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Статті в журналах з теми "Quantum chemistry"

Автор: Grafiati

Опубліковано: 4 червня 2021

Оновлено: 30 липня 2024

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1

Johnson, Jeffrey Allan. "The Case of the Missing German Quantum Chemists." Historical Studies in the Natural Sciences 43, no. 4 (November 2012): 391–452. http://dx.doi.org/10.1525/hsns.2013.43.4.391.

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This paper discusses factors limiting the development of a modern, quantum-based chemistry in Nazi Germany. The first part presents a case study of industrial research in Nazi Germany that suggests the delayed introduction of space-filling molecular models into structural analysis and synthesis in industrial organic chemistry, almost a decade after their invention by a German physicist. Was this symptomatic of a broader pattern of neglect of quantum chemistry in Nazi Germany? To answer this question this paper examines the origins of such models, and their appearance (or not) in selected textbooks and monographs dealing with problems in the interdisciplinary borderland between the physical and organic dimensions of chemistry. While it appears that those on the physical side were more comfortable with such models than those on the organic side, it is also clear that even a theoretically unsophisticated organic chemist could learn to use these models effectively, without necessarily understanding the intricacies of the quantum chemistry on which they were based. Why then were they not better integrated into mainstream chemical education? To this end the second part discusses three phases (pre-1933, 1933–38, 1939–43) of the broader scientific, institutional, and political contexts of efforts to reform or “modernize” chemical education among many groups in Germany, particularly through the Association of Laboratory Directors in German Universities and Colleges, the autonomous group that administered the predoctoral qualifying examination (Association Examination) for chemistry students until its dissolution in 1939 by the Education Ministry and the establishment of the first official certifying examination and associated title for chemists, the Diplom-Chemiker (certified chemist). Continuing debates modified the examination in 1942–43, but given the limitations imposed by the political and wartime contexts, and the need to accelerate chemical training for the purposes of industrial and military mobilization, the resulting chemical education could not produce students adequately trained in the modern physical science emerging elsewhere in the world. Quantum chemists remained missing in action in Nazi Germany.

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2

W.J.O.-T. "Quantum Chemistry." Journal of Molecular Structure: THEOCHEM 279 (February 1993): 321–22. http://dx.doi.org/10.1016/0166-1280(93)90081-l.

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3

J.W. "Quantum chemistry." Journal of Molecular Structure: THEOCHEM 121 (March 1985): 317. http://dx.doi.org/10.1016/0166-1280(85)80072-5.

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4

W, J. "Quantum chemistry." Journal of Molecular Structure: THEOCHEM 136, no. 1-2 (March 1986): 201. http://dx.doi.org/10.1016/0166-1280(86)87075-0.

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5

Rempel, A. A., O. V. Ovchinnikov, I. A. Weinstein, S. V. Rempel, Yu V. Kuznetsova, A. V. Naumov, M. S. Smirnov, I. Yu Eremchev, A. S. Vokhmintsev, and S. S. Savchenko. "Quantum dots: modern methods of synthesis and optical properties." Russian Chemical Reviews 93, no. 4 (April 2024): RCR5114. http://dx.doi.org/10.59761/rcr5114.

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Анотація:

Quantum dots are the most exciting representatives of nanomaterials. They are synthesized by modern methods of nanotechnology pertaining to both inorganic and organic chemistry. Quantum dots possess unique physical and chemical properties; therefore, they are used in very different fields of physics, chemistry, biology, engineering and medicine. It is not surprising that the Nobel Prize in chemistry in 2023 was given for discovery and synthesis of quantum dots. In this review, modern methods of synthesis of quantum dots, their optical properties and practical applications are analyzed. In the beginning, a short historical background of quantum dots is given. Many gifted scientists, including chemists and physicists, were engaged in these studies. The synthesis of quantum dots in solid and liquid matrices is described in detail. Quantum dots are well-known owing to their unique optical properties, that is why the attention in the review is focused on the quantum-size effect. The causes for fascinating blinking of quantum dots and techniques for observation of a single quantum dot are explained. The last part of the review describes important applications of quantum dots in biology, medicine and quantum technologies.<br> Bibliography — 772 references.

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6

Clark, Timothy, and Martin G. Hicks. "Models of necessity." Beilstein Journal of Organic Chemistry 16 (July 13, 2020): 1649–61. http://dx.doi.org/10.3762/bjoc.16.137.

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Анотація:

The way chemists represent chemical structures as two-dimensional sketches made up of atoms and bonds, simplifying the complex three-dimensional molecules comprising nuclei and electrons of the quantum mechanical description, is the everyday language of chemistry. This language uses models, particularly of bonding, that are not contained in the quantum mechanical description of chemical systems, but has been used to derive machine-readable formats for storing and manipulating chemical structures in digital computers. This language is fuzzy and varies from chemist to chemist but has been astonishingly successful and perhaps contributes with its fuzziness to the success of chemistry. It is this creative imagination of chemical structures that has been fundamental to the cognition of chemistry and has allowed thought experiments to take place. Within the everyday language, the model nature of these concepts is not always clear to practicing chemists, so that controversial discussions about the merits of alternative models often arise. However, the extensive use of artificial intelligence (AI) and machine learning (ML) in chemistry, with the aim of being able to make reliable predictions, will require that these models be extended to cover all relevant properties and characteristics of chemical systems. This, in turn, imposes conditions such as completeness, compactness, computational efficiency and non-redundancy on the extensions to the almost universal Lewis and VSEPR bonding models. Thus, AI and ML are likely to be important in rationalizing, extending and standardizing chemical bonding models. This will not affect the everyday language of chemistry but may help to understand the unique basis of chemical language.

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7

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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Анотація:

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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8

Makushin, K. M., M. D. Sapova, and A. K. Fedorov. "Quantum computing library for quantum chemistry applications." Journal of Physics: Conference Series 2701, no. 1 (February 1, 2024): 012032. http://dx.doi.org/10.1088/1742-6596/2701/1/012032.

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Abstract Quantum computing is aimed to solve tasks, which are believed to be exponentially hard to existing computational devices and tools. A prominent example of such classically hard problems is simulating complex quantum many-body systems, in particular, for quantum chemistry. However, solving realistic quantum chemistry problems with quantum computers encounters various difficulties, which are related, first, to limited computational capabilities of existing quantum devices and, second, to the efficiency of algorithmic approaches. In the present work, we address the algorithmic side of quantum chemistry applications by introducing a Python 3 code library, whose primary objective is to speed up the development of variational quantum algorithms for electronic structure problems. We describe the various features and capabilities of this library, including its ease in constructing customized versions of variational quantum algorithms. We elucidate how the developed library allows one to design quantum circuits and enable for the efficient execution of quantum algorithms. Furthermore, the library facilitates the integration of classical and quantum algorithms for hybrid computations and helps to realize the cross-verification of data with traditional computational methods, thereby enhancing the overall reliability of quantum chemistry simulations.

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9

Arrazola, Juan Miguel, Olivia Di Matteo, Nicolás Quesada, Soran Jahangiri, Alain Delgado, and Nathan Killoran. "Universal quantum circuits for quantum chemistry." Quantum 6 (June 20, 2022): 742. http://dx.doi.org/10.22331/q-2022-06-20-742.

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Universal gate sets for quantum computing have been known for decades, yet no universal gate set has been proposed for particle-conserving unitaries, which are the operations of interest in quantum chemistry. In this work, we show that controlled single-excitation gates in the form of Givens rotations are universal for particle-conserving unitaries. Single-excitation gates describe an arbitrary U(2) rotation on the two-qubit subspace spanned by the states |01⟩,|10⟩, while leaving other states unchanged – a transformation that is analogous to a single-qubit rotation on a dual-rail qubit. The proof is constructive, so our result also provides an explicit method for compiling arbitrary particle-conserving unitaries. Additionally, we describe a method for using controlled single-excitation gates to prepare an arbitrary state of a fixed number of particles. We derive analytical gradient formulas for Givens rotations as well as decompositions into single-qubit and CNOT gates. Our results offer a unifying framework for quantum computational chemistry where every algorithm is a unique recipe built from the same universal ingredients: Givens rotations.

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10

Hastings, Matthew B., Dave Wecker, Bela Bauer, and Matthias Troyer. "Improving quantum algorithms for quantum chemistry." Quantum Information and Computation 15, no. 1&2 (January 2015): 1–21. http://dx.doi.org/10.26421/qic15.1-2-1.

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We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from linear or logarithmic in the number of orbitals to a constant. Our modification does not require additional ancilla qubits. Then, we demonstrate how many operations can be parallelized, leading to a further linear decrease in the parallel depth of the circuit, at the cost of a small constant factor increase in number of qubits required. Thirdly, we modify the term order in the Trotter-Suzuki decomposition, significantly reducing the error at given Trotter-Suzuki timestep. A final improvement modifies the Hamiltonian to reduce errors introduced by the non-zero Trotter-Suzuki timestep. All of these techniques are validated using numerical simulation and detailed gate counts are given for realistic molecules.

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11

Li, Yifan, Jiaqi Hu, Xiao‐Ming Zhang, Zhigang Song, and Man‐Hong Yung. "Variational Quantum Simulation for Quantum Chemistry." Advanced Theory and Simulations 2, no. 4 (January 23, 2019): 1800182. http://dx.doi.org/10.1002/adts.201800182.

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12

Dykstra, C. E., and B. Kirtman. "Local Quantum Chemistry." Annual Review of Physical Chemistry 41, no. 1 (October 1990): 155–74. http://dx.doi.org/10.1146/annurev.pc.41.100190.001103.

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13

Bradlyn, Barry, L. Elcoro, Jennifer Cano, M. G. Vergniory, Zhijun Wang, C. Felser, M. I. Aroyo, and B. Andrei Bernevig. "Topological quantum chemistry." Nature 547, no. 7663 (July 2017): 298–305. http://dx.doi.org/10.1038/nature23268.

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14

Helgaker, Trygve, Wim Klopper, and David P. Tew. "Quantitative quantum chemistry." Molecular Physics 106, no. 16-18 (August 20, 2008): 2107–43. http://dx.doi.org/10.1080/00268970802258591.

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15

Cavalleri, Matteo. "Quantum chemistry reloaded." International Journal of Quantum Chemistry 113, no. 1 (November 22, 2012): 1. http://dx.doi.org/10.1002/qua.24364.

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16

Visscher, Lucas. "Relativistic Quantum Chemistry." Advanced Materials 21, no. 31 (August 21, 2009): 3217. http://dx.doi.org/10.1002/adma.200901821.

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17

Marti, Konrad H., and Markus Reiher. "Haptic quantum chemistry." Journal of Computational Chemistry 30, no. 13 (October 2009): 2010–20. http://dx.doi.org/10.1002/jcc.21201.

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18

W.J.O.-T. "Applied quantum chemistry." Journal of Molecular Structure: THEOCHEM 152, no. 3-4 (July 1987): 361–62. http://dx.doi.org/10.1016/0166-1280(87)80079-9.

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19

Ot, W. J. "Computational quantum chemistry." Journal of Molecular Structure: THEOCHEM 207, no. 3-4 (June 1990): 333. http://dx.doi.org/10.1016/0166-1280(90)85035-l.

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20

Martínez González, Juan Camilo. "About the Ontology of Quantum Chemistry." Tópicos, Revista de Filosofía, no. 58 (December 13, 2019): 325–46. http://dx.doi.org/10.21555/top.v0i58.1045.

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Анотація:

Quantum chemistry is the branch of chemistry whose primary focus is the application of quantum mechanics to chemical systems at the molecular level. Precisely due to its peculiar position between chemistry and physics, in the last times it has begun to engage the interest of the philosophers of chemistry. Nevertheless, in this philosophical field, quantum chemistry has been studied mainly from a historical viewpoint or from a perspective interested on methodological issues. By contrast, the question that will guide this article is: what kind of ontic items are those studied by quantum chemistry? In order to develop the argumentation, first the relevance of the ontological questions will be addressed. Then, it will be considered in what measure the Born-Oppenheimer approximation and the quantum-chemistry concept of electron fit in the quantum theoretical context. Finally, some issues about what quantum chemistry refers to will be discussed.

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21

Wei, Shijie, Hang Li, and GuiLu Long. "A Full Quantum Eigensolver for Quantum Chemistry Simulations." Research 2020 (March 23, 2020): 1–11. http://dx.doi.org/10.34133/2020/1486935.

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Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry, and condensed matter physics. Here, we propose a full quantum eigensolver (FQE) algorithm to calculate the molecular ground energies and electronic structures using quantum gradient descent. Compared to existing classical-quantum hybrid methods such as variational quantum eigensolver (VQE), our method removes the classical optimizer and performs all the calculations on a quantum computer with faster convergence. The gradient descent iteration depth has a favorable complexity that is logarithmically dependent on the system size and inverse of the precision. Moreover, the FQE can be further simplified by exploiting a perturbation theory for the calculations of intermediate matrix elements and obtaining results with a precision that satisfies the requirement of chemistry application. The full quantum eigensolver can be implemented on a near-term quantum computer. With the rapid development of quantum computing hardware, the FQE provides an efficient and powerful tool to solve quantum chemistry problems.

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22

Fan, Yi, Jie Liu, Xiongzhi Zeng, Zhiqian Xu, Honghui Shang, Zhenyu Li, and Jinlong Yang. "Q<sup>2</sup>Chemistry: A quantum computation platform for quantum chemistry." JUSTC 52, no. 12 (2022): 2. http://dx.doi.org/10.52396/justc-2022-0118.

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Quantum computers provide new opportunities for quantum chemistry. In this article,we present a versatile, extensible, and efficient software package, named Q<sup>2</sup>Chemistry, for developing quantum algorithms and quantum inspired classical algorithms in the field of quantum chemistry. In Q<sup>2</sup>Chemistry, the wave function and Hamiltonian can be conveniently mapped into the qubit space, then quantum circuits can be generated corresponding to a specific quantum algorithm already implemented in the package or newly developed by the users. The generated circuits can be dispatched to either a physical quantum computer, if available, or to the internal virtual quantum computer realized by simulating quantum circuits on classical computers. As demonstrated by our benchmark simulations, Q<sup>2</sup>Chemistry achieves excellent performance in simulating medium scale quantum circuits using the matrix product state algorithm. Applications of Q<sup>2</sup>Chemistry to simulate molecules and periodic systems are given with performance analysis.

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23

Bauer, Bela, Sergey Bravyi, Mario Motta, and Garnet Kin-Lic Chan. "Quantum Algorithms for Quantum Chemistry and Quantum Materials Science." Chemical Reviews 120, no. 22 (October 22, 2020): 12685–717. http://dx.doi.org/10.1021/acs.chemrev.9b00829.

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24

Bozhenko, K. V. "Regarding certain stages of the development of quantum chemistry in Russia: Experience from the Ya.K. Syrkin Department of Physical Chemistry of the M.V. Lomonosov Institute of Fine Chemical Technologies." Fine Chemical Technologies 18, no. 4 (October 7, 2023): 298–314. http://dx.doi.org/10.32362/2410-6593-2023-18-4-298-314298.

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Анотація:

Objectives. To analyze the history of the development of quantum chemistry and software for quantum chemical calculations in Russia at the Ya.K. Syrkin Department of Physical Chemistry of the M.V. Lomonosov Institute of Fine Chemical Technologies of RTU MIREA.Results. This work presents a historical overview of the development of quantum chemistry at the Ya.K. Syrkin Department of Physical Chemistry from Academician Ya.K. Syrkin to Professor V.R. Flid. It provides a summary of the work with the participation of the author in 1980s–1990s. Quantum-chemical models used to describe some of the intercalation reactions in a bond are considered in comparison with the well-known Woodward–Hoffman and Fukui approaches. The work outlines fundamentals of studies on the design of bifunctional compounds.Conclusions. The physical significance of the exchange interaction constant is given a visual meaning: it establishes the change in spin density on the metals forming complexes of the type in question when passing from isolated cations in the composition of the complexes. The work provides recommendations to synthetic chemists regarding the selection of components in the synthesis of magnetic sublattices of bifunctional materials. It also examines the high level of scientific research carried out at the Ya.K. Syrkin Department of Physical Chemistry and its relevance to the world science level.

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25

Bozhenko, K. V. "Regarding certain stages of the development of quantum chemistry in Russia: Experience from the Ya.K. Syrkin Department of Physical Chemistry of the M.V. Lomonosov Institute of Fine Chemical Technologies." Fine Chemical Technologies 18, no. 4 (October 7, 2023): 298–314. http://dx.doi.org/10.32362/2410-6593-2023-18-4-298-314.

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Анотація:

Objectives. To analyze the history of the development of quantum chemistry and software for quantum chemical calculations in Russia at the Ya.K. Syrkin Department of Physical Chemistry of the M.V. Lomonosov Institute of Fine Chemical Technologies of RTU MIREA.Results. This work presents a historical overview of the development of quantum chemistry at the Ya.K. Syrkin Department of Physical Chemistry from Academician Ya.K. Syrkin to Professor V.R. Flid. It provides a summary of the work with the participation of the author in 1980s–1990s. Quantum-chemical models used to describe some of the intercalation reactions in a bond are considered in comparison with the well-known Woodward–Hoffman and Fukui approaches. The work outlines fundamentals of studies on the design of bifunctional compounds.Conclusions. The physical significance of the exchange interaction constant is given a visual meaning: it establishes the change in spin density on the metals forming complexes of the type in question when passing from isolated cations in the composition of the complexes. The work provides recommendations to synthetic chemists regarding the selection of components in the synthesis of magnetic sublattices of bifunctional materials. It also examines the high level of scientific research carried out at the Ya.K. Syrkin Department of Physical Chemistry and its relevance to the world science level.

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26

Clary, D. C. "CHEMISTRY: Quantum Chemistry of Complex Systems." Science 314, no. 5797 (October 13, 2006): 265–66. http://dx.doi.org/10.1126/science.1133434.

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27

Lanyon, B. P., J. D. Whitfield, G. G. Gillett, M. E. Goggin, M. P. Almeida, I. Kassal, J. D. Biamonte, et al. "Towards quantum chemistry on a quantum computer." Nature Chemistry 2, no. 2 (January 10, 2010): 106–11. http://dx.doi.org/10.1038/nchem.483.

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28

Kaijser, Per. "Will quantum chemistry benefit from quantum computers?" International Journal of Quantum Chemistry 109, no. 13 (November 5, 2009): 3003–7. http://dx.doi.org/10.1002/qua.22062.

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29

Flick, Johannes, Nicholas Rivera, and Prineha Narang. "Strong light-matter coupling in quantum chemistry and quantum photonics." Nanophotonics 7, no. 9 (September 8, 2018): 1479–501. http://dx.doi.org/10.1515/nanoph-2018-0067.

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Анотація:

AbstractIn this article, we review strong light-matter coupling at the interface of materials science, quantum chemistry, and quantum photonics. The control of light and heat at thermodynamic limits enables exciting new opportunities for the rapidly converging fields of polaritonic chemistry and quantum optics at the atomic scale from a theoretical and computational perspective. Our review follows remarkable experimental demonstrations that now routinely achieve the strong coupling limit of light and matter. In polaritonic chemistry, many molecules couple collectively to a single-photon mode, whereas, in the field of nanoplasmonics, strong coupling can be achieved at the single-molecule limit. Theoretical approaches to address these experiments, however, are more recent and come from a spectrum of fields merging new developments in quantum chemistry and quantum electrodynamics alike. We review these latest developments and highlight the common features between these two different limits, maintaining a focus on the theoretical tools used to analyze these two classes of systems. Finally, we present a new perspective on the need for and steps toward merging, formally and computationally, two of the most prominent and Nobel Prize-winning theories in physics and chemistry: quantum electrodynamics and electronic structure (density functional) theory. We present a case for how a fully quantum description of light and matter that treats electrons, photons, and phonons on the same quantized footing will unravel new quantum effects in cavity-controlled chemical dynamics, optomechanics, nanophotonics, and the many other fields that use electrons, photons, and phonons.

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30

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 (September 13, 2007): 2799–812. http://dx.doi.org/10.1098/rsta.2007.0018.

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Анотація:

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 proteins are becoming a realistic possibility, an achievement that would have been unimaginable to the early pioneers of quantum chemistry. In this article we will describe ongoing work towards this goal, focusing on the calculation of protein infrared amide bands directly with quantum chemical methods.

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31

Lu, Dawei, Nanyang Xu, Boruo Xu, Zhaokai Li, Hongwei Chen, Xinhua Peng, Ruixue Xu, and Jiangfeng Du. "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 (October 13, 2012): 4734–47. http://dx.doi.org/10.1098/rsta.2011.0360.

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Анотація:

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 resonance systems. We conclude that quantum simulation will surpass classical computers for quantum chemistry in the near future.

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32

Raucci, Umberto, Alessio Valentini, Elisa Pieri, Hayley Weir, Stefan Seritan, and Todd J. Martínez. "Voice-controlled quantum chemistry." Nature Computational Science 1, no. 1 (January 2021): 42–45. http://dx.doi.org/10.1038/s43588-020-00012-9.

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33

Kryachko, E. S., and J. L. Calais. "New Books: Quantum Chemistry." Physics Essays 8, no. 4 (December 1995): 645. http://dx.doi.org/10.4006/1.3029210.

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34

Argüello-Luengo, Javier, Alejandro González-Tudela, Tao Shi, Peter Zoller, and J. Ignacio Cirac. "Analogue quantum chemistry simulation." Nature 574, no. 7777 (October 9, 2019): 215–18. http://dx.doi.org/10.1038/s41586-019-1614-4.

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35

Molski, Marcin. "Tachyons and Quantum Chemistry." Journal of Chemical Education 78, no. 3 (March 2001): 397. http://dx.doi.org/10.1021/ed078p397.

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36

Kareš, Václav. "0-brane quantum chemistry." Nuclear Physics B 689, no. 1-2 (June 2004): 53–75. http://dx.doi.org/10.1016/j.nuclphysb.2004.04.008.

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37

Gerstner, Ed. "Quantum chemistry cut short." Nature Physics 8, no. 2 (February 2012): 106. http://dx.doi.org/10.1038/nphys2235.

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38

WILSON, ELIZABETH K. "QUANTUM CHEMISTRY SOFTWARE UPROAR." Chemical & Engineering News 77, no. 28 (July 12, 1999): 27–30. http://dx.doi.org/10.1021/cen-v077n028.p027.

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39

Termath, V. "Quantum Mechanics in Chemistry." Zeitschrift für Physikalische Chemie 205, Part_1 (January 1998): 135. http://dx.doi.org/10.1524/zpch.1998.205.part_1.135.

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40

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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Анотація:

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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41

Hinchliffe, Alan. "Quantum mechanics in chemistry." Journal of Molecular Structure: THEOCHEM 313, no. 3 (October 1994): 365. http://dx.doi.org/10.1016/0166-1280(94)85019-4.

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42

Haag, Moritz P., and Markus Reiher. "Real-time quantum chemistry." International Journal of Quantum Chemistry 113, no. 1 (October 12, 2012): 8–20. http://dx.doi.org/10.1002/qua.24336.

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43

R, H. "Perspectives in quantum chemistry." Journal of Molecular Structure: THEOCHEM 208, no. 1-2 (August 1990): 148. http://dx.doi.org/10.1016/0166-1280(92)80016-f.

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44

Llored, Jean-Pierre. "Emergence and quantum chemistry." Foundations of Chemistry 14, no. 3 (August 23, 2012): 245–74. http://dx.doi.org/10.1007/s10698-012-9163-z.

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45

Simons, Jack. "An experimental chemist's guide to ab initio quantum chemistry." Journal of Physical Chemistry 95, no. 3 (February 1991): 1017–29. http://dx.doi.org/10.1021/j100156a002.

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46

Simões, Ana, and Kostas Gavroglu. "Quantum Chemistry in Great Britain: Developing a Mathematical Framework for Quantum Chemistry." Studies in History and Philosophy of Science Part B: Studies in History and Philosophy of Modern Physics 31, no. 4 (December 2000): 511–48. http://dx.doi.org/10.1016/s1355-2198(00)00023-x.

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47

McClean, Jarrod R., Ryan Babbush, Peter J. Love, and Alán Aspuru-Guzik. "Exploiting Locality in Quantum Computation for Quantum Chemistry." Journal of Physical Chemistry Letters 5, no. 24 (December 8, 2014): 4368–80. http://dx.doi.org/10.1021/jz501649m.

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48

Cao, Yudong, Jonathan Romero, Jonathan P. Olson, Matthias Degroote, Peter D. Johnson, Mária Kieferová, Ian D. Kivlichan, et al. "Quantum Chemistry in the Age of Quantum Computing." Chemical Reviews 119, no. 19 (August 30, 2019): 10856–915. http://dx.doi.org/10.1021/acs.chemrev.8b00803.

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49

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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50

Tsaparlis, Georgios, and Odilla E. Finlayson. "Physical chemistry education - The 2014 themed issue of chemistry education research and practice." Lumat: International Journal of Math, Science and Technology Education 3, no. 4 (September 30, 2015): 568–72. http://dx.doi.org/10.31129/lumat.v3i4.1024.

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The July 2014 issue of the Chemistry Education Research and Practice is dedicated to physical chemistry education. Major sub-themes are: the role of controversies in PC education, quantum chemistry, chemical thermodynamics (including a review of research on the teaching and learning of thermodynamics) and PC textbooks. Topics covered include: the significance of the origin of PC in connection with the case of electrolyte solution chemistry; the true nature of the hydrogen bond; using the history of science and science education for teaching introductory quantum physics and quantum chemistry; a module for teaching elementary quantum chemistry; undergraduate students’ conceptions of enthalpy, enthalpy change and related concepts; particulate level models of adiabatic and isothermal processes; prospective teachers’ mental models of vapor pressure; an instrument that can be used to identify students’ alternative conceptions regarding thermochemistry concepts; and the organization/sequencing of the major areas of PC in many PC textbooks.

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