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Journal articles on the topic 'Quantum chemical parameters'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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1

Fatma Gen, Fatma Gen, and Hanan Bsehen and Fatma Kandemirli Hanan Bsehen and Fatma Kandemirli. "Quantum Chemical Studies of Carbazochrome Molecule." Journal of the chemical society of pakistan 44, no. 2 (2022): 109. http://dx.doi.org/10.52568/000997/jcsp/44.02.2022.

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Control of spontaneous and postoperative bleeding is of particular concern to surgeons, anesthetists, hematologists, and the patient. Mainly carbazochrome(2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-hydrazinecarboxamide,CBZ), adrenochrome derivative, currently used as hemostatic drugs. With Density Functional Theory (DFT), at B3LYP level with 6–311G(d,p), 6–311+G(d,p), 6–311++G(d,p), 6–311++G(2d,2p), 6-311++G(3df,3pd) basis sets. Molecular structure of carbazochrome (C10H12N4O3) in the basic state in gas phase and solvent (ethanol, N, N-dimethyl form amide, N, N-dimethyl

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2

Cheng, Zhiwen, Qincheng Chen, Zekun Liu, et al. "Interpretation of Reductive PFAS Defluorination with Quantum Chemical Parameters." Environmental Science & Technology Letters 8, no. 8 (2021): 645–50. http://dx.doi.org/10.1021/acs.estlett.1c00403.

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3

Kotov, S. B., and L. A. Gribov. "Quantum-chemical calculations of electrooptical parameters of complex molecules." Journal of Applied Spectroscopy 45, no. 3 (1986): 961–66. http://dx.doi.org/10.1007/bf00663521.

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4

Puzzarini, Cristina, John F. Stanton, and Jürgen Gauss. "Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy." International Reviews in Physical Chemistry 29, no. 2 (2010): 273–367. http://dx.doi.org/10.1080/01442351003643401.

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5

Yu, X. L., Z. D. Tan, and X. Y. Wang. "Prediction of monomer reactivity parameters using quantum chemical descriptors." Journal of Structural Chemistry 53, no. 3 (2012): 443–48. http://dx.doi.org/10.1134/s0022476612030055.

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6

Gafarov, A. N., and A. I. Nugmanov. "Quantum-chemical parameters of 2-substituted 5-nitrofuran derivatives." Russian Journal of Applied Chemistry 82, no. 10 (2009): 1832–34. http://dx.doi.org/10.1134/s1070427209100164.

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7

Smirnov, Konstantin S., and Daniel Bougeard. "Quantum-chemical derivation of electro-optical parameters for alkanes." Journal of Raman Spectroscopy 37, no. 1-3 (2006): 100–107. http://dx.doi.org/10.1002/jrs.1406.

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8

Krivdin, Leonid. "RELATIVISTIC CALCULATIONS OF MAGNETORESONSONIC PARAMETERS IN STRUCTURAL STUDIES OF ELEMENTENTORGANIC COMPOUNDS." Modern Technologies and Scientific and Technological Progress 2018, no. 1 (2020): 17–18. http://dx.doi.org/10.36629/2686-9896-2020-2018-1-17-18.

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Systematic structural studies were carried out in a wide range of nitrogen, silicon, phosphorus, selenium, and organophosphorus compounds by quantum-chemical calculations of a high level of isotropic absolute magnetic-shielding constants (chemical shifts) and spin-spin interaction constants involving 1H, 13C, 15N, 19F, 29Si, 31P, 77Se and 125Te in comparison with the experiment. The analysis of the factors determining the accuracy of the quantum chemical calculation of the discussed magnetoresonance parameters including the level of the theory and the quality of t

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9

Barone, Vincenzo, Silvia Di Grande, and Cristina Puzzarini. "Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks." Molecules 28, no. 2 (2023): 913. http://dx.doi.org/10.3390/molecules28020913.

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The interplay of high-resolution rotational spectroscopy and quantum-chemical computations plays an invaluable role in the investigation of biomolecule building blocks in the gas phase. However, quantum-chemical methods suffer from unfavorable scaling with the dimension of the system under consideration. While a complete characterization of flexible systems requires an elaborate multi-step strategy, in this work, we demonstrate that the accuracy obtained by quantum-chemical composite approaches in the prediction of rotational spectroscopy parameters can be approached by a model based on densit

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10

Rusakova, Irina L. "Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances." Magnetochemistry 8, no. 5 (2022): 50. http://dx.doi.org/10.3390/magnetochemistry8050050.

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Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants and chemical shifts are always in progress. They never stay the same due to permanently developing computational facilities, which open new perspectives and create new challenges every now and then. This review starts from the fundamentals of the nonrelativistic and relativistic theory of nuclear magnetic resonance parameters, and gradually moves towards the discussion of the most popular common and newly developed methodologies for quantum chemical modeling of NMR spectra.

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11

Kais, Sabre. "Walking with the Atoms in a Chemical Bond: A Perspective Using Quantum Phase Transition." Entropy 26, no. 3 (2024): 230. http://dx.doi.org/10.3390/e26030230.

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Phase transitions happen at critical values of the controlling parameters, such as the critical temperature in classical phase transitions, and system critical parameters in the quantum case. However, true criticality happens only at the thermodynamic limit, when the number of particles goes to infinity with constant density. To perform the calculations for the critical parameters, a finite-size scaling approach was developed to extrapolate information from a finite system to the thermodynamic limit. With the advancement in the experimental and theoretical work in the field of ultra-cold syste

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12

Basak, Subhash C., and Gregory D. Grunwald. "Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study." Chemosphere 31, no. 1 (1995): 2529–46. http://dx.doi.org/10.1016/0045-6535(95)00122-o.

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13

Fei, Jiangchi, Qiming Mao, Lu Peng, Tiantian Ye, Yuan Yang, and Shuang Luo. "The Internal Relation between Quantum Chemical Descriptors and Empirical Constants of Polychlorinated Compounds." Molecules 23, no. 11 (2018): 2935. http://dx.doi.org/10.3390/molecules23112935.

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Quantum chemical descriptors and empirical parameters are two different types of chemical parameters that play the fundamental roles in chemical reactivity and model development. However, previous studies have lacked detail regarding the relationship between quantum chemical descriptors and empirical constants. We selected polychlorinated biphenyls (PCBs) as an object to investigate the intrinsic correlation between 16 quantum chemical descriptors and Hammett constants. The results exhibited extremely high linearity for ∑ σ o , m , p + with Qxx/yy/zz, α and EHOMO based on the meta-position gro

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14

Dral, Pavlo O., O. Anatole von Lilienfeld, and Walter Thiel. "Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations." Journal of Chemical Theory and Computation 11, no. 5 (2015): 2120–25. http://dx.doi.org/10.1021/acs.jctc.5b00141.

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15

Dral, Pavlo O., Xin Wu, Lasse Spörkel, et al. "Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters." Journal of Chemical Theory and Computation 12, no. 3 (2016): 1082–96. http://dx.doi.org/10.1021/acs.jctc.5b01046.

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16

Kovalenko, A., V. Petráková, P. Ashcheulov, et al. "Parameters affecting the luminescence of nanodiamond particles: Quantum chemical calculations." physica status solidi (a) 209, no. 9 (2012): 1769–73. http://dx.doi.org/10.1002/pssa.201200015.

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17

A., Srinivasulu*1& P.K. Kasthuri 2. "QUANTUM CHEMICAL STUDIES ON CORROSION INHIBITION EFFECT OF EXPIRED PHARMACEUTICAL DRUGS ON MILD STEEL IN HYDROCHLORIC ACID MEDIA." GLOBAL JOURNAL OF ENGINEERING SCIENCE AND RESEARCHES 5, no. 1 (2018): 50–59. https://doi.org/10.5281/zenodo.1154850.

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Inhibition performance and adsorption behavior of Expired Pharmaceutical drugs on metals were studied by quantum chemical calculations, this method very useful in determining molecular structure and to study compounds reactivity.  Expired Pharmaceutical drugs corrosion inhibition properties determine by using MOPAC 2016 with Parameterized Model 3 (PM3), Quantum chemical calculations were down. Quantum chemical methods nowadays have become common practice to carry out virtual determinations in corrosion inhibition studies. Quantum chemical parameters such as energy levels of highest occupi

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18

Mayburov, S. N. "Quantum Nonlocality - Possible Cosmophysical Effects." Journal of Physics: Conference Series 2081, no. 1 (2021): 012025. http://dx.doi.org/10.1088/1742-6596/2081/1/012025.

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Abstract Mutiple experimental results indicate the existence of cosmophysical effects which influence parameters of nuclear decays and chemical reactions in lab. conditions. In particular, variations of nucleus decay parameters are detected which amplitudes are of the order 10−3 and periods of one year, 24 hours or about one month. Similar influence of solar activity on nuclear decays and chemical reactions also was reported. We argue that such deviations from radioactive decay law and other similar effects can be described by novel quantum nonlocality mechanism, different from standard EPR-Bo

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19

Pandey, Sarvesh Kumar, Mohammad Faheem Khan, Shikha Awasthi, Reetu Sangwan, and Sudha Jain. "A Quantum Theory of Atoms-in-Molecules Perspective and DFT Study of Two Natural Products: Trans-Communic Acid and Imbricatolic Acid." Australian Journal of Chemistry 70, no. 3 (2017): 328. http://dx.doi.org/10.1071/ch16406.

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The topological features of the charge densities, ρ(r), and the chemical reactivity of two most biologically relevant and chemically interesting scaffold systems i.e. trans-communic acid and imbricatolic acid have been determined using density functional theory. To identify, characterize, and quantify efficiently, the non-covalent interactions of the atoms in the molecules have been investigated quantitatively using Bader's quantum theory of atoms-in-molecules (QTAIM) technique. The bond path is shown to persist for a range of weak H···H as well as C···H internuclear distances (in the range of

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20

Dongare, Rameshwar K., Shaukatali N. Inamdar, and Radhakrishnan M. Tigote. "DFT CALCULATIONS OF THIOUREA DERIVATIVES CONTAINING A THIAZOLE MOIETY FOR THE EVALUATION OF ANTIFUNGAL ACTIVITY." Journal of Advanced Scientific Research 13, no. 01 (2022): 380–83. http://dx.doi.org/10.55218/jasr.202213145.

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We report here the correlation between the quantum chemical parameters and the reported antifungal activity of thiourea derivatives containing a thiazole moiety (1a-1d). The structure of thiourea derivatives were optimized by Density Functional Theory (DFT) using B3LYP method with 6-31G (d,p) basis set. The optimized molecular geometry, bond lengths, bond angles and band gap were investigated. Quantum chemical parameters of the compounds viz. EA, IP, Electronegativity, hardness (η) and softness (σ) showed strong correlation with the reported antifungal activity of studied compounds. Geometrica

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21

Wirayani, Yayuk, Maria Ulfa, and Yahmin Yahmin. "Corrosion Inhibition Efficiency Of Nicotine Based On Quantum Chemical Study." Acta Chimica Asiana 1, no. 2 (2018): 37. http://dx.doi.org/10.29303/aca.v1i2.29.

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The effect of substituents, electron donor groups (NH2, OH, CH2OH and CH3) and electron withdrawal groups (NO2, COOH, and Cl), to the efficiency of corrosion inhibition of nicotine has been studied using theoretical studies. The effect of substituents toward the efficiency of corrosion inhibition of nicotine based on quantum parameters (EHOMO, ELUMO, Egap, I, χ, dan ΔN). The efficiency of corrosion inhibition based on quantum parameters is NH2 > OH > CH2OH > CH3 > BN > Cl > COOH > NO2. The addition of electron donor group NH2 has the highest inhibitory efficiency of 99.79

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22

Hasan, Tanveer, P. K. Singh, and S. H. Mehdi. "Vibrational Study and Electronic Parameters of "2-Diphenylphosphanyl- 6-fluoro-pyridine"using First Principle." SAMRIDDHI : A Journal of Physical Sciences, Engineering and Technology 9, no. 02 (2017): 125–30. http://dx.doi.org/10.18090/samriddhi.v9i02.10873.

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Vibrational investigations along with theoretical quantum chemical studies on “2-Diphenylphosphanyl-6-fluoro-pyridine (C17H14NFP)” have been carried out. The quantum chemical density functional method at B3LYP/3-21Glevel is used to obtain the equilibrium geometries of the title compound. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. Electronic parameters such as HOMO, LUMO and frontier orbital energy band gap, has been calculated. Besides it the thermodynamical par

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23

Gauss, Jürgen, and Cristina Puzzarini. "Quantum-chemical calculation of Born–Oppenheimer breakdown parameters to rotational constants." Molecular Physics 108, no. 3-4 (2010): 269–77. http://dx.doi.org/10.1080/00268970903433507.

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24

Guliev, A. A., A. E. Smolyar, I. A. Abronin, and V. P. Litvinov. "Quantum chemical calculation of the band structure parameters for (TMTSF)2PF6." Theoretical and Experimental Chemistry 28, no. 2 (1993): 119–21. http://dx.doi.org/10.1007/bf00573919.

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25

Pankratov, Alexei N., and Andrew E. Shchavlev. "Group Electronegativities, Inductive and Mesomeric Parameters from Semiempirical Quantum Chemical Computations." Monatshefte für Chemie / Chemical Monthly 129, no. 10 (1998): 1007–17. http://dx.doi.org/10.1007/pl00010111.

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26

Ashbook, Sharon, and Michael Bühl. "MRC Special Edition on Quantum-Chemical Computations of Magnetic Resonance Parameters." Magnetic Resonance in Chemistry 48, S1 (2010): S1. http://dx.doi.org/10.1002/mrc.2672.

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27

Ojo, Francis K., Ogechi L. Alum, Kovo G. Akpomie, et al. "Theoretical investigation of the performance of benzimidazole derivatives as mild steel organic corrosion inhibitors in acidic environments." IOP Conference Series: Earth and Environmental Science 1178, no. 1 (2023): 012010. http://dx.doi.org/10.1088/1755-1315/1178/1/012010.

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Abstract The efficiency of various benzimidazole derivatives as mild steel corrosion inhibitors in HCl and H2SO4 medium was evaluated using quantum chemical methods. The AM1 semi-empirical method and Density Functional Theory (DFT) at the B3LYP/6-31G* level were used. The orbital energies (EHOMO and ELUMO), Separation Energy (ELUMO-EHOMO), Dipole moment (µ), Log P, Polarizability, molecular volume, molecular weight, Hardness (η) and Softness (S) are the computed quantum chemical characteristics linked to inhibitory efficiency. There was a strong link between quantum chemical parameters and exp

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28

Maiwald, M. M., K. Müller, K. Heim, et al. "Determination of thermodynamic functions and structural parameters of NpO2+ lactate complexes." New Journal of Chemistry 44, no. 39 (2020): 17033–46. http://dx.doi.org/10.1039/d0nj04291a.

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This work is a detailed spectroscopic and quantum chemical study on the complexation of Np(v) with the α-hydroxy carboxylate lactate giving information on the complex stoichiometries and thermodynamics (log β, ΔH, ΔS).

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29

Hadisaputra, Saprizal, Zohrul Iskandar, and Dina Asnawati. "Prediction of the Corrosion Inhibition Efficiency of Imidazole Derivatives: A Quantum Chemical Study." Acta Chimica Asiana 2, no. 1 (2019): 88. http://dx.doi.org/10.29303/aca.v2i1.15.

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This study aims to determine the the efficiency of corrosion inhibition of imidazole derivatives in carbon steel based on quantum chemical parameters. Density functional theory method was applied in this study. Corrosion inhibition efficiency values are strongly influenced by substituent groups. Corrosion inhibition efficiency values have a linear correlation with quantum chemical parameters. The amine substituent increased the value of corrosion inhibition efficiency, in contrast nitro group reduced the efficiency of corrosion inhibition. The predicted corrosion inhibition efficiency data

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30

Kalimullina, Luiza, Alexey Lachinov, Galiya Baybulova, Azat Yusupov, and Kian Mukhammadamin. "Quantum-Chemical Modeling of the Efficiency of Using Polymers in Interface Structures." Mathematical Physics and Computer Simulation, no. 2 (April 2020): 31–40. http://dx.doi.org/10.15688/mpcm.jvolsu.2020.2.3.

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In this work, a quantum-chemical analysis of the effectiveness of the use of polyarylenephthalides in interface structures is carried out. Quantum chemical calculations are performed for molecular systems, which are model polymer systems of the polyarylene class — polyarylenephthalides. In total, 9 representatives of this class of compounds are considered. Quantum chemical calculations are performed for all molecules using the density functional theory method B3LYP/6-31 +G(d) and such energy parameters as the total energies of the molecules and their negative and positive ions in molecular and

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31

Ciocirlan, Oana, Eleonora-Mihaela Ungureanu, Alina-Alexandra Vasile (Corbei), and Amalia Stefaniu. "Properties Assessment by Quantum Mechanical Calculations for Azulenes Substituted with Thiophen– or Furan–Vinyl–Pyridine." Symmetry 14, no. 2 (2022): 354. http://dx.doi.org/10.3390/sym14020354.

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In this paper, azulenes substituted with thiophen– or furan–vinyl–pyridine are reported as heavy metal ligands in systems based on chemically modified electrodes. We undertook a computational study of their structures using density functional theory (DFT). Based on these computations, we obtained properties and key molecular descriptors related to chemical reactivity and electrochemical behavior. We investigated the correlation between some quantum parameters associated with the chemical reactivity and the complexing properties of the modified electrodes based on these ligands. The best correl

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32

Mikhailov, Oleg V., and Denis V. Chachkov. "Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N20)." International Journal of Molecular Sciences 24, no. 6 (2023): 5172. http://dx.doi.org/10.3390/ijms24065172.

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Using various versions of quantum-chemical calculation, namely four versions of density functional theory (DFT), (DFT B3PW91/TZVP, DFT M06/TZVP, DFT B3PW91/Def2TZVP, and DFT M06/Def2TZVP) and two versions of the MP method (MP2/TZVP and MP3/TZVP), the existence possibility of the carbon-nitrogen-containing compound having an unusual M: nitrogen ratio of 1:20, unknown for these elements at present, was shown. Structural parameters data are presented; it was noted that, as may be expected, CN4 grouping has practically a tetrahedral structure, and the chemical bond lengths formed by nitrogen atoms

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33

Kolesnikova, I. N., N. V. Lobanov, V. N. Lobanov, and I. F. Shishkov. "Quantum chemical research of the molecular structure of 3,4-dicyanofuroxan." Fine Chemical Technologies 18, no. 2 (2023): 98–108. http://dx.doi.org/10.32362/2410-6593-2023-18-2-98-108.

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Objectives. The study set out to determine the equilibrium parameters of the 3,4-dicyanofuroxan molecule by means of molecule geometry optimization by quantum chemistry methods, verify the adequacy of the methods used, and compare the obtained results with X-ray diffraction analysis (XRD) and gas electron diffraction (GED) data.Methods. Quantum chemical calculations were carried out using B3LYP, MP2, and CCSD(T) methods with 6-31G(d,p), cc-pVTZ, and aug-cc-pVTZ basis sets.Results. The equilibrium molecular structure of 3,4-dicyanofuroxan was refined by means of quantum chemical calculations us

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34

RAKHIMOV, R. KH. "ENERGY BALANCE: FROM COAL TO QUANTUM BATTERIES." Computational nanotechnology 11, no. 4 (2024): 154–72. https://doi.org/10.33693/2313-223x-2024-11-4-154-172.

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Electronegativity and chemical hardness are important concepts in chemistry that influence the structure, properties, and reactivity of substances. Electronegativity defines an atom’s ability to attract electrons in a chemical bond, which affects the polarity and stability of molecules. Chemical hardness, on the other hand, characterizes a substance’s resistance to changes in its electronic structure and its response to external influences. These two parameters are interconnected and play a key role in understanding the behavior of chemical compounds, particularly in the context of superconduc

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35

Shova, Sergiu, Angelica Vlad, Maria Cazacu, et al. "A five-coordinate manganese(iii) complex of a salen type ligand with a positive axial anisotropy parameter D." Dalton Transactions 46, no. 35 (2017): 11817–29. http://dx.doi.org/10.1039/c7dt01809f.

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36

Hasan, Tanveer, P. K. Singh, and S. H. Mehdi. "Vibrational Analysis of “Dimethylbipyridinylzinc (0) [C12H14N2Zn]”: A DFT Approach." SAMRIDDHI : A Journal of Physical Sciences, Engineering and Technology 11, no. 01 (2019): 17–24. http://dx.doi.org/10.18090/samriddhi.v11i01.3.

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Theoretical quantum chemical studies and spectroscopic investigations on “Dimethylbipyridinylzinc (0) C12H14N2Zn” have been carried out. The quantum chemical density functional theory (DFT) method at B3LYP/3-21G level is used to obtain the equilibrium geometries. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. The NLO behaviour of the title compound is described by electric parameters like dipole moment, polarizability and first hyperpolarizability. Besides it the th

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37

Dovlatyan, Alina K., Hamlet G. Badalyan, Lusine R. Harutyunyan та Romik S. Harutyunyan. "QUANTUM-CHEMICAL SIMULATION OF PYRIDINIUM PEROXODISULFATES (С$_n$Pyr)$_2$S$_2$O$_8$ COMPLEXES". Proceedings of the YSU B: Chemical and Biological Sciences 56, № 1 (257) (2022): 10–17. http://dx.doi.org/10.46991/pysu:b/2022.56.1.010.

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The computer modeling of complexes of pyridinium peroxodisulfates (СnPyr)2S2O8, where n=8; 12; 15; 16; 18; 20, have been done. The structural and energetic parameters of complexes (СnPyr)2S2O8 have been calculated by molecular-dynamic at 300 K and semi-empirical quantum-chemical methods. The values of geometric and energetic parameters of optimized complexes (СnPyr)2S2O8 in vacuum and in aqueous medium, and the results of total energy quantum-chemical calculations are given. It has been established that the length of alkyl chain significantly effects on electrostatic interactions and energetic

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38

Penner, Glenn H., Renee Webber, and Luke A. O’Dell. "A multinuclear NMR and quantum chemical study of solid trimethylammonium chloride." Canadian Journal of Chemistry 89, no. 9 (2011): 1036–46. http://dx.doi.org/10.1139/v11-034.

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The solid salt, trimethylammonium chloride (TMAC), is investigated by a combination of NMR spectroscopic techniques and quantum chemical calculations. Chemical shift and nuclear quadrupolar interaction parameters have been measured for 35Cl, 1H/2H, and 15N/14N. These parameters have also been calculated as a function of the hydrogen position in the N···H···Cl fragment. Overall, the measured parameters are consistent with a structure in which the hydrogen is completely transferred to the nitrogen (i.e., N–H···Cl). The high hydrogen chemical shift (10.9 ppm by 2H CP/MAS) and relatively small deu

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39

Rekhman, Z. A., M. A. Pirogov, A. V. Serov, I. M. Shevchenko, and A. V. Blinov. "The Quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems." Sovremennaya nauka i innovatsii, no. 2 (46) (2024): 69–75. http://dx.doi.org/10.37493/2307-910x.2024.2.7.

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Within the framework of this work, a quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems was carried out using the quantum chemical modeling method in the IQmol molecular editor using the QChem program. Quantum chemical modeling was carried out through the interaction of the selenium atom with various functional groups of amino acids in the C-terminal region of the K-casein. The main parameters analyzed were the difference in the total energy of the amino acid sequence in the C-terminal section of the K-casein with the total energy of

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40

Erdemir, Ali, Shenghua Li, and Yuansheng Jin. "Relation of Certain Quantum Chemical Parameters to Lubrication Behavior of Solid Oxides." International Journal of Molecular Sciences 6, no. 6 (2005): 203–18. http://dx.doi.org/10.3390/i6060203.

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41

Pereira, F. J., R. López, A. Rodríguez-Cordero, L. C. Robles, D. Suárez, and A. J. Aller. "New models involving quantum chemical parameters for assessing the chromatographic retention process." Microchemical Journal 170 (November 2021): 106693. http://dx.doi.org/10.1016/j.microc.2021.106693.

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42

Wei, D. B., A. Q. Zhang, S. K. Han, and L. S. Wang. "Joint QSAR Analysis Using the Free-Wilson Approach and Quantum Chemical Parameters." SAR and QSAR in Environmental Research 12, no. 5 (2001): 471–79. http://dx.doi.org/10.1080/10629360108035386.

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43

Hu, Liusen, Michael F. Reid, Chang-Kui Duan, Shangda Xia, and Min Yin. "Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations." Journal of Physics: Condensed Matter 23, no. 4 (2011): 045501. http://dx.doi.org/10.1088/0953-8984/23/4/045501.

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Filho, Manoel A. M., José Diogo L. Dutra, Gerd B. Rocha, Ricardo O. Freire, and Alfredo M. Simas. "Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes." RSC Advances 3, no. 37 (2013): 16747. http://dx.doi.org/10.1039/c3ra41406j.

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45

Krylov, E. N., and L. V. Virzum. "Acidity of arylsulfonamides as function of quantum chemical parameters of sulfonamide nitrogen." Russian Chemical Bulletin 68, no. 3 (2019): 527–31. http://dx.doi.org/10.1007/s11172-019-2449-8.

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Oda, Akifumi, Shuichi Fukuyoshi, Ryoichi Nakagaki, and Ohgi Takahashi. "Determination of AMBER Force Field Parameters for Thioester by Quantum Chemical Calculations." Chemistry Letters 42, no. 10 (2013): 1206–8. http://dx.doi.org/10.1246/cl.130517.

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Furer, V. L. "Quantum-chemical calculation of force constants and electrooptical parameters of mono-?-chloroethers." Journal of Applied Spectroscopy 55, no. 2 (1991): 789–94. http://dx.doi.org/10.1007/bf00664857.

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FREIK, Dmytro, Taras PARASHCHUK, Nataliya FREIK, and Anatoliy GREBENYUK. "Thermodynamic parameters and phase transformations of zinc selenide crystals: quantum-chemical calculations." Chemistry of Metals and Alloys 5, no. 3/4 (2012): 123–28. http://dx.doi.org/10.30970/cma5.0215.

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Makurin, Yu N., I. R. Shein, M. A. Gorbunova, V. S. Kiiko, and A. L. Ivanovskii. "First-principle quantum-chemical calculations of several thermomechanical parameters of beryllium ceramics." Refractories and Industrial Ceramics 47, no. 5 (2006): 310–13. http://dx.doi.org/10.1007/s11148-006-0115-9.

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Palafox, M. Alcolea, J. L. Núñez, and M. Gil. "Theoretical quantum chemical study of benzoic acid: Geometrical parameters and vibrational wavenumbers." International Journal of Quantum Chemistry 89, no. 1 (2002): 1–24. http://dx.doi.org/10.1002/qua.10202.

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