Relevant bibliographies by topics / Quantum chemistry calculation

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

Academic literature on the topic 'Quantum chemistry calculation'

Author: Grafiati
Published: 4 June 2021
Last updated: 9 February 2022

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Journal articles on the topic "Quantum chemistry calculation"

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Lu, Dawei, Nanyang Xu, Boruo Xu, et al. "Experimental study of quantum simulation for quantum chemistry with a nuclear magnetic resonance simulator." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 370, no. 1976 (2012): 4734–47. http://dx.doi.org/10.1098/rsta.2011.0360.

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Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic reson
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Besley, Nicholas A. "Computing protein infrared spectroscopy with quantum chemistry." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 365, no. 1861 (2007): 2799–812. http://dx.doi.org/10.1098/rsta.2007.0018.

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Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantum chemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of pro
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Babkov, L. M., J. Baran, N. A. Davydova, I. V. Ivlieva, E. A. Ponezha, and V. Ya Reznichenko. "Infrared Spectra of Triphenyl Phosphite and Their Interpretation on the Basis of Quantum Chemistry Calculation." Ukrainian Journal of Physics 61, no. 6 (2016): 471–77. http://dx.doi.org/10.15407/ujpe61.06.0471.

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Chen, Yong-Kang, Ming-Hua Chen, Zhen-Tao An, and Li Zhang. "Quantum chemistry calculation for isopropyl nitrate hydrolysis reaction." Journal of Computational Methods in Sciences and Engineering 18, no. 1 (2018): 61–68. http://dx.doi.org/10.3233/jcm-170771.

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Jin-Ling, Wang, Yu Ming, Yang Yun, and Miao Fang-Ming. "Synthesis, Molecular Mechnism and Quantum Chemistry Calculation of." Acta Physico-Chimica Sinica 18, no. 05 (2002): 389–93. http://dx.doi.org/10.3866/pku.whxb20020502.

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Feng-Yi, Li, Xu Wen-Yuan, and Yu Jun-Wen. "Quantum Chemistry Calculation on the Alcoholysis of Dichloromethylsilane." Acta Physico-Chimica Sinica 19, no. 04 (2003): 338–41. http://dx.doi.org/10.3866/pku.whxb20030412.

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Del Nero, J., and C. P. de Melo. "Quantum chemistry calculation of resveratrol and related stilbenes." Optical Materials 21, no. 1-3 (2003): 455–60. http://dx.doi.org/10.1016/s0925-3467(02)00182-9.

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Peng, Tan, Guan Jun, Liu Yonggang, Li Fei, and Qiao Yanjiang. "Quantum Chemistry Calculation on Demethylated Metabolites of Aconitine." World Science and Technology 13, no. 5 (2011): 792–95. http://dx.doi.org/10.1016/s1876-3553(12)60024-6.

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Berner, Raphael, René Petz, and Arne Lüchow. "Towards Correlated Sampling for the Fixed-Node Diffusion Quantum Monte Carlo Method." Zeitschrift für Naturforschung A 69, no. 7 (2014): 279–86. http://dx.doi.org/10.5560/zna.2014-0002.

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Most methods of quantum chemistry calculate total energies rather than directly the energy differences that are of interest to chemists. In the case of statistical methods like quantum Monte Carlo the statistical errors in the absolute values need to be considerably smaller than their difference. The calculation of small energy differences is therefore particularly time consuming. Correlated sampling techniques provide the possibility to compute directly energy differences by simulating the underlying systems with the same stochastic process. The smaller the energy difference the smaller its s
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Genoni, Alessandro. "On the use of the Obara–Saika recurrence relations for the calculation of structure factors in quantum crystallography." Acta Crystallographica Section A Foundations and Advances 76, no. 2 (2020): 172–79. http://dx.doi.org/10.1107/s205327332000042x.

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Modern methods of quantum crystallography are techniques firmly rooted in quantum chemistry and, as in many quantum chemical strategies, electron densities are expressed as two-centre expansions that involve basis functions centred on atomic nuclei. Therefore, the computation of the necessary structure factors requires the evaluation of Fourier transform integrals of basis function products. Since these functions are usually Cartesian Gaussians, in this communication it is shown that the Fourier integrals can be efficiently calculated by exploiting an extension of the Obara–Saika recurrence fo
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Dissertations / Theses on the topic "Quantum chemistry calculation"

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Karaoz, Muzaffer Kaan. "Quantum Mechanical Calculation Of Nitrous Oxide Decomposition On Transition Metals." Master's thesis, METU, 2007. http://etd.lib.metu.edu.tr/upload/12608999/index.pdf.

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Nitrous oxide decomposition on Ag51, Au51, Pt22, Rh51 and Ir51 clusters representing (111) surface were studied quantum mechanically by using the method of ONIOM with high layer DFT region and low layer of molecular mechanics region utilizing universal force field (UFF). The basis set employed in the DFT calculations is the Los Alamos LANL2DZ effective core pseudo-potentials (ECP) for silver, gold, platinum, rhodium and iridium and 3-21G** for nitrogen, oxygen and hydrogen. Nitrous oxide was decomposed on the all metal surfaces investigated in this study by leaving oxygen atom adsorbed as supp
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Kindahl, Tomas. "Synthesis and development of compounds for nonlinear absorption of light." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-60190.

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High-intensity light — for instance that from a laser — can be destructive, not only to the human eye, but also to equipment such as imaging sensors and optical communication devices. Therefore, effective protection against such light is desirable. A protection device should ideally have high transmission to non-damaging light, and should also be fast-acting in order to effectively stop high-intensity light. In working towards a protection device, there is a need to conduct fundamental research in order to understand the processes involved. One of the photophysical processes of special interes
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Nepal, Binod. "Quantum Mechanical Studies of Charge Assisted Hydrogen and Halogen Bonds." DigitalCommons@USU, 2016. https://digitalcommons.usu.edu/etd/5027.

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This dissertation is mainly focused on charge assisted noncovalent interactions specially hydrogen and halogen bonds. Generally, noncovalent interactions are only weak forces of interaction but an introduction of suitable charge on binding units increases the strength of the noncovalent bonds by a several orders of magnitude. These charge assisted noncovalent interactions have wide ranges of applications from crystal engineering to drug design. Not only that, nature accomplishes a number of important tasks using these interactions. Although, a good number of theoretical and experimental studie
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Pan, Zhifang. "AB initio calculation of vibration frequencies, infrared intensities, and structures for: H₄+, LI₂H₂+ and LI₄+, and deuterated analogs : AB initio study of potential surface for decomposition of H₄ cluster derived from charge neutralization of H₄+Ion : AB initio study of the structures and vibrational frequencies of CF₄-and CF₃CL-." Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/27073.

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Jäger, Norbert. "Molekülmechanische und quantenchemische Berechnung der räumlichen und elektronischen Struktur von Vanadium(IV)- und Oxo-Rhenium(V)-Chelaten dreizähnig diacider Liganden." Phd thesis, Universität Potsdam, 1998. http://opus.kobv.de/ubp/volltexte/2005/154/.

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In dieser Arbeit wurden die Molekülstrukturen und die elektronischen Eigenschaften von Vanadium(IV)- und Oxo-Rhenium(V)-Chelaten mit einem kombinierten molekülmechanisch-quantenchemischen Ansatz untersucht, um sterische und elektronische Effekte der Komplexierung mit einem theoretischen Modell zu quantifizieren. Es konnte gezeigt werden, daß auf diese Weise detaillierte Aussagen zu den Bindungsverhältnissen der Metallchelate getroffen werden können. Die Berechnung der Molekülstrukturen gelingt mit exzellenter Übereinstimmung mit den Kristallstrukturen der Komplexe. Die molekülmechanischen Bere
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Russell, Caroline. "Quantum mechanical wavepacket calculations on chemical reactions." Thesis, University of Oxford, 1998. https://ora.ox.ac.uk/objects/uuid:bc8fa8c2-7fbd-4fb4-bddf-8086442e36b7.

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The quantum mechanical time-dependent wavepacket method is introduced in the context of the field of chemical dynamics. The theory of the method is presented for two processes of interest in dynamics: molecular photodissociation, and reactive scattering. For the first of these processes, an expression is derived for the absorption spectrum of a molecule undergoing an electronic bound-continuum transition. For the second process, a time-dependent formulation is obtained for the S-matrix, and the "flux formulation" for the calculation of initial state-selected reaction probabilities (ISSRPs) is
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Rich, Brian. "Ab Initio Quantum Chemistry Calculations of Phosphorous Oxide Caged Cluster Compounds." Digital Commons @ East Tennessee State University, 2013. https://dc.etsu.edu/honors/174.

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The objective of my thesis was to add to a catalogue of molecular structures that is being compiled as a part of the Standoff Detection Project. The optimized geometry of P8O20 and P20O20 were calculated using restricted Hartree-Fock Theory, using the standard quantum mechanics and computational chemistry programs ECCÈ and NWChem. Unfortunately, due to the extremely time consuming nature of these calculations there was not enough time to complete the calculations for P24O48 and P24O60.
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Simka, Harsono Siem 1969. "Application of quantum chemistry calculations in modeling chemical vapor deposition processes." Thesis, Massachusetts Institute of Technology, 1998. http://hdl.handle.net/1721.1/10065.

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Jansson, Magnus. "Quantum Chemical Calculations on ESR, Core Excitations, and Isotope Effects in Molecular Systems." Doctoral thesis, Uppsala University, Department of Quantum Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4226.

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<p>In this thesis, quantum chemical calculations are undertaken mostly in order to interpret experimental results, but also to learn about computational techniques, their performance and their limitations. In paper I, the ionization-cleavage process of alkenes is investigated and two pathways are followed, one of initial cleavage and subsequent ionization and on the opposite, the other one of initial ionization and subsequent cleavage. The calculations reveal that ionization is best described by a vertical process, which is much faster than the relaxation of the molecule to its ionized structu
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Lima, Gilson Alberto Rosa. "Análise de solubilização micelar através do uso de parâmetros derivados de química quântica." Universidade de São Paulo, 2000. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-02122015-124715/.

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Uma das propriedades fundamentais de soluções de micelas aquosas é sua capacidade de solubililizar uma ampla faixa de solutos orgânicos com diferentes graus de polaridade e hidrofobicidade. Recentemente Quina et. aI., estudaram as interações químicas específicas que governam a solubilidade para um ampla faixa de solutos orgânicos em micelas usando relações lineares de energia livre de solvatação (LSERs), baseado nos parâmetros empíricos do soluto desenvolvido por Abraham. O presente trabalho trata a solubilização de solutos orgânicos em micelas baseado em parâmetros obtidos unicamente da estru
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Books on the topic "Quantum chemistry calculation"

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Zaikov, G. E., V. A. Babkin, and A. K. Haghi. Quantum-chemical calculation of unique molecular systems. Apple Academic Press, 2014.

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C, Pisani, ed. Quantum-mechanical ab-initio calculation of the properties of crystalline materials. Springer-Verlag, 1996.

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Babkin, V. A. The quantumchemical calculation of fluorine-containing oxidizers of the differential fuels. Nova Science Publishers, 2007.

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Langhoff, Stephen R. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Springer Netherlands, 1995.

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Quantum chemical calculations of surfaces and interfaces of materials. American Scientific Publishers, 2009.

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Babkin, V. A., and G. E. Zaikov. Quantum-chemical calculations of molecular system as the basis of nanotechnologes in applied quantum chemistry. Nova Science Publishers, 2011.

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

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

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Walker, Ross C., and Andreas W. Goetz. Electronic structure calculations on graphics processing units: From quantum chemistry to condensed matter physics. John Wiley & Sons Inc., 2015.

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Poirier, Raymond. Handbook of Gaussian basis sets: A compendium for Ab-initio molecular orbital calculations. Elsevier, 1985.

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Book chapters on the topic "Quantum chemistry calculation"

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Onishi, Taku. "Atomic Orbital Calculation." In Quantum Computational Chemistry. Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5933-9_7.

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Onishi, Taku. "Molecular Orbital Calculation of Diatomic Molecule." In Quantum Computational Chemistry. Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5933-9_8.

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Shida, Norihiro, Kiyoshi Tanaka, and Kimio Ohno. "An ab initio calculation of vibrational states of the H3O+ ion." In Applied Quantum Chemistry. Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4746-7_27.

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Yamamoto, Shigeki, and Petr Bouř. "Calculation of Vibrational Spectra of Large Molecules from Their Fragments." In Frontiers of Quantum Chemistry. Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5651-2_8.

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Moccia, R., and P. Spizzo. "Magnesium Photoionization: a K-matrix Calculation with GTO Bases." In Strategies and Applications in Quantum Chemistry. Springer Netherlands, 1996. http://dx.doi.org/10.1007/0-306-46930-8_26.

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Wang, Baojun, Riguang Zhang, and Lixia Ling. "Quantum Chemistry Study on the Pyrolysis Mechanisms of Coal-Related Model Compounds." In Rate Constant Calculation for Thermal Reactions. John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9781118166123.ch8.

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Kanda, K., S. Yamanaka, T. Saito, et al. "Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory." In Quantum Systems in Chemistry and Physics. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-5297-9_25.

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Welsch, Ralph. "Chapter 10. Quantum-dynamical Calculation of Rate Constants in Polyatomic Reactions Employing the Quantum Transition State Concept." In Theoretical and Computational Chemistry Series. Royal Society of Chemistry, 2020. http://dx.doi.org/10.1039/9781839160370-00328.

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Tsipis, C. A., A. C. Tsipis, and C. E. Kefalidis. "Exploring the Catalytic Cycle of the Hydrosilylation of Alkenes Catalyzed by Hydrido-Bridged Diplatinum Complexes Using Electronic Structure Calculation Methods." In Fundamental World of Quantum Chemistry. Springer Netherlands, 2004. http://dx.doi.org/10.1007/978-94-017-0448-9_27.

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Goursot, A., and C. Daul. "Xα Electronic Structure of Transition Metal Halides: Calculation of Ligand-Field Multiplet States." In Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry. Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4656-9_15.

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Conference papers on the topic "Quantum chemistry calculation"

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Liu, Heng, and Hao Xu. "Analysis of UV-visible spectra of phthalocyanine compounds by quantum chemistry calculation." In Optical Sensing and Imaging Technology and Application, edited by Dong Liu, Haimei Gong, Mircea Guina, and Jin Lu. SPIE, 2018. http://dx.doi.org/10.1117/12.2503473.

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Li, Zhen, Shao-yi Chen, Shang-kun Gong, Bing Feng, and Zhou Zhou. "Quantum Chemistry Calculation of the SOF4 Product Formation Mechanism in SF6 Discharge Gas." In The International Conference on Management, Information and Communication (ICMIC2016) and the International Conference on Optics and Electronics Engineering (ICOEE2016). WORLD SCIENTIFIC, 2017. http://dx.doi.org/10.1142/9789813202689_0050.

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Jinglin, You, Wang Yuanyuan, Jiang Guochang, et al. "Quantum Chemistry ab initio Calculation Study of Structure and Raman Spectra of Aluminosilicates." In XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY. AIP, 2010. http://dx.doi.org/10.1063/1.3482692.

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Ikuo, Akira, Yusuke Yoshinaga, and Haruo Ogawa. "CG Teaching materials based on quantum chemical calculation for basic chemistry — An approach to the electronic textbook of basic chemistry linking chemical experiments." In 2013 IEEE 63rd Annual Conference International Council for Educational Media (ICEM). IEEE, 2013. http://dx.doi.org/10.1109/cicem.2013.6820170.

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"An Approach to the Electronic Textbook of Basic Chemistry Linking Chemical Experiments - CG Teaching Materials based on Quantum Chemical Calculation." In 5th International Conference on Computer Supported Education. SciTePress - Science and and Technology Publications, 2013. http://dx.doi.org/10.5220/0004387406880691.

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Ma, Jonathan H., Han Wang, David Prendergast, Andrew R. Neureuther, and Patrick Naulleau. "Investigating EUV radiation chemistry with first principle quantum chemistry calculations." In International Conference on Extreme Ultraviolet Lithography 2019, edited by Kurt G. Ronse, Paolo A. Gargini, Patrick P. Naulleau, and Toshiro Itani. SPIE, 2019. http://dx.doi.org/10.1117/12.2538558.

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Francis, Rusal R. "Reliability of cloud computing in Quantum Chemistry calculations." In 2012 International Conference on Cloud Computing Technologies, Applications and Management (ICCCTAM). IEEE, 2012. http://dx.doi.org/10.1109/iccctam.2012.6488084.

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Nicolaides, Cleanthes A. "A story of quantum chemistry: From research on energy transfer mechanism in collisions of the H2 ∑u+1 excited state, to the identification and calculation of novel light molecules that hold hydrogen in molecular form." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4938812.

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Laganà, Antonio, Osvaldo Gervasi, Ranieri Baraglia, and Domenico Laforenza. "Distributed computing for quantum reactive scattering calculations." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47752.

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Janes, Pete P., and Alistair P. Rendell. "Including Rigorous Numerical Bounds in Quantum Chemistry Calculations: Gaussian Integral Evaluation." In 2008 IEEE 11th International Conference on Computational Science and Engineering (CSE). IEEE, 2008. http://dx.doi.org/10.1109/cse.2008.14.

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Reports on the topic "Quantum chemistry calculation"

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Gordon, Mark S. Purchase of an Array Processor to Enhance Quantum Chemistry Calculations. Defense Technical Information Center, 1987. http://dx.doi.org/10.21236/ada191531.

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