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Journal articles on the topic 'Theoretical quantum chemistry'

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Author: Grafiati

Published: 10 December 2022

Last updated: 28 January 2023

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1

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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2

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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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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3

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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4

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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5

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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6

Kilina, Svetlana V., Patrick K. Tamukong, and Dmitri S. Kilin. "Surface Chemistry of Semiconducting Quantum Dots: Theoretical Perspectives." Accounts of Chemical Research 49, no. 10 (September 26, 2016): 2127–35. http://dx.doi.org/10.1021/acs.accounts.6b00196.

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7

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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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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8

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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9

Zhang, Ming, Zhi Xiong Huang, and Min Xian Shi. "Quantum Chemistry Theoretical Studies on Molecular Structures of Polybutadiene." Advanced Materials Research 87-88 (December 2009): 130–33. http://dx.doi.org/10.4028/www.scientific.net/amr.87-88.130.

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The Density Function Theory (DFT) method are employed to study the geometries of the polybutadiene （C4H6）n（n=3，4，5）on the base of B3LYP/6-311+G in the paper. the polybutadiene have five isomers, including Cis-1，4-polybutadiene, Trans-1, 4-polybutadiene, Isotactic1, 2-polybutadiene, Syndiotactic1，2-polybutadiene, Atactic1, 2-polybutadiene. The molecular structures of each isomer were evaluated on the basis of single point energy with zero point vibration correction. The results show that the energies of polybutadiene varied with increase of molecular weight.

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10

Leduc, Michèle, and Jacques Vigué. "Interplay between Theoretical Quantum Chemistry and Cold Atom Experiments." Theoretical Chemistry Accounts 116, no. 4-5 (June 15, 2006): 598–607. http://dx.doi.org/10.1007/s00214-006-0105-5.

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11

Davidson, Ernest R. "Insights into theoretical quantum chemistry from electron momentum spectroscopy." Canadian Journal of Physics 74, no. 11-12 (November 1, 1996): 757–62. http://dx.doi.org/10.1139/p96-109.

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Most basis sets used in quantum chemistry are designed to get the correct charge and momentum density in the region important for covalent bonding. The (e,2e) cross section measured by electron momentum spectroscopy (EMS) emphasizes the low-momentum, large r, region of the wave function. Improving the description of this part of the wave function for water has resulted in good agreement with (e,2e) data. Because the hydrogen bond is sensitive to the long-range tail of the wave function, this has simultaneously led to an improved description of the hydrogen bond in the water dimer. The satellite region of the binding energy spectrum gives information about the excited states of the cation that is not available at present from any other form of spectroscopy. Calculations seeking agreement with the binding-energy spectra and the momentum distribution associated with satellite peaks have led to the most complete catalog of the cation excited states for ethylene. Here we report the assignment of the excited states based on the dominant part of the wave function rather than focusing on the small coefficients that describe the intensity borrowing from the primary holes. We also examine the adequacy of the assumption that every Dyson orbital is similar to one of the Hartree–Fock orbitals.

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12

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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13

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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14

Balasubramanian, Krishnan, and Satya P. Gupta. "Quantum Molecular Dynamics, Topological, Group Theoretical and Graph Theoretical Studies of Protein-Protein Interactions." Current Topics in Medicinal Chemistry 19, no. 6 (May 2, 2019): 426–43. http://dx.doi.org/10.2174/1568026619666190304152704.

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Background: Protein-protein interactions (PPIs) are becoming increasingly important as PPIs form the basis of multiple aggregation-related diseases such as cancer, Creutzfeldt-Jakob, and Alzheimer’s diseases. This mini-review presents hybrid quantum molecular dynamics, quantum chemical, topological, group theoretical, graph theoretical, and docking studies of PPIs. We also show how these theoretical studies facilitate the discovery of some PPI inhibitors of therapeutic importance. Objective: The objective of this review is to present hybrid quantum molecular dynamics, quantum chemical, topological, group theoretical, graph theoretical, and docking studies of PPIs. We also show how these theoretical studies enable the discovery of some PPI inhibitors of therapeutic importance. Methods: This article presents a detailed survey of hybrid quantum dynamics that combines classical and quantum MD for PPIs. The article also surveys various developments pertinent to topological, graph theoretical, group theoretical and docking studies of PPIs and highlight how the methods facilitate the discovery of some PPI inhibitors of therapeutic importance. Results: It is shown that it is important to include higher-level quantum chemical computations for accurate computations of free energies and electrostatics of PPIs and Drugs with PPIs, and thus techniques that combine classical MD tools with quantum MD are preferred choices. Topological, graph theoretical and group theoretical techniques are shown to be important in studying large network of PPIs comprised of over 100,000 proteins where quantum chemical and other techniques are not feasible. Hence, multiple techniques are needed for PPIs. Conclusion: Drug discovery and our understanding of complex PPIs require multifaceted techniques that involve several disciplines such as quantum chemistry, topology, graph theory, knot theory and group theory, thus demonstrating a compelling need for a multi-disciplinary approach to the problem.

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15

Maslen, V. W. "Andrew Crowther Hurley 19261988." Historical Records of Australian Science 14, no. 2 (2002): 169. http://dx.doi.org/10.1071/hr02010.

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Andrew Hurley was a distinguished theoretical chemist, noted for his clear insights, which he was always ready to share, and for his mathematical ingenuity. His career spanned what in many ways was the defining era of computational quantum chemistry.

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16

Roman, Maciej, and Malgorzata Baranska. "Natural monoacetylenes studied by quantum-chemical chemistry." Spectroscopy 24, no. 3-4 (2010): 417–20. http://dx.doi.org/10.1155/2010/362967.

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This study is a part of the project focused on the vibrational analysis of natural mono- and polyacetylenes by using Raman spectroscopy and theoretical calculations. Their vibrational spectra show strong and polarized –C≡C– bands in the region of about 2200 cm–1. Mono- as well as polyacetylenes are supposed to be active in plants yet not available in an isolated form, so theoretical simulation of their vibrational spectra and comparison with the registered ones seems to be an excellent way to confirm or exclude the presence of these compounds in the investigated plants. Such an approach was applied here to analyze polyacetylenes in roots ofCoreopsis grandiflora. According to literature, this plant should contain a monoacetylene substituted by a thiophene ring. Theoretical calculations allowed to confirm this assumption.

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17

Hirata, So. "Symbolic Algebra in Quantum Chemistry." Theoretical Chemistry Accounts 116, no. 1-3 (January 6, 2006): 2–17. http://dx.doi.org/10.1007/s00214-005-0029-5.

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18

Künne, L. "Conceptual Perspectives in Quantum Chemistry." Zeitschrift für Physikalische Chemie 211, Part_2 (January 1999): 225–26. http://dx.doi.org/10.1524/zpch.1999.211.part_2.225.

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19

Flad, Heinz-Jürgen, Thorsten Rohwedder, and Reinhold Schneider. "Adaptive Methods in Quantum Chemistry." Zeitschrift für Physikalische Chemie 224, no. 3-4 (April 2010): 651–69. http://dx.doi.org/10.1524/zpch.2010.6129.

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20

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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21

Zhang, Yun-Guang, Hua Zhang, Hai-Yang Song, You Yu, and Ming-Jie Wan. "Theoretical investigation on spin-forbidden cooling transitions of gallium hydride." Physical Chemistry Chemical Physics 19, no. 36 (2017): 24647–55. http://dx.doi.org/10.1039/c7cp02295f.

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22

Hush, Noel S., and Leo Radom. "David Parker Craig AO FAA. 23 December 1919—1 July 2015." Biographical Memoirs of Fellows of the Royal Society 64 (August 30, 2017): 107–29. http://dx.doi.org/10.1098/rsbm.2017.0017.

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David Craig was an outstanding Australian theoretical chemist whose academic life oscillated between Australia (University of Sydney and Australian National University (ANU)) and the UK (University College London). The Craig Building of the Research School of Chemistry of the ANU was named in his honour in 1995. He was President of the Australian Academy of Science from 1990 to 1994, and the Academy's David Craig Medal, which recognizes outstanding contributions to chemistry research, was inaugurated in his honour. His best-known research is in the fields of quantum theory and spectroscopy of aromatic molecules, molecular crystals, quantum electrodynamics and chirality.

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23

Hush, Noel S., and Leo Radom. "David Parker Craig 1919–2015." Historical Records of Australian Science 28, no. 2 (2017): 159. http://dx.doi.org/10.1071/hr17018.

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David Craig was an outstanding Australian theoretical chemist whose academic life oscillated between Australia (University of Sydney and Australian National University (ANU)) and the UK (University College London). The Craig Building of the Research School of Chemistry of the ANU was named in his honour in 1995. He was President of the Australian Academy of Science from 1990 to 1994, and the Academy's David Craig Medal, which recognizes outstanding contributions to chemistry research, was inaugurated in his honour. His best-known research is in the fields of quantum theory and spectroscopy of aromatic molecules, molecular crystals, quantum electrodynamics and chirality.

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24

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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25

Pan, Sudip, and Gernot Frenking. "A Critical Look at Linus Pauling’s Influence on the Understanding of Chemical Bonding." Molecules 26, no. 15 (August 3, 2021): 4695. http://dx.doi.org/10.3390/molecules26154695.

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The influence of Linus Pauling on the understanding of chemical bonding is critically examined. Pauling deserves credit for presenting a connection between the quantum theoretical description of chemical bonding and Gilbert Lewis’s classical bonding model of localized electron pair bonds for a wide range of chemistry. Using the concept of resonance that he introduced, he was able to present a consistent description of chemical bonding for molecules, metals, and ionic crystals which was used by many chemists and subsequently found its way into chemistry textbooks. However, his one-sided restriction to the valence bond method and his rejection of the molecular orbital approach hindered further development of chemical bonding theory for a while and his close association of the heuristic Lewis binding model with the quantum chemical VB approach led to misleading ideas until today.

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26

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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27

Matlock, Matthew K., Max Hoffman, Na Le Dang, Dakota L. Folmsbee, Luke A. Langkamp, Geoffrey R. Hutchison, Neeraj Kumar, Kathryn Sarullo, and S. Joshua Swamidass. "Deep Learning Coordinate-Free Quantum Chemistry." Journal of Physical Chemistry A 125, no. 40 (October 5, 2021): 8978–86. http://dx.doi.org/10.1021/acs.jpca.1c04462.

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28

Gordon, Mark S., Giuseppe Barca, Sarom S. Leang, David Poole, Alistair P. Rendell, Jorge L. Galvez Vallejo, and Bryce Westheimer. "Novel Computer Architectures and Quantum Chemistry." Journal of Physical Chemistry A 124, no. 23 (May 7, 2020): 4557–82. http://dx.doi.org/10.1021/acs.jpca.0c02249.

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29

Gey, E. "Atoms in Molecules. A Quantum Chemistry." Zeitschrift für Physikalische Chemie 190, Part_2 (January 1995): 307–8. http://dx.doi.org/10.1524/zpch.1995.190.part_2.307a.

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30

Urbanek, Miroslav, Daan Camps, Roel Van Beeumen, and Wibe A. de Jong. "Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion." Journal of Chemical Theory and Computation 16, no. 9 (August 21, 2020): 5425–31. http://dx.doi.org/10.1021/acs.jctc.0c00447.

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31

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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32

Chagovets, VV, NL Starodubtseva, and VE Frankevich. "Complexes of fluconazole with alanine, lysine and threonine: mass spectrometry and theoretical modeling." MicroRNA in ocular pathology, no. 2020(4) (August 2020): 54–59. http://dx.doi.org/10.24075/brsmu.2020.048.

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Investigation of the triazole-derived drugs action mechanisms and understanding of their affinity and specificity molecular basis may contribute to the new drugs development. The study was aimed to investigate the triazoles class representative (fluconazole) complexes with amino acids using mass spectrometry, molecular dynamics and ab initio quantum chemistry calculations. During the experimental study, the fluconazole, alanine, lysine and threonine solutions were analyzed by electrospray ionization mass spectrometry and tandem mass spectrometry. The molecular dynamics modeling of the fluconazole–amino acid complexes was performed using the CHARMM force field. The quantum chemistry calculations of the complexes structure and energy parameters were carried out using the density-functional theory by B3LYP calculations (3-21G and 6-311++G** basis sets). Mass spectra indicated that fluconazole formed stable complexes with amino acids in the 1 : 1 stoichiometric ratio. In accordance with the tandem mass spectrometry with varying fluconazole–amino acid associates ion fragmentation energy, the following sequence was obtained: [Fluc + Ala + H]+ < [Fluc + Lys + H]+ < [Fluc + Thr + H]+. The fluconazole–amino acid interaction energy values resulting from the quantum chemistry calculations formed the sequence similar to that obtained by experiment. Thus, as seen in the case of fluconazole–amino acid complexes, it is possible to combine the experimental mass spectrometry studies with quantum chemical modeling for the complexes properties assessment.

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33

Azad, Utkarsh, and Harjinder Singh. "Quantum chemistry calculations using energy derivatives on quantum computers." Chemical Physics 558 (June 2022): 111506. http://dx.doi.org/10.1016/j.chemphys.2022.111506.

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34

Werner, Hans-Joachim, Peter J. Knowles, Frederick R. Manby, Joshua A. Black, Klaus Doll, Andreas Heßelmann, Daniel Kats, et al. "The Molpro quantum chemistry package." Journal of Chemical Physics 152, no. 14 (April 14, 2020): 144107. http://dx.doi.org/10.1063/5.0005081.

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35

Liu, Wenjian. "Essentials of relativistic quantum chemistry." Journal of Chemical Physics 152, no. 18 (May 14, 2020): 180901. http://dx.doi.org/10.1063/5.0008432.

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36

Byers Brown, W. "High symmetries in quantum chemistry." Chemical Physics Letters 136, no. 2 (May 1987): 128–33. http://dx.doi.org/10.1016/0009-2614(87)80429-3.

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37

Rassolov, Vitaly A., and Sophya Garashchuk. "Computational complexity in quantum chemistry." Chemical Physics Letters 464, no. 4-6 (October 2008): 262–64. http://dx.doi.org/10.1016/j.cplett.2008.09.026.

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38

Wang, Lei, and Qi Chen. "Study on the Stabilization of Heavy Metal by Cement with Quantum Chemistry." Advanced Materials Research 955-959 (June 2014): 2935–39. http://dx.doi.org/10.4028/www.scientific.net/amr.955-959.2935.

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The quantum chemistry is a kind of efficient theoretical research methodology; it has become an important foundation and core technology to the computational materials science. The researches of melting mechanism, doping mechanism, mechanism of hydration activity can be used in the related areas of stabilization of heavy metal by cement. Density functional theory is reviewed in the study of the affective mechanism of cement hydration activity and the intensity of hydration by heavy metal, the mechanism of fixating heavy metals by mineral and the mechanism of lowering melting temperature. It is considered that quantum chemistry can be used to make a simulation at the micro level to explore the mechanism of cement-enclosed heavy metals and has a perfect theoretical guiding significance for further research.

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39

Autillo, Matthieu, Laetitia Guerin, Hélène Bolvin, Philippe Moisy, and Claude Berthon. "Magnetic susceptibility of actinide(iii) cations: an experimental and theoretical study." Physical Chemistry Chemical Physics 18, no. 9 (2016): 6515–25. http://dx.doi.org/10.1039/c5cp07456h.

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Radioactive decay on magnetic susceptibility measurements by the Evans's method has been characterized on two uranium isotopes and on tritiated water. Quantum chemistry calculations have been performed to explain Pu(iii), Am(iii) and Cm(iii) magnetic susceptibilities corrected from the radioactivity effects.

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40

Casanova, David, and Anna I. Krylov. "Spin-flip methods in quantum chemistry." Physical Chemistry Chemical Physics 22, no. 8 (2020): 4326–42. http://dx.doi.org/10.1039/c9cp06507e.

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41

Handy, Nicholas C. "Quantum chemistry in the University of Cambridge." International Reviews in Physical Chemistry 7, no. 4 (October 1988): 351–70. http://dx.doi.org/10.1080/01442358809353217.

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42

Liu, Wenjian. "Ideas of relativistic quantum chemistry." Molecular Physics 108, no. 13 (May 24, 2010): 1679–706. http://dx.doi.org/10.1080/00268971003781571.

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43

H, A. "Quantum chemistry: basic aspects, actual trends, vol. 62 of studies in physical and theoretical chemistry." Journal of Molecular Structure: THEOCHEM 208, no. 1-2 (August 1990): 150. http://dx.doi.org/10.1016/0166-1280(92)80018-h.

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44

GAVROGLU, KOSTAS, and ANA SIMÕES. "Preparing the ground for quantum chemistry in Great Britain: the work of the physicist R. H. Fowler and the chemist N. V. Sidgwick." British Journal for the History of Science 35, no. 2 (June 2002): 187–212. http://dx.doi.org/10.1017/s0007087402004673.

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In this paper we will discuss some of the issues related to the attempts of Ralph Howard Fowler and Nevil Vincent Sidgwick to create a legitimizing space for quantum and theoretical chemistry in Britain. Although neither Fowler nor Sidgwick made original contributions to quantum chemistry, they followed closely the developments in the discipline, participated in meetings and discussions and delivered lectures, talks and addresses, where methodological topics, ontological questions and implicitly the problem of autonomy of the new discipline vis-à-vis both physics and chemistry were taken to be pressing issues. In particular, they encouraged young people to work within the nascent discipline. Viewing quantum chemistry as a branch of applied mathematics became an emblematic characteristic of the practice of the new discipline in Great Britain.

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45

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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46

Pitzer, Russell M. "Early Experiences with Computational Quantum Chemistry." Journal of Chemical Theory and Computation 7, no. 8 (July 13, 2011): 2346–47. http://dx.doi.org/10.1021/ct200335x.

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47

Smith, Daniel G. A., Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, et al. "Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs." Journal of Chemical Physics 155, no. 20 (November 28, 2021): 204801. http://dx.doi.org/10.1063/5.0059356.

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48

Pei, Hui Yi, Ai Fang Gao, and Zhen Ya Zhu. "The DFT Quantum Chemistry Study of Hexafluorobenzene." Advanced Materials Research 610-613 (December 2012): 106–10. http://dx.doi.org/10.4028/www.scientific.net/amr.610-613.106.

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The molecular structures, electron affinities, and dissociation energies of the C6F6molecule have been determined using seven hybrid and pure density functional theory (DFT) methods and the DZP++ basis set. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the B3PW91 and B3LYP levels, are 0.59 and 0.69 eV, respectively. The first dissociation energies De(C6F5-F) for the neutral C6F6predicted by the DFT methoSubscript textds except BHLYP are 5.195.44 eV. Compared with the limited experimental dissociation energies, our theoretical predictions of the B3LYP and B3PW91 methods are fairly reasonable.

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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 (February 11, 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 formulas, which are successfully used by quantum chemists in the computation of molecular integrals. Implementation and future perspectives of the technique are also discussed.

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50

Reinhardt, Carsten. "IUPAC Engagement in the Instrumental Revolution." Chemistry International 41, no. 3 (July 1, 2019): 35–38. http://dx.doi.org/10.1515/ci-2019-0312.

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Abstract In the second half of the Twentieth Century, the chemical and molecular sciences experienced a deep transformation with regard to the types of research instruments used, and the associated methods involved. Historians have coined this development the Instrumental Revolution, and even described it as the Second Chemical Revolution [1]. With the latter notion, they referred to the First Chemical Revolution of the late eighteenth century, when Antoine Laurent Lavoisier and his allies transformed chemistry’s theoretical framework along with its nomenclature, creating modern chemistry. The “second” chemical revolution of the twentieth century had an equally deep impact on chemistry’s theoretical base, linking chemistry to quantum physics, and expanding its range into the life sciences and technologies, the material sciences, and engineering. However, the related changes in terminology and nomenclature have largely escaped the historian’s attention, and this might explain why IUPAC’s role in the Instrumental Revolution has not been investigated in any detail. In the following, I will first briefly describe the Instrumental Revolution, and its main impact on chemistry and related fields, before sketching IUPAC’s role in facilitating and enhancing it [2].

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