Oleg, Nikolay Zobov, Andrey Yachmenev, Sergei Yurchenko, Jonathan Tennyson, Lorenzo Lodi, Aleksandra Kyuberis, and Roman Ovsyannikov. "AB INITIO CALCULATION OF NH3 SPECTRUM." In 71st International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.tk11.

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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. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.rl05.

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Rainsford, T. J., I. Jones, and D. Abbott. "Ab Initio Molecular Modelling of THz Spectra." In >2006 Joint 31st International Conference on Infrared Millimeter Waves and 14th International Conference on Teraherz Electronics. IEEE, 2006. http://dx.doi.org/10.1109/icimw.2006.368657.

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Meyer, Kelly, Kyle Crabtree, Jasmine Keane, Anahut Sandhu, J. Westerfield, and Sommer Johansen. "AB INITIO SPECTROSCOPIC PARAMETERS OF PYRIDYL RADICALS." In 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.wm06.

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Jaidane, N., Zohra Ben Lakhdar, and H. Gritli. "Ab-initio X-H potentials calculation." In 12th Symposium and School on High Resolution Molecular Spectroscopy, edited by Leonid N. Sinitsa, Yurii N. Ponomarev, and Valery I. Perevalov. SPIE, 1997. http://dx.doi.org/10.1117/12.267749.

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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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Sundius, T., K. Palmö, L. O. Pietilä, and S. Krimm. "Molecular mechanics force fields from ab initio calculations." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47742.

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PASTORE, GIORGIO. "AB-INITIO MOLECULAR-DYNAMICS: THE CAR-PARRINELLO METHOD." In Proceedings of the Miniworkshop on “Methods of Electronic Structure Calculations” and Working Group on “Disordered Alloys”. WORLD SCIENTIFIC, 1995. http://dx.doi.org/10.1142/9789814503778_0011.

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Kim, Gap-Sue, Sergei Yurchenko, and Wilfrid Somogyi. "AB INITIO STUDY OF THE EXCITED STATES OF O2." In 2022 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2022. http://dx.doi.org/10.15278/isms.2022.fc10.

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Reports on the topic "Ab Initio Molecular Dyamics"

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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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Tamulis, Arvydas, and Jelena Tamuliene. Ab Initio Quantum Chemical Design of Single Supermolecule Photoactive Machines and Molecular Logical Devices. Fort Belvoir, VA: Defense Technical Information Center, January 2001. http://dx.doi.org/10.21236/ada388289.

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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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Kim, B. NO sub 3 , the study of molecular properties and photodissociation by ab initio method, spectroscopy, and translational spectroscopy. Office of Scientific and Technical Information (OSTI), October 1990. http://dx.doi.org/10.2172/6479954.

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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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