Relevant bibliographies by topics / Quantum chemistry theory

Academic literature on the topic 'Quantum chemistry theory'

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Published: 4 June 2021
Last updated: 20 February 2023

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Journal articles on the topic "Quantum chemistry theory"

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Goodwin, William. "Quantum Chemistry and Organic Theory." Philosophy of Science 80, no. 5 (December 2013): 1159–69. http://dx.doi.org/10.1086/673734.

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TRUHLAR, D. G. "Quantum Chemistry: The Quantum Theory of Unimolecular Reactions." Science 228, no. 4704 (June 7, 1985): 1190–91. http://dx.doi.org/10.1126/science.228.4704.1190.

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Barden, Christopher J., and Henry F. Schaefer. "Quantum chemistry in the 21st century (Special topic article)." Pure and Applied Chemistry 72, no. 8 (January 1, 2000): 1405–23. http://dx.doi.org/10.1351/pac200072081405.

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Quantum chemistry is the field in which solutions to the Schrödinger equation are used to predict the properties of molecules and solve chemical problems. This paper considers possible future research directions in light of the discipline's past successes. After decades of incremental development—accompanied by a healthy dose of skepticism from the experimental community—the ready availability of fast computers has ushered in a "golden age" of quantum chemistry. In this new era of acceptance, theoretical predictions often precede experiment in small molecule chemistry, and quantum chemical methods play an ever greater role in biochemical and other larger systems. Quantum chemists increasingly divide their efforts along three fronts: high-level (spectroscopic) accuracy for small molecules, characterized by such techniques as Brueckner methods, r12 formalisms, and multireference calculations; parameterization- or extrapolation-based intermediate-level schemes (such as Gaussian-N theory) for medium molecules; and lower-level (chemical) accuracy for large molecules, characterized by density functional theory and linear scaling techniques. These tools, and quantum chemistry as a whole, are examined here from a historical perspective and with a view toward their future applications.
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Bartlett, Rodney J., and Monika Musiał. "Coupled-cluster theory in quantum chemistry." Reviews of Modern Physics 79, no. 1 (February 22, 2007): 291–352. http://dx.doi.org/10.1103/revmodphys.79.291.

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Sato, Hirofumi. "A modern solvation theory: quantum chemistry and statistical chemistry." Physical Chemistry Chemical Physics 15, no. 20 (2013): 7450. http://dx.doi.org/10.1039/c3cp50247c.

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Daniel, Chantal. "Ultrafast processes: coordination chemistry and quantum theory." Physical Chemistry Chemical Physics 23, no. 1 (2021): 43–58. http://dx.doi.org/10.1039/d0cp05116k.

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Chechetkina, Irina Igorevna. "Interpretation in theoretical chemistry (on the example of quantum chemistry and classical theory of structure." Философская мысль, no. 12 (December 2021): 43–53. http://dx.doi.org/10.25136/2409-8728.2021.12.36840.

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The subject of this research is the method of interpretation in theoretical chemistry as a combination of cognitive procedures and approaches on the example of interaction of the classical theory of structure and quantum chemistry within the framework of their history and logic of development. It is demonstrated that the process of interpretation encompasses several historical stages of the development of quantum chemistry, marking the transition from meaningful symbolic concepts of the theory of structure towards formal-logical quantum-chemical terms, and the reverse interaction of these theories – the implementation of the latter into the theory of structure. The interpretational method in quantum chemistry contributes to the construction of more complex mathematical schemes underlying the natural scientific content. Such schemes include various approximations and assumptions, as well as the elements of arbitrariness in selection of the mathematical schemes by the theoretician, which reduces the accuracy of explanations and predictions of quantum chemistry. The object of this research is the methodology of theoretical chemistry, in terms of which takes place the interaction between quantum chemistry and classical theory of structure, their cognitive abilities, structure and dynamics of theoretical knowledge. The novelty lies in the fact that the interpretation in natural sciences is yet to be fully research; the study of interpretation in the context of constructivist approach in the philosophy of science allows revealing the logical-methodological and gnoseological aspects of interpretation. The acquired results contribute to the methodology of chemistry, epistemology, and philosophy of science. It is concluded that the process of interpretation is the construction of more complex mathematical schemes, which leads to the gap between mathematical and natural scientific content of the concepts; between mathematical description, natural-scientific theoretical representations, and experiment. The gap is accompanied by origination of the new concepts of quantum chemistry as a result of integration of the various fields of knowledge and extinction of concepts of the classical theory of structure, as well as determination of the limits of mathematical method in chemistry.
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Harsha, Gaurav, Thomas M. Henderson, and Gustavo E. Scuseria. "Thermofield theory for finite-temperature quantum chemistry." Journal of Chemical Physics 150, no. 15 (April 21, 2019): 154109. http://dx.doi.org/10.1063/1.5089560.

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Hettema, Hinne. "Explanation and theory formation in quantum chemistry." Foundations of Chemistry 11, no. 3 (August 20, 2009): 145–74. http://dx.doi.org/10.1007/s10698-009-9075-8.

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Bhattacharyya, Kalishankar. "Electrocatalysis with quantum chemistry." EPJ Web of Conferences 268 (2022): 00007. http://dx.doi.org/10.1051/epjconf/202226800007.

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The following article presents a brief introduction to modeling an electrochemical reaction. Two crucial concepts, oxidation-reduction and acid-base reactions, are briefly illustrated to understand the structural changes of the electro-catalyst. These two concepts are applied to compute the stability of catalysts for electrochemical reactions from the density functional theory calculations.
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Dissertations / Theses on the topic "Quantum chemistry theory"

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Kryvohuz, Maksym. "Quantum-classical correspondence in response theory." Thesis, Massachusetts Institute of Technology, 2008. http://hdl.handle.net/1721.1/43759.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2008.
Includes bibliographical references (p. 113-118).
In this thesis, theoretical analysis of correspondence between classical and quantum dynamics is studied in the context of response theory. Thesis discusses the mathematical origin of time-divergence of classical response functions and explains the failure of classical dynamic perturbation theory. The method of phase space quantization and the method of semiclassical corrections are introduced to converge semiclassical expansion of quantum response function. The analysis of classical limit of quantum response functions in the Weyl-Wigner representation reveals the source of time-divergence of classical response functions and shows the non-commutativity of the limits of long time and small Planck constant. The classical response function is obtained as the leading term of the h-expansion of the Weyl-Wigner phase space representation and increases without bound at long times as a result of ignoring divergent higher order contributions. Systematical inclusion of higher order contributions improves the accuracy of the h expansion at finite times. The time interval for the quantum-classical correspondence is estimated for quasiperiodic dynamics and is shown to be inversely proportional to anharmonicity. The effects of dissipation on the correspondence between classical and quantum response functions are studied. The quantum-classical correspondence is shown to improve if coupling to the environment is introduced. In the last part of thesis the effect of quantum chaos on photon echo-signal of two-electronic state molecular systems is studied. The temporal photon echo signal is shown to reveal key information about the nuclear dynamics in the excited electronic state surface.
(cont.) The suppression of echo signals is demonstrated as a signature of level statistics that corresponds to the classically chaotic nuclear motion in the excited electronic state.
by Maksym Kryvohuz.
Ph.D.
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Babbush, Ryan Joseph. "Towards Viable Quantum Computation for Chemistry." Thesis, Harvard University, 2015. http://nrs.harvard.edu/urn-3:HUL.InstRepos:17467325.

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Since its introduction one decade ago, the quantum algorithm for chemistry has been among the most anticipated applications of quantum computers. However, as the age of industrial quantum technology dawns, so has the realization that even “polynomial” resource overheads are often prohibitive. There remains a large gap between the capabilities of existing hardware and the resources required to quantum compute classically intractable problems in chemistry. The primary contribution of this dissertation is to take meaningful steps towards reducing the costs of three approaches to quantum computing chemistry. First, we discuss how chemistry problems can be embedded in Hamiltonians suitable for commercially manufactured quantum annealing machines. We introduce schemes for more efficiently compiling problems to annealing Hamiltonians and apply the techniques to problems in protein folding, gene expression, and cheminformatics. Second, we introduce the first adiabatic quantum algorithm for fermionic simulation. Towards this end, we develop tools which embed arbitrary universal Hamiltonians in constrained hardware at a reduced cost. Finally, we turn our attention to the digital quantum algorithm for chemistry. By exploiting the locality of physical interactions, we quadratically reduce the number of terms which must be simulated. By analyzing the scaling of time discretization errors in terms of chemical properties, we obtain significantly tighter bounds on the minimum number of time steps which must be simulated. Also included in this dissertation is a protocol for preparing configuration interaction states that is asymptotically superior to all prior results and the details of the most accurate experimental quantum simulation of chemistry ever performed.
Chemical Physics
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Brooks, A. N. "The quantum theory of atom-triatom reactions." Thesis, University of Cambridge, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.316696.

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Gador, Niklas. "Curve-crossing quantum wavepacket dynamics - Experiment and theory." Doctoral thesis, KTH, Physics, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3754.

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In this thesis, I present experimental and theoretical workon quantum wavepacket dynamics in potential curve-crossings,using gas-phase Rb2 as working media. Particularly, we havefocused on curve-crossing cases with intermediate strengthcoupling, which leads to complicated wavepacket motion withe.g. large splittings and interference. Previous experiments onsuch systems are scarce.

Experimentally, femto-second pump-probe spectroscopy wasperformed using two independent optical parametric amplifiers.A near-effusive Rb2molecular beam source was developed to produce astable, high density and collision-free beam. Pump-probefluorescence was detected using an optical assembly designedfor good collection efficiency.

Theoretically, analysis of experimental data was aided byquantum dynamical calculations. The used numerical simulationprogram is powerful in its ability to include any number ofstates with coupling elements, together with a fully timepropagated pump pulse-molecule interaction. It was furtherdeveloped to include molecular rotation as a centrifugalcorrection term to the potential curves, and to do statisticalthermal averaging to permit direct comparison withexperiment.

Our work on the Rb2A-state system is a pioneering femto-secondexperimental curve-crossing study of a system of twointermediately coupled bound electronic states. The wavepacketfragments, following different roads, meet and interfere attheir return to the crossing. Thus, new results on theinterference properties of wavepacket dynamics in such a systemwere obtained, such as the existence of two hybrid diabatic/adiabatic trajectories, robust towards thermal averaging.Further, we show that certain scanning possibility existbetween relative contents of these two trajectories at elevatedtemperature by scanning the pump wavelength. The systemrepresents a quantum matter-wave close analogue to an opticalpulsed Michelson interferometer. The dynamics of the A-statesystem was also investigated by anisotropy measurements. Thehigh degree of signal to noise ratio obtained, revealed a newtype of small oscillatory structure, which the analysis showsoriginates from coupling between all degrees of freedom of theRb2molecule, namely electronic, vibrational androtational motion.

The results of the work on the higher lying D-state systemconsist of the determination of a parallel excitationmechanism, where two wavepackets are simultaneously created intwo different electronic states. Further analysis showed thattheir future dynamics proceed essentially independently. Oneperforms adiabatic dynamics in a single‘shelf-shaped’state, while the other goes throughcurve-crossings of somewhat weaker coupling strength thanintermediate. We propose the shape of the final, unknown,pump-probe states, guided by the quantum dynamical simulationstogether with the experimental data.

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Rubensson, Emanuel H. "Matrix Algebra for Quantum Chemistry." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-9447.

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Ying, Fuming. "Application and development of quantum chemical methods. Density functional theory and valence bond theory." Licentiate thesis, KTH, Teoretisk kemi, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-25033.

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This thesis deals with two disjoint subdiciplines of quantum chemistry.  One isthe most used electronic structure method today, density functional theory(DFT), and the other one of the least used electronic structure methods,valence bond theory (VB).  The work on DFT is based on previous developments inthe department in density functional response theory and involves studies ofhyperfine coupling constants which are measured in electron paramagneticresonance experiments.  The method employed is a combination of arestricted-unrestriced approaches which allows for adequate description of spinpolarization without spin contamination, and spin-orbit corrections to accountfor heavy atom effects useing degenerate perturbation theory.  The work anvalence bond theory is a new theoretical approach to higher-order derivatives.The orbital derivatives are complicated by the fact that the wave functions areconstructed from determinants of non-orthogonal orbitals. An approach based onnon-orthogonal second-quantization in biorthogonal basis sets leads tostraightforward derivations without explicit references to overlap matrices.These formulas are relevant for future applications in time-dependent valencebond theory.
QC 20101006
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Rasmussen, Andrew Musso. "Theory of the Control of Ultrafast Interfacial Electron Transfer." Thesis, Northwestern University, 2015. http://pqdtopen.proquest.com/#viewpdf?dispub=3705348.

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This dissertation describes the theoretial exploration of electron transfer (ET) processes at the interface between bulk and molecular or nanoscale materials. Analysis of simple model Hamiltonians, those for the two- and three-level electronic systems as well as for a single electronic level coupled to a continuum, inform an understanding of electron transfer in nontrivial systems. A new treatment of the three-level system at an undergraduate level encapsulates the hopping and superexchange mechanisms of electron transfer. The elegance of the behavior of ET from a single-level/continuum system precedes a treatment of the reverse process—quasicontinuum-to-discrete level ET. This reverse process, relevant to ET from a bulk material to a semiconductor quantum dot (QD) offers a handle for the coherent control of ET at an interface: the shape of an electronic wavepacket within the quasicontinuum. An extension of the single-level-to-continuum ET process is the injection of an electron from a QD to a wide-bandgap semiconductor nanoparticle (NP). We construct a minimal model to explain trends in ET rates at the QD/NP interface as a function of QD size. Finally, we propose a scheme to gate ET through a molecular junction via the coherent control of the torsional mode(s) of a linking molecule within the junction.

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Lao, Ka Un. "Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems." The Ohio State University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=osu1457973344.

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Abrams, Micah Lowell. "General-Order Single-Reference and Mulit-Reference Methods in Quantum Chemistry." Diss., Georgia Institute of Technology, 2005. http://hdl.handle.net/1853/6852.

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Many-body perturbation theory and coupled-cluster theory, combined with carefully constructed basis sets, can be used to accurately compute the properties of small molecules. We applied a series of methods and basis sets aimed at reaching the ab initio limit to determine the barrier to planarity for ethylene cation. For potential energy surfaces corresponding to bond dissociation, a single Slater determinant is no longer an appropriate reference, and the single-reference hierarchy breaks down. We computed full configuration interaction benchmark data for calibrating new and existing quantum chemical methods for the accurate description of potential energy surfaces. We used the data to calibrate single-reference configuration interaction, perturbation theory, and coupled-cluster theory and multi-reference configuration interaction and perturbation theory, using various types of molecular orbitals, for breaking single and multiple bonds on ground-state and excited-state surfaces. We developed a determinant-based method which generalizes the formulation of many-body wave functions and energy expectation values. We used the method to calibrate single-reference and multi-reference configuration interaction and coupled-cluster theories, using different types of molecular orbitals, for the symmetric dissociation of water. We extended the determinant-based method to work with general configuration lists, enabling us to study, for the first time, arbitrarily truncated coupled-cluster wave functions. We used this new capability to study the importance of configurations in configuration interaction and coupled-cluster wave functions at different regions of a potential energy surface.
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Clarke, John Nicholas. "Applications of modern valence bond theory to small molecules." Thesis, University of Liverpool, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.260246.

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Books on the topic "Quantum chemistry theory"

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Kostyukov, Viktor. Theory of quantum chemistry. ru: INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1090584.

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The textbook summarizes the basic theories of quantum chemistry. A comparative analysis of the computational efficiency of computational algorithms implementing these theories from the point of view of the ratio "accuracy — resource intensity" is performed. Considerable attention is paid to the problem of accounting for electronic correlation, as well as relativistic quantum chemical effects. Meets the requirements of the federal state educational standards of higher education of the latest generation. It is intended for undergraduate students of higher educational institutions; it can be used by graduate students studying materials science, structural, organic and physical chemistry, molecular biology and biophysics, biotechnology.
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Quantum chemistry. 6th ed. Upper Saddle River, N.J: Prentice Hall, 2008.

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N, Levine Ira. Quantum chemistry. 5th ed. Upper Saddle River, N.J: Prentice Hall, 2000.

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Quantum chemistry. 4th ed. Englewood Cliffs, N.J: Prentice Hall, 1991.

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The quantum classical theory. Oxford: Oxford University Press, 2003.

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Paolo, Carloni, and Alber Frank, eds. Quantum medicinal chemistry. Weinheim: Wiley-VCH, 2002.

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1955-, Nichols Jeffrey Allen, ed. Quantum mechanics in chemistry. New York: Oxford University Press, 1997.

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1942-, Ratner Mark A., ed. Quantum mechanics in chemistry. Mineola, N.Y: Dover Publications, 2002.

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1942-, Ratner Mark A., ed. Quantum mechanics in chemistry. Englewood Cliffs, N.J: Prentice Hall, 1993.

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Sabin, John R., and Erkki Brandas. Theory of confined quantum systems. Boston: Elsevier, 2009.

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Book chapters on the topic "Quantum chemistry theory"

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Onishi, Taku. "Quantum Theory." In Quantum Computational Chemistry, 3–11. Singapore: Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5933-9_1.

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Prasad, Ram Yatan, and Pranita. "Quantum Theory." In Computational Quantum Chemistry, 1–29. 2nd ed. Second edition. | Boca Raton : CRC Press, 2021.: CRC Press, 2021. http://dx.doi.org/10.1201/9781003133605-1.

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Tsuneda, Takao. "Quantum Chemistry." In Density Functional Theory in Quantum Chemistry, 1–33. Tokyo: Springer Japan, 2014. http://dx.doi.org/10.1007/978-4-431-54825-6_1.

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Veszprémi, Tamás, and Miklós Fehér. "Fundamentals of Group Theory." In Quantum Chemistry, 3–27. Boston, MA: Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4189-9_1.

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Veszprémi, Tamás, and Miklós Fehér. "The Theory of Electron Density." In Quantum Chemistry, 173–99. Boston, MA: Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4189-9_8.

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Cropper, William H. "Quantum Theory." In Mathermatica® Computer Programs for Physical Chemistry, 69–90. New York, NY: Springer New York, 1998. http://dx.doi.org/10.1007/978-1-4612-2204-0_4.

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Prasad, Ram Yatan, and Pranita. "Density Functional Theory." In Computational Quantum Chemistry, 647–64. 2nd ed. Second edition. | Boca Raton : CRC Press, 2021.: CRC Press, 2021. http://dx.doi.org/10.1201/9781003133605-14.

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Hofmann, Andreas. "Quantum Theory of Atoms." In Physical Chemistry Essentials, 299–318. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-74167-3_10.

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Korchef, Atef. "Introduction to Quantum Theory." In Understanding General Chemistry, 123–56. Boca Raton: CRC Press, 2022. http://dx.doi.org/10.1201/9781003257059-6.

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Prasad, Ram Yatan, and Pranita. "Hückel Molecular Orbital Theory/Method." In Computational Quantum Chemistry, 563–645. 2nd ed. Second edition. | Boca Raton : CRC Press, 2021.: CRC Press, 2021. http://dx.doi.org/10.1201/9781003133605-13.

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Conference papers on the topic "Quantum chemistry theory"

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Guilin Lu, XunLei Wu, and ShaoHong Wang. "Wavelet transform theory applied research in quantum chemistry." In 2011 2nd International Conference on Control, Instrumentation, and Automation (ICCIA). IEEE, 2011. http://dx.doi.org/10.1109/icciautom.2011.6183927.

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Lu, Guilin, XunLei Wu, and ShaoHong Wang. "Wavelet Transform Theory Applied Research In Quantum Chemistry." In 2013 2nd International Conference on Intelligent System and Applied Material. Ottawa: EDUGAIT Press, 2013. http://dx.doi.org/10.12696/gsam.2013.0851.

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Porter, Richard N., Dong-Qing Wei, and Xi-Jun Wang. "The Quantum Field Theory of the Ensemble Operator." In THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008. AIP, 2009. http://dx.doi.org/10.1063/1.3108378.

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André, Jean-Marie. "Quantum chemistry, band structures and polymers." In THEORY AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY: THE FIRST DECADE OF THE SECOND MILLENNIUM: International Congress TACC-2012. AIP, 2012. http://dx.doi.org/10.1063/1.4730649.

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Zunger, Alex. "Pseudopotential Theory of Semiconductor Quantum Dots, Wires and Films." In Chemistry and Physics of Small-Scale Structures. Washington, D.C.: Optica Publishing Group, 1997. http://dx.doi.org/10.1364/cps.1997.ctua.4.

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The electronic structure of nanostructures has been almost universally addressed by the “standard model” of effective-mass k·p envelope function approach. While eminently successful for quantum wells, this model breaks down for small structures, in particular, for small dots and wires[l]. Until recently, it was impractical to test the “standard model” against more general approaches that allow many-band (Γ-X-L) coupling. However, it is now possible, due to special tricks[2], to apply the all-band pseudopotential method to 103 - 104 atom nanostructures. This shows (i) how the “standard model” fails, for thin superlattices, [3], (ii) how size effect lead to a reduction in dielectric constants[3] and to band gaps that differ from what is expected in effective-mass theory, (iii) the emergence of a “zero-confinement state” in 2D films [4], (iv) that small dots of III-V materials have an indirect gap that converts to direct above a critical size[5], (v) how the spectra of CdSe dots evolve from the bulk[6] and (vi) how the spectra of dots of Si, GaAs, InP and CdSe compare with experiment, and (vii) how the use of pseudopotential wavefunctions leads to very different electron-hole coulomb and exchange energies relative to the “standard model”.
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Perera, Ajith, Theodore E. Simos, and George Maroulis. "Predictive Quantum Chemistry: A Step Toward “Chemistry Without Test Tubes”." In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2835948.

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Malikova, Evgeniya, Valery Adzhiev, Oleg Fryazinov, and Alexander Pasko. "Visual-auditory Volume Rendering of Dynamic Quantum Chemistry Molecular Fields." In 11th International Conference on Information Visualization Theory and Applications. SCITEPRESS - Science and Technology Publications, 2020. http://dx.doi.org/10.5220/0008957001930200.

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Glushkov, A. V., S. V. Malinovskaya, O. Yu Khetselius, A. V. Loboda, Dong-Qing Wei, and Xi-Jun Wang. "Monte-Carlo Quantum Chemistry of Biogene Amines. Laser and Neutron Capture Effects." In THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008. AIP, 2009. http://dx.doi.org/10.1063/1.3108371.

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Dive, Georges, Dominique Dehareng, Theodore E. Simos, and George Maroulis. "Applied Quantum Chemistry to Design Antibiotics." In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836068.

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Burghardt, I., E. R. Bittner, H. Tamura, Dong-Qing Wei, and Xi-Jun Wang. "Ultrafast Electronic Processes At Semiconductor Polymer Heterojunctions: A Molecular-Level, Quantum-Dynamical Analysis." In THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008. AIP, 2009. http://dx.doi.org/10.1063/1.3108365.

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