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Journal articles on the topic 'Quantum chemistry'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

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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2

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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3

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

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4

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 (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 qu

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5

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&#x27E9;,|10&#x27E9;, while leaving other states unchanged – a transformation that is analogous to a single-qubit rotation on a d

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6

Hastings, Matthew B., Dave Wecker, Bela Bauer, and Matthias Troyer. "Improving quantum algorithms for quantum chemistry." Quantum Information and Computation 15, no. 1&2 (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 th

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7

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 (2019): 1800182. http://dx.doi.org/10.1002/adts.201800182.

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8

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

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9

Bradlyn, Barry, L. Elcoro, Jennifer Cano, et al. "Topological quantum chemistry." Nature 547, no. 7663 (2017): 298–305. http://dx.doi.org/10.1038/nature23268.

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10

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

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11

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

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12

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

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13

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

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14

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

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15

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

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16

Fan, Yi, Jie Liu, Xiongzhi Zeng, et al. "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 circuit

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17

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 chemistr

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18

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 conver

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19

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 (2020): 12685–717. http://dx.doi.org/10.1021/acs.chemrev.9b00829.

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20

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

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21

Liegener, Klaus, Oliver Morsch, and Guido Pupillo. "Solving quantum chemistry problems on quantum computers." Physics Today 77, no. 9 (2024): 34–42. http://dx.doi.org/10.1063/pt.qoys.tiuw.

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22

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

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23

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

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24

Flick, Johannes, Nicholas Rivera, and Prineha Narang. "Strong light-matter coupling in quantum chemistry and quantum photonics." Nanophotonics 7, no. 9 (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,

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25

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

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26

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

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27

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

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28

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

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29

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

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30

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

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31

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

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32

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

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33

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

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34

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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35

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

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36

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

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37

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

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38

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

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39

Jungen, Martin. "Quantum Chemistry in Basel." CHIMIA 53, no. 5 (1999): 207. https://doi.org/10.2533/chimia.1999.207.

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40

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 (2000): 511–48. http://dx.doi.org/10.1016/s1355-2198(00)00023-x.

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41

Besley, Nicholas A. "Computing protein infrared spectroscopy with quantum chemistry." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 365, no. 1861 (2007): 2799–812. http://dx.doi.org/10.1098/rsta.2007.0018.

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Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantum chemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of pro

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42

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

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Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic reson

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43

Regina, Odette Agnes. "Quantum mechanical methods in computational chemistry." IDOSR JOURNAL OF COMPUTER AND APPLIED SCIENCES 9, no. 1 (2024): 6–10. http://dx.doi.org/10.59298/jcas/2024/91.6109000.

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Quantum mechanical methods constitute the cornerstone of computational chemistry, providing unprecedented insights into molecular behaviour and properties at the atomic scale. These methods elucidate fundamental electronic structures, energies, and properties that are critical for understanding diverse chemical systems by solving the Schrödinger equation. Among these methods, Density Functional Theory (DFT) stands out for its versatility in investigating the electronic properties of atoms, molecules, and solids, rooted in the seminal Hohenberg-Kohn theorems and Kohn-Sham equations. This review

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44

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 (2014): 4368–80. http://dx.doi.org/10.1021/jz501649m.

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45

Cao, Yudong, Jonathan Romero, Jonathan P. Olson, et al. "Quantum Chemistry in the Age of Quantum Computing." Chemical Reviews 119, no. 19 (2019): 10856–915. http://dx.doi.org/10.1021/acs.chemrev.8b00803.

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46

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

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47

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 (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

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48

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 theo

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49

Lubis, Ervi Luthfi Sheila. "The Effect of Integration Chemistry Learning Strategies to Growth Islamic Understanding in Quantum Chemistry." LAVOISIER: Chemistry Education Journal 2, no. 1 (2023): 1–7. http://dx.doi.org/10.24952/lavoisier.v2i1.8117.

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This research have goals to know the effect of Integration-Based Chemistry Learning Strategies in Growth Islamic Understanding in Quantum Chemistry. Sample of this research are 9 Students of Grade 4 of Chemistry Study Program of the Universitas Islam Negeri Syekh Ali Hasan Ahmad Addary Padangsidimpuan Academic Year 2022/2023. This research use Quantitative research with 12 Essay Question Method as data collection. The result is students' Islamic understanding after studying Quantum Chemistry for one semester is decrease with percentage 85% and categorized as very good. Meaning that the chemist

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50

Maupin, Oliver G., Andrew D. Baczewski, Peter J. Love, and Andrew J. Landahl. "Variational Quantum Chemistry Programs in JaqalPaq." Entropy 23, no. 6 (2021): 657. http://dx.doi.org/10.3390/e23060657.

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We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed wi

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