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Journal articles on the topic 'Quantum chemistry calculation'

Author: Grafiati

Published: 4 June 2021

Last updated: 9 February 2022

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1

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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2

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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3

Babkov, L. M., J. Baran, N. A. Davydova, I. V. Ivlieva, E. A. Ponezha, and V. Ya Reznichenko. "Infrared Spectra of Triphenyl Phosphite and Their Interpretation on the Basis of Quantum Chemistry Calculation." Ukrainian Journal of Physics 61, no. 6 (2016): 471–77. http://dx.doi.org/10.15407/ujpe61.06.0471.

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4

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

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5

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

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6

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

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7

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

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8

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

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9

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

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Most methods of quantum chemistry calculate total energies rather than directly the energy differences that are of interest to chemists. In the case of statistical methods like quantum Monte Carlo the statistical errors in the absolute values need to be considerably smaller than their difference. The calculation of small energy differences is therefore particularly time consuming. Correlated sampling techniques provide the possibility to compute directly energy differences by simulating the underlying systems with the same stochastic process. The smaller the energy difference the smaller its s

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10

Genoni, Alessandro. "On the use of the Obara–Saika recurrence relations for the calculation of structure factors in quantum crystallography." Acta Crystallographica Section A Foundations and Advances 76, no. 2 (2020): 172–79. http://dx.doi.org/10.1107/s205327332000042x.

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

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11

Dunbrack, Roland L. "Calculation of Franck-Condon factors for undergraduate quantum chemistry." Journal of Chemical Education 63, no. 11 (1986): 953. http://dx.doi.org/10.1021/ed063p953.

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12

Tanimura, Shinobu, and Takaaki Matsuoka. "Proton transfer in nafion membrane by quantum chemistry calculation." Journal of Polymer Science Part B: Polymer Physics 42, no. 10 (2004): 1905–14. http://dx.doi.org/10.1002/polb.20064.

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13

XU, Xianglan, and Xiang WANG. "Exploration on Introducing Experiments of Quantum Chemistry Calculation in Structural Chemistry Teaching." University Chemistry 33, no. 2 (2018): 22–28. http://dx.doi.org/10.3866/pku.dxhx201709001.

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14

Gentry, Brian M., Tae Hoon Choi, William S. Belfield, and John A. Keith. "Computational predictions of metal–macrocycle stability constants require accurate treatments of local solvent and pH effects." Physical Chemistry Chemical Physics 23, no. 15 (2021): 9189–97. http://dx.doi.org/10.1039/d1cp00611h.

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15

Altomare, Angela, Fulvio Ciriaco, Corrado Cuocci, Aurelia Falcicchio, and Flavio Fanelli. "Combined powder X-ray diffraction data and quantum-chemical calculations in EXPO2014." Powder Diffraction 32, S1 (2017): S123—S128. http://dx.doi.org/10.1017/s088571561700015x.

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This paper describes new features implemented in the EXPO2014 software and aimed at assisting crystallographers in the use of quantum-chemistry calculations in combination with experimental powder diffraction data. The implemented tools are useful in particular in two important steps of the process of crystal structure determination from powder diffraction data: (1) preparing accurate structural model suitable for crystal structure determination by real-space methods; (2) validating structure determination. The combination of experimental/quantum-chemical methods in EXPO2014 is now managed eas

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16

Zhang, Wenfen, Yanhao Zhang, Lingli Zhou, et al. "Sensitive analysis of trace caffeine in human serum by HPLC using tetraazacalix[2]arene[2]triazine-modified silica as SPE sorbent." Analytical Methods 8, no. 17 (2016): 3613–19. http://dx.doi.org/10.1039/c6ay00594b.

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17

Wang, Chenxi, Mingrui Li, and Yunming Fang. "Upgrading of pyrolytic lignin into hexamethylbenzene with high purity: demonstration of the “all-to-one” biochemical production strategy in thermo-chemical conversion." Green Chemistry 21, no. 5 (2019): 1000–1005. http://dx.doi.org/10.1039/c8gc03788d.

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High purity (>99%) hexamethylbenzene (HMB) was successfully prepared from pyrolytic lignin over commercially available γ-alumina based on quantum chemistry calculation and model compound investigation results.

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18

Wang, Jie, Yaqun He, Zhen Peng, Xiangyang Ling, and Shuai Wang. "Estimation of hydrophilicity of coals by using the quantum chemistry calculation." International Journal of Mineral Processing 167 (October 2017): 9–15. http://dx.doi.org/10.1016/j.minpro.2017.07.015.

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19

Cremer, Dieter, Lars Olsson, Felix Reichel, and Elfi Kraka. "Calculation of NMR Chemical Shifts - The Third Dimension of Quantum Chemistry." Israel Journal of Chemistry 33, no. 4 (1993): 369–85. http://dx.doi.org/10.1002/ijch.199300045.

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20

Xin-min, Min, Hong Han-lie, and An Ji-ming. "The quantum chemistry calculation and thermoelectrics of Bi−Sb−Te series." Journal of Wuhan University of Technology-Mater. Sci. Ed. 17, no. 2 (2002): 6–9. http://dx.doi.org/10.1007/bf02832610.

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21

Xin-min, Min, Xiao Rui-juan, and Hong Han-lie. "Quantum chemistry calculation on oxygen and nitrogen adsorption in carbon nanotude." Journal of Wuhan University of Technology-Mater. Sci. Ed. 18, no. 1 (2003): 1–3. http://dx.doi.org/10.1007/bf02835073.

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22

Fernández Rico, Jaime, Guillermo Ramírez, Rafael López, and José I. Fernández-Alonso. "Accurate gaussian expansion of STO's. Test of many-center slater integrals." Collection of Czechoslovak Chemical Communications 53, no. 10 (1988): 2250–65. http://dx.doi.org/10.1135/cccc19882250.

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The use of large STO-NG expansions for testing algorithms and procedures designed for the calculation of many-center molecular integrals with Slater basis functions was previously proposed. Expansions up to the STO-12G for the 1s and 2s cases and a method for calculating integrals involving higher quantum numbers were there reported. Here, we present the corresponding expansions from STO-13G to STO-27G. Further tests on the convergence in the integral calculations with the new expansions are also included and the results are compared with those obtained previously. These new expansions are nec

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23

Zauer, E. A., and A. B. Ershov. "CUBANE HEAT OF FORMATION: CALCULATION METHODS." IZVESTIA VOLGOGRAD STATE TECHNICAL UNIVERSITY, no. 5(240) (May 19, 2020): 18–24. http://dx.doi.org/10.35211/1990-5297-2020-5-240-18-24.

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A comparative analysis of the enthalpies of formation of a cubane calculated by the methods of molecular mechanics and quantum chemistry is carried out. A correlation between the experimental and calculated AM1-method values of the heats of formation of frame hydrocarbons was established, which allowed us to correct the results of calculating the heat of formation of the cubane and reduce the discrepancy with the experimental value of its formation enthalpy to 10.7 kJ / mol.

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24

Medel, Robert. "Simple models for the quick estimation of ground state hydrogen tunneling splittings in alcohols and other compounds." Physical Chemistry Chemical Physics 23, no. 32 (2021): 17591–605. http://dx.doi.org/10.1039/d1cp02115j.

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25

Wu, Gang, Alan Wong, and Suning Wang. "Solid-state 25Mg NMR, X-ray crystallographic, and quantum mechanical study of bis(pyridine)-(5,10,15,20-tetraphenyl porphyrinato)magnesium(II)." Canadian Journal of Chemistry 81, no. 4 (2003): 275–83. http://dx.doi.org/10.1139/v03-036.

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We report solid-state 25Mg NMR, X-ray crystallographic, and quantum-mechanical calculation results for bis(pyridine)(5,10,15,20-tetraphenylporphyrinato)magnesium(II), Mg(TPP)·Py2. Mg(TPP)·Py2 crystallizes in the triclinic form, in the space group P[Formula: see text]. The unit cell parameters are: a = 9.6139(13) Å, b = 11.0096(16) Å, c = 11.8656(15) Å; α = 102.063(3)°, β = 103.785(3)°, γ = 114.043(2)°; Z = 1. The Mg(II) ion is coordinated to four nitrogen atoms from the porphyrin ring and two nitrogen atoms from the axial pyridine ligands, forming a regular octahedron. The 25Mg quadrupole coup

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26

Baldazzi, Alessio, Roberto Percacci, and Vedran Skrinjar. "Quantum Fields without Wick Rotation." Symmetry 11, no. 3 (2019): 373. http://dx.doi.org/10.3390/sym11030373.

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We discuss the calculation of one-loop effective actions in Lorentzian spacetimes, based on a very simple application of the method of steepest descent to the integral over the field. We show that for static spacetimes this procedure agrees with the analytic continuation of Euclidean calculations. We also discuss how to calculate the effective action by integrating a renormalization group equation. We show that the result is independent of arbitrary choices in the definition of the coarse-graining and we see again that the Lorentzian and Euclidean calculations agree. When applied to quantum gr

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27

Sizoi, V. F., S. Sh Dotdaev, A. S. Bleshinskaya, V. A. Semenov, and O. S. Chizhov. "Quantum chemical calculation of gas-phase borenium ions." Bulletin of the Academy of Sciences of the USSR Division of Chemical Science 36, no. 11 (1987): 2433–34. http://dx.doi.org/10.1007/bf00957342.

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28

Wang, Di, Peng Zhu, Shuang Ying Wei, and Li Jiang Hu. "Influence of Molecular Structure on the Optical Property of POSS: a DFT Calculation Based Quantum Chemistry Calculation." Materials Science Forum 689 (June 2011): 58–63. http://dx.doi.org/10.4028/www.scientific.net/msf.689.58.

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Polymorphic structure of polyhedral oligomeric silsesquioxanes (POSS) derived from hydrolytic condensation of vinyltrimethoxysilane was validated by the spectral characterization, such as FTIR, UV-MALDI-TOF MS, etc. The models of 3D-amorphous cubic unit cells of different numbers of Si atom and hydroxyls generated during the hydrolytic condensation and the length of the organic side chain (T6, T7, T8, T9, T10, T8(OH)2and T8(OH)4cells), as models were established with a materials visualizer module of Material Studio(MS) software. The cells were optimized the configuration and calculated energy

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29

Zhang-Peng, LI. "Synthesis, Structure and Quantum Chemistry Calculation of Scorpionate Oxovanadium Complexes with Benzoate." Acta Physico-Chimica Sinica 25, no. 04 (2009): 741–46. http://dx.doi.org/10.3866/pku.whxb20090423.

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30

张, 连生. "The Synthesis and Quantum Chemistry Calculation Based on 2-Thiol Pyridine Ligand." Journal of Organic Chemistry Research 05, no. 02 (2017): 100–103. http://dx.doi.org/10.12677/jocr.2017.52013.

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31

Zhang, J. M., W. LU, S. C. Shen, Y. C. Xu, and J. Pelzl. "Structural Instabilities of Ammonium Hexahalometallates Studied by the Calculation of Quantum Chemistry." Journal of the Physical Society of Japan 64, no. 8 (1995): 2913–22. http://dx.doi.org/10.1143/jpsj.64.2913.

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32

Cassens, Jan, Feelly Ruether, Kai Leonhard, and Gabriele Sadowski. "Solubility calculation of pharmaceutical compounds – A priori parameter estimation using quantum-chemistry." Fluid Phase Equilibria 299, no. 1 (2010): 161–70. http://dx.doi.org/10.1016/j.fluid.2010.09.025.

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33

Dong, Hongjun, and Jin Chen. "Study on bonding mechanism between sillimanite and collectors by quantum chemistry calculation." Journal of Central South University of Technology 2, no. 2 (1995): 66–70. http://dx.doi.org/10.1007/bf02652010.

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34

Drummond, P. D., S. Chaturvedi, K. Dechoum, and J. Comey. "Quantum Criticality." Zeitschrift für Naturforschung A 56, no. 1-2 (2001): 133–39. http://dx.doi.org/10.1515/zna-2001-0120.

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Abstract We investigate the theory of quantum fluctuations in non-equilibrium systems having large critical fluctuations. This allows us to treat the limits imposed by nonlinearities to quantum squeezing and noise reduction, and also to envisage future tests of quantum theory in regions of macroscopic quantum fluctuations. A long-term objective of this research is to identify suitable physical systems in which macroscopic 'Schrödinger cat'-like behaviour may be observed. We investigate two systems in particular of much current experimental interest, namely the degenerate parametric oscillato

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35

Santos de Oliveira, Francisco Lucas, Jaqueline Vieira Carletti, Francisca Fernanda Nunes Azevedo, et al. "mTOR–mLST8 interaction: hot spot identification through quantum biochemistry calculations." New Journal of Chemistry 44, no. 48 (2020): 20982–92. http://dx.doi.org/10.1039/d0nj04099a.

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36

Xu, Guang-Xian, and Chang-Guo Zhan. "Quantum chemical definition and calculation of valence." Journal of Molecular Structure: THEOCHEM 279 (February 1993): 53–57. http://dx.doi.org/10.1016/0166-1280(93)90052-d.

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37

Teplukhin, Alexander, Brian K. Kendrick, and Dmitri Babikov. "Solving complex eigenvalue problems on a quantum annealer with applications to quantum scattering resonances." Physical Chemistry Chemical Physics 22, no. 45 (2020): 26136–44. http://dx.doi.org/10.1039/d0cp04272b.

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38

Zhu, Yongchun, Amin Bao, Nan Xiao, Guitian Su, and Jianqiao Lang. "A quantum chemical study on the electrochemical behaviour and solid phase microextraction of pyrogallol at an aluminum-8-hydroxylquinonoline modified carbon paste electrode." RSC Advances 5, no. 101 (2015): 82853–58. http://dx.doi.org/10.1039/c5ra13879e.

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Quantum chemistry calculation was performed with PM6 in MOPAC2012 software based on the molecular cluster models of a piece of graphene including 38 carbon atoms, 8-hydroxylquinoline-alumium complexes and pyrogallol in vacuum conditions.

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39

Musa, A. Y., W. Ahmoda, A. A. Al-Amiery, A. A. H. Kadhum, and A. B. Mohamad. "Quantum chemical calculation for the inhibitory effect of compounds." Journal of Structural Chemistry 54, no. 2 (2013): 301–8. http://dx.doi.org/10.1134/s0022476613020042.

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40

Butyrskaya, E. V., V. A. Shaposhnik, A. M. Butyrskii, and A. G. Rozhkova. "Quantum chemical calculation of hydration for alkali metal salts." Journal of Structural Chemistry 47, S1 (2006): S86—S90. http://dx.doi.org/10.1007/s10947-006-0382-9.

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41

Danovich, D. K., V. K. Voronov, V. G. Zakzhevskii, and E. S. Domnina. "Quantum-chemical calculation of the geometry of 1-vinylazoles." Journal of Structural Chemistry 27, no. 4 (1987): 658–59. http://dx.doi.org/10.1007/bf00754020.

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42

Bulusheva, L. G., L. N. Mazalov, É. A. Kravtsova, and G. K. Parygina. "Quantum chemical calculation of Mo4S4Cl4 in the cluster approximation." Journal of Structural Chemistry 37, no. 2 (1996): 335–39. http://dx.doi.org/10.1007/bf02591065.

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43

Wang, Xun, Hong Sun, Yue Hua Wang, et al. "A New Scheme of Shell Model Potential for Hydrogen System." Advanced Materials Research 156-157 (October 2010): 1590–93. http://dx.doi.org/10.4028/www.scientific.net/amr.156-157.1590.

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The shell model (SM) can simulate dipole and other properties concerning electrons. In this paper, an new scheme of SM potential is developed. Unlike the traditional SM, there are no harmonic spring between core and shell, and the potential functions are Coulomb potential multiplied by trigonometric function. The parameters of SM for hydrogen system were fitted by electronic structure data, which is from quantum chemistry ab initio calculation of H, + 2 H and 2 H . And the potential was examined by calculating the most stable structure of H2 and + 2 H by geometry optimization globally, which i

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44

Borcila, Bogdan, Stoian Petrescu, Monica Costea, Valeria Petrescu, and Romi Bolohan. "Cardio-Pulmonary System Quantum Biological Thermodynamics with Finite Speed of the Cardio-Pulmonary System II - Computation of power and the entropy source of the cardio pulmonary system." Revista de Chimie 70, no. 6 (2019): 1947–55. http://dx.doi.org/10.37358/rc.19.6.7252.

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The paper presents the results of the recent studies and research conducted within the Quantum Biological Thermodynamics with Finite Speed on the calculation and interpretation of the Cardio-Pulmonary System performance. Thus, based on the new PV/Px diagram developed for the Cardio-Respiratory System, an original Scheme for calculating the Mechanical Work and Power of the Heart/Lungs has been developed. The new Calculation Scheme allows to study the variation of the Heart and Lungs parameters for each person, in Quantum States and in Processes with and without Quantum Jump. Based on the values

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45

Shcherbakova, G. I., M. K. Shaukhin, A. D. Kirilin, P. A. Storozhenko, and A. S. Pokhorenko. "Quantum-Chemical Calculation of Alkoxy(hydroxy)(ethylacetoacetate)alumoxane Geometry." Russian Journal of General Chemistry 91, no. 2 (2021): 235–40. http://dx.doi.org/10.1134/s1070363221020122.

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46

Autschbach, Jochen. "Relativistic calculations of magnetic resonance parameters: background and some recent developments." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (2014): 20120489. http://dx.doi.org/10.1098/rsta.2012.0489.

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This article outlines some basic concepts of relativistic quantum chemistry and recent developments of relativistic methods for the calculation of the molecular properties that define the basic parameters of magnetic resonance spectroscopic techniques, i.e. nuclear magnetic resonance shielding, indirect nuclear spin–spin coupling and electric field gradients (nuclear quadrupole coupling), as well as with electron paramagnetic resonance g -factors and electron–nucleus hyperfine coupling. Density functional theory (DFT) has been very successful in molecular property calculations, despite a numbe

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47

Qi, Xuyao, Haibo Xue, Haihui Xin, and Ziming Bai. "Quantum chemistry calculation of reaction pathways of carboxyl groups during coal self-heating." Canadian Journal of Chemistry 95, no. 8 (2017): 824–29. http://dx.doi.org/10.1139/cjc-2017-0176.

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During coal self-heating, reactions of carboxyl groups feature in the evolution of the spontaneous combustion of coal. However, their elementary reaction pathways during this process still have not been revealed. This paper selected the Ar–CH2–COOH as a typical carboxyl group containing structure for the analysis of the reaction pathways and enhancement effect on the coal self-heating process by quantum chemistry calculations. The results indicate that the hydrogen atoms in carboxyl groups are the active sites, which undergo the oxidation process and self-reaction process during coal self-heat

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48

RANGEL-VÁZQUEZ, N. A., and F. RODRÍGUEZ-FÉLIX. "ANALYSIS OF CHITOSAN/POLYVINYLPYRROLIDONE (STRUCTURE, FTIR, ELECTROSTATIC POTENTIAL, HOMO/LUMO ORBITALS) USING COMPUTATIONAL CHEMISTRY." Latin American Applied Research - An international journal 45, no. 1 (2015): 39–44. http://dx.doi.org/10.52292/j.laar.2015.368.

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Chitosan and PVP oligomers were analyzed by means of the HyperChem software 8.0v to determine the theoretical structure. Quantum chemical calculation of geometrical structure and energies were studied using PM3 and AM1 methods in where the Gibbs free energy was calculated with a value of -9028 and -5796 Kcal/mol, respectively; these values showed that the reaction was carried out. Quantum chemical calculations are applied to study the (CT) complexes in order to obtain information on structures and other molecular properties like specific interaction of donor and acceptor. The interaction energ

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49

Anikin, Nikolay A., Alexander Y. Muskatin, Mikhail B. Kuzminsky, and Alexandr I. Rusakov. "GRID-system Based on European EGI Standards for Large-scale Calculations Using the Original Accelerated Method of Quantum Chemistry." Modeling and Analysis of Information Systems 26, no. 3 (2019): 360–64. http://dx.doi.org/10.18255/1818-1015-2019-3-360-364.

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Based on the analysis of modern tools for creating GRID-type information systems that are part of the European EGI “standard” – UMD repository (including new versions of Globus Toolkit, ARC, dCache, etc.), the applying of GRID systems for computational chemistry is briefly discussed. The GRID system created by the authors combines two clusters with Linux CentOS 7 and is based on software from UMD-4. The relevance and effectiveness of batch processing systems (we use Torque 4.2.10) in quantum chemical calculations is increased for mass calculations of docking complexes (including for drug model

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50

Ollitrault, Pauline J., Alberto Baiardi, Markus Reiher, and Ivano Tavernelli. "Hardware efficient quantum algorithms for vibrational structure calculations." Chemical Science 11, no. 26 (2020): 6842–55. http://dx.doi.org/10.1039/d0sc01908a.

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We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians.

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