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Journal articles on the topic 'Semi-empirical quantum'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Kishor, Arora, and Kumar D. "Semi-emperical AM1 investigations of geometric and electronic effects in benzyne mechanism." Journal of Indian Chemical Society Vol. 79, Aug 2002 (2002): 693–94. https://doi.org/10.5281/zenodo.5843440.

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Government Autonomous K. R. G. College, Gwalior-474 002, India Government Autonomous Science College, Gwalior-474 009, India <em>E-mail :</em>kishorarora@rediffmail.com    docdkumar@yahoo.com <em>Manuscript received 8 June 2001, revised 1 November 2001, accepted 15 February 2002</em> Semi-empirical quantum chemical AM1 methodology has been employed to find out various geometric and electronic effects in benzyne mechanism reaction. Reasonable trends in activation barriers with different substituents are obtained. The computed results have been interpreted on the basis of the geom

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2

Nelson, P. G. "Semi-empirical Methods of Quantum Chemistry." Analytica Chimica Acta 186 (1986): 340–41. http://dx.doi.org/10.1016/s0003-2670(00)81812-7.

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3

Bell, Stephen. "Semi-empirical methods of quantum chemistry." Endeavour 10, no. 1 (1986): 52–53. http://dx.doi.org/10.1016/0160-9327(86)90065-7.

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4

Orville-Thomas, W. J. "Semi-empirical methods of quantum chemistry." Journal of Molecular Structure: THEOCHEM 136, no. 3-4 (1986): 396. http://dx.doi.org/10.1016/0166-1280(86)80155-5.

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5

Triana, Johan F., Mauricio Arias, Jun Nishida, et al. "Semi-empirical quantum optics for mid-infrared molecular nanophotonics." Journal of Chemical Physics 156, no. 12 (2022): 124110. http://dx.doi.org/10.1063/5.0075894.

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Nanoscale infrared (IR) resonators with sub-diffraction limited mode volumes and open geometries have emerged as new platforms for implementing cavity quantum electrodynamics at room temperature. The use of IR nanoantennas and tip nanoprobes to study strong light–matter coupling of molecular vibrations with the vacuum field can be exploited for IR quantum control with nanometer spatial and femtosecond temporal resolution. In order to advance the development of molecule-based quantum nanophotonics in the mid-IR, we propose a generally applicable semi-empirical methodology based on quantum optic

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6

Polzella, María Silvia, and Penélope Lodeyro. "Re-evaluating semi-empirical computer simulations in quantum chemistry." Foundations of Chemistry 21, no. 1 (2019): 83–95. http://dx.doi.org/10.1007/s10698-018-09329-w.

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7

İslamoğlu, Fatih, Naciye Erdoğan, and Esra Hacifazlioğlu. "Determination of the pKa value of some 1,2,4-triazol derivatives in forty seven different solvents using semi-empirical quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1, and MNDO) by MOPAC computer program." Ovidius University Annals of Chemistry 34, no. 1 (2023): 50–62. http://dx.doi.org/10.2478/auoc-2023-0008.

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Abstract In this study, we calculated the enthalpy (ΔH, kcal/mol), entropy (∆S, cal/K·mol) and free energy (ΔG, kcal/mol) thermodynamic values of each molecule for forty-seven different solvent media according to semi-empirical quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1, and MNDO) using the MOPAC computer program. The theoretical pKa values were calculated by placing these values in the thermodynamic cycle. It was determined that the triazole derivative molecules examined in this study showed a very high acidity in trifluoroacetic acid and a very low acidity in cyclohexane. The fifth mo

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8

Potyahaylo, A. L., O. I. Bolsunova, L. A. Zayika, A. I. Potopal'sky, and D. M. Hovorun. "Conformational analysis of metisazone molecule: semi-empirical quantum chemical data." Biopolymers and Cell 19, no. 3 (2003): 292–94. http://dx.doi.org/10.7124/bc.00065f.

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9

Ciccarelli, L., E. Garcia, and A. Laganà. "A quantum-mechanical test for a LiHCl semi-empirical surface." Chemical Physics Letters 120, no. 1 (1985): 75–79. http://dx.doi.org/10.1016/0009-2614(85)87016-0.

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10

von Ragué Schleyer, Paul. "Application of semi-empirical and ab initio quantum mechanical calculations." Journal of Computer-Aided Molecular Design 2, no. 3 (1988): 223–24. http://dx.doi.org/10.1007/bf01531995.

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11

Chuvylkin, N. D., and A. M. Tokmachev. "Estimates of magnetic resonance parameters in semi-empirical quantum chemistry." Research on Chemical Intermediates 30, no. 1 (2004): 105–20. http://dx.doi.org/10.1163/156856704322798098.

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12

González, Ronald, Carlos F. Suárez, Hugo J. Bohórquez, Manuel A. Patarroyo, and Manuel E. Patarroyo. "Semi-empirical quantum evaluation of peptide – MHC class II binding." Chemical Physics Letters 668 (January 2017): 29–34. http://dx.doi.org/10.1016/j.cplett.2016.12.015.

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13

Iff, Michael, Kenneth Atz, Clemens Isert, et al. "Combining de novo molecular design with semiempirical protein–ligand binding free energy calculation." RSC Advances 14, no. 50 (2024): 37035–44. http://dx.doi.org/10.1039/d4ra05422a.

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14

Khmelev, Aleksandr V., Egor I. Ivchenko, Alexander V. Miller, Alexey V. Duplinsky, Vladimir L. Kurochkin, and Yury V. Kurochkin. "Semi-Empirical Satellite-to-Ground Quantum Key Distribution Model for Realistic Receivers." Entropy 25, no. 4 (2023): 670. http://dx.doi.org/10.3390/e25040670.

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Satellite-based link analysis is valuable for efficient and secure quantum communication, despite seasonal limits and restrictions on transmission times. A semi-empirical quantum key distribution model for satellite-based systems was proposed that simplifies simulations of communication links. Unlike other theoretical models, our approach was based on the experimentally-determined atmospheric extinction coefficient typical for mid-latitude ground stations. The parameter was measured for both clear and foggy conditions, and it was validated using published experimental data from the Micius sate

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15

Robson, F. de Farias. "Thermochemistry of Platinum Fluorides: A Computational Study." Chemistry Research Journal 2, no. 2 (2017): 121–24. https://doi.org/10.5281/zenodo.13956724.

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In the present work, thermochemical parameters for platinum fluorides: PtF<sub>2</sub>, PtF<sub>4</sub>, PtF<sub>5</sub>PtF<sub>6</sub> were calculated by quantum chemical Semi-Emprical (PM6), method and the results compared with (when available) experimental data from literature. Lattice energies are calculated by using Kapustinskii and the generalized Glasser-Jenkins equations. It was concluded that, in gaseous phase, all platinum fluorides are diamagnetic.

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16

Ünver, H., M. Kabak, D. M. Zengin, and T. N. Durlu. "Crystal Structure and Tautomerism of 1-[N-(4-Iodophenyl)]aminomethylidene-2(1H)naphthalenone." Zeitschrift für Naturforschung B 56, no. 10 (2001): 1003–8. http://dx.doi.org/10.1515/znb-2001-1007.

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1-[N-(4-Iodophenyl)]aminomethylidene-2(1H)naphthalenone (1) (C17H12NOI) has been studied by X-ray analysis, IR, 1H NMR, UV and AM1 semi-empirical quantum mechanical methods. It crystallises in the monoclinic space group P21/n with a = 4.844(3), b = 21.428(2), c = 13.726(2) Å, ß = 93.07(2)° (R1 =0.032 for 4132 reflections [I > 2σ(I)]). The title compound is not planar and an intramolecular hydrogen bond connects O1 and N1 [2.530(4) Å]. Complementary IR, 1H NMR and UV measurements out. Tautomerism and conformations of the title semi-empirical quantum mechanical calculations and the results ar

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17

Hüseyin, Ünver. "Conformation analyses of N-(3-pyridyl)-2-oxo-1-naphthylidenemethylamine." Journal of Indian Chemical Society Vol. 79, Jul 2002 (2002): 590–92. https://doi.org/10.5281/zenodo.5844800.

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Ankara University, Faculty of Sciences, Department of Physics, TR-06100 Tandogan, Ankara, Turkey E-mail : unver@science.ankara.edu.tr <em>Manuscript received 27 August 2001, revised 15 January 2002, accepted 12 February 2002</em> <em>N</em>-(3-Pyridyl)-2-oxo-1-naphthylidenemethylamine (1) has been studied by AM1 and PM3 semi-empirical quantum mechanical methods. Minimum energy conformation from AM1 and PM3 are calculated as a function of <em>0 </em>(C10-C11-N1-C12). Tautomerism and tautomer conformations of the compound (I) have also been investigated by AM1 and PM3 semi-empirical quantum mech

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18

Li, Fang, Qiguang Zheng, Guang Yang, Nengli Dai, and Peixiang Lu. "Spectrum of copper phthalocyanine: Experiments and semi-empirical quantum chemical calculations." Physica B: Condensed Matter 403, no. 10-11 (2008): 1704–7. http://dx.doi.org/10.1016/j.physb.2007.09.097.

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19

Hosouna, Boubaker, Ashraf A. A. Abdusalam, Hassan Y. Aboul-Enein, and Hebatallah A. Wagdy. "Molecular Docking and Semi-Empirical Quantum Studies on Cholesterol with Cyclodextrins." Current Nutrition & Food Science 14, no. 3 (2018): 204–10. http://dx.doi.org/10.2174/1573401313666170525134654.

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20

Janoschek, Rudolf. "Book Review: Semi-empirical Methods of Quantum Chemistry. By J. Sadlej." Angewandte Chemie International Edition in English 26, no. 2 (1987): 158–59. http://dx.doi.org/10.1002/anie.198701582.

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21

Pan, Xiaoliang, Pengfei Li, Junming Ho, Jingzhi Pu, Ye Mei, and Yihan Shao. "Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching." Physical Chemistry Chemical Physics 21, no. 37 (2019): 20595–605. http://dx.doi.org/10.1039/c9cp02593f.

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An efficient and accurate reference potential simulation protocol is proposed for producing ab initio quantum mechanical/molecular mechanical (AI-QM/MM) quality free energy profiles for chemical reactions in a solvent or macromolecular environment.

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22

Journal, Baghdad Science. "Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment." Baghdad Science Journal 5, no. 2 (2008): 273–77. http://dx.doi.org/10.21123/bsj.5.2.273-277.

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The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.

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23

Hussein, Mohammed T. "Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment." Baghdad Science Journal 5, no. 2 (2008): 273–77. http://dx.doi.org/10.21123/bsj.2008.5.2.273-277.

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The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.

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24

Kara, H., Y. Yahsi, Y. Elerman, and A. Elmali. "Semi Empirical Study of a System Containing a Six-membered Ring." Zeitschrift für Naturforschung A 59, no. 11 (2004): 853–56. http://dx.doi.org/10.1515/zna-2004-1121.

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Semi-empirical AM1 SCF-MO calculations have been used to find the structure optimization and conformational interconversion pathways of a system containing a six-membered ring. The system has the two symmetrical energy-minimum conformations, chair and twist. The chair conformation has the most stable geometry. Some quantum parameters such as HOMO and LUMO energy, the chemical hardness and chemical potential are discussed

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25

Mahboub, Radia, and Samira Louhibi. "Molecular and Semi-Empirical Mechanic Studies of Copper-Histamine Chloride Complex." International Letters of Chemistry, Physics and Astronomy 64 (February 2016): 34–44. http://dx.doi.org/10.18052/www.scipress.com/ilcpa.64.34.

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In the present work, we describe and characterized the molecular structure and molecular orbital of Cu (His)Cl2 by two methods: molecular mechanic and semi-empirical PM3 simulations. First, we determine the geometry structural properties of the Cu (Hist)Cl2 complex by molecular mechanic method. Then we compare the calculations method with the experimental data of Cu (His)Cl2 crystal complex. We find that the optimized parameters obtained by MM method are in good agreement with those observed experimentally. After, we evaluate the quantum chemical parameters using PM3 simulations and we discuss

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26

Mahboub, Radia, and Samira Louhibi. "Molecular and Semi-Empirical Mechanic Studies of Copper-Histamine Chloride Complex." International Letters of Chemistry, Physics and Astronomy 64 (February 15, 2016): 34–44. http://dx.doi.org/10.56431/p-pb8zqf.

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In the present work, we describe and characterized the molecular structure and molecular orbital of Cu (His)Cl2 by two methods: molecular mechanic and semi-empirical PM3 simulations. First, we determine the geometry structural properties of the Cu (Hist)Cl2 complex by molecular mechanic method. Then we compare the calculations method with the experimental data of Cu (His)Cl2 crystal complex. We find that the optimized parameters obtained by MM method are in good agreement with those observed experimentally. After, we evaluate the quantum chemical parameters using PM3 simulations and we discuss

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27

Cong, Yang, Yu Zhai, Xin Chen, and Hui Li. "The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation." International Journal of Molecular Sciences 23, no. 21 (2022): 13371. http://dx.doi.org/10.3390/ijms232113371.

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Soot molecules are hazardous compounds threatening human health. Computational chemistry provides efficient tools for studying them. However, accurate quantum chemistry calculation is costly for the simulation of large-size soot molecules and high-throughput calculations. Semi-empirical (SE) quantum chemistry methods are optional choices for balancing computational costs. In this work, we validated the performances of several widely used SE methods in the description of soot formation. Our benchmark study focuses on, but is not limited to, the validation of the performances of SE methods on re

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28

Milosavljevic, Slobodan, Ivan Juranic, Ivana Aljancic, Vlatka Vajs, and Nina Todorovic. "Conformation analysis of three germacranolides by the PM3 semi-empirical method." Journal of the Serbian Chemical Society 68, no. 4-5 (2003): 281–89. http://dx.doi.org/10.2298/jsc0305281m.

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The conformations of the C-6 lactonized germacranolides 1?3 were calculated by applying the PM3 semi-empirical method. The low-temperature 1H-NMR spectra of parthenolide (1) were also measured. The relations between the calculated and the experimentally determined geometries were established using a modified Karplus equation. The applied quantum-chemical calculations proved to be an efficient and easy-to-use tool for the elucidation and prediction of the properties of germacranolide-type sesquiterpene lactones.

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29

Ruiz Preciado, M. A., A. Kassiba, A. Morales-Acevedo, and M. Makowska-Janusik. "Vibrational and electronic peculiarities of NiTiO3 nanostructures inferred from first principle calculations." RSC Advances 5, no. 23 (2015): 17396–404. http://dx.doi.org/10.1039/c4ra16400h.

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Structural, electronic and vibrational properties of nanostructured (NiTiO<sub>3</sub>)<sub>n</sub> clusters were calculated by numerical models based on DFT and semi-empirical quantum chemistry codes.

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30

Hussein, Orass Abdulhadi, Dawood M. Khudhair, and Alyaa A. Alrazaq A. Aljbar. "IR Spectroscopic Study of Triiodosilane (SiHI3) by Using Semi-empirical Quantum Program." Journal of Physics: Conference Series 1818, no. 1 (2021): 012014. http://dx.doi.org/10.1088/1742-6596/1818/1/012014.

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31

Chuev, I. I., S. M. Aldoshin, A. Samat, F. Maurel, and J. Aubard. "Semi-empirical quantum chemical study of the mechanism of [2H]-chromene photoconversion." Journal of Molecular Structure: THEOCHEM 548, no. 1-3 (2001): 123–32. http://dx.doi.org/10.1016/s0166-1280(01)00516-4.

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32

Benmelouka, M., S. Bresson, and B. Khelifa. "A study of various cholesteryl alkanoates by a semi-empirical quantum calculation." Computational Materials Science 22, no. 3-4 (2001): 185–92. http://dx.doi.org/10.1016/s0927-0256(01)00188-4.

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33

Goldman, Nir. "Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions." Chemical Physics Letters 622 (February 2015): 128–36. http://dx.doi.org/10.1016/j.cplett.2014.11.037.

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34

Yu, Huimin, Jie Liu, and Zhongyao Shen. "Modeling catalytic mechanism of nitrile hydratase by semi-empirical quantum mechanical calculation." Journal of Molecular Graphics and Modelling 27, no. 4 (2008): 522–28. http://dx.doi.org/10.1016/j.jmgm.2008.09.003.

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35

Ordon, K., A. Kassiba, and M. Makowska-Janusik. "Electronic, optical and vibrational features of BiVO4 nanostructures investigated by first-principles calculations." RSC Advances 6, no. 112 (2016): 110695–705. http://dx.doi.org/10.1039/c6ra20605k.

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Numerical models based on DFT and semi-empirical quantum chemical calculations were developed for bulk and nano-sized BiVO<sub>4</sub> semiconducting oxide. Importance of surface reconstruction for electronic and vibrational properties was shown.

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36

Maslov, V. G., Andrey I. Svitenkov, and V. V. Krzhizhanovskaya. "Abnormally high oscillator strengths of the graphene nanoribbons electronic spectrum: quantum chemistry calculations." RSC Advances 6, no. 79 (2016): 75937–42. http://dx.doi.org/10.1039/c6ra04528f.

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Armchair-edged narrow graphene nanoribbons (GNRs) are modelled by semi-empirical Hartree–Fock based quantum chemistry method ZINDO/S-CI. Abnormally high oscillator strengths of over 200 are found in long GNRs (length > 150 hexagonal carbon rings).

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37

Gupta, Pradeep Kumar, and Kishor Arora. "Studies on Simulation of Spectra of Some Organic Compounds." Oriental Journal of Chemistry 35, no. 6 (2019): 1655–68. http://dx.doi.org/10.13005/ojc/350606.

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Quantum chemical viz. ab initio or semi-empirical based simulation studies are now prevailing among workers / scientists pursuing their studies in theoretical chemistry. These studies provide better insight for the compounds so far as the studies of their structural orother parameters are concern. Studies involving the packages developed on the basis of ab-initio or semi-empirical methods are proven to be more effective and as a better tool because of number of their advantages. The present communication includes the studies on synthesis or procurement along with the simulation of spectra viz.

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38

Resan, Nada J., Ruaa S. Abdullhussein, and Haider M. J. Haider. "Calculate the Thermal Properties of (S2F2) Using Semi-empirical Quantum Mechanics (MNDO / PM3)." Ibn AL- Haitham Journal For Pure and Applied Sciences 35, no. 1 (2022): 16–27. http://dx.doi.org/10.30526/35.1.2794.

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In this paper, thermal properties were performed by using semi-empirical theoretical calculations to study the molecular structure of a nonlinear molecular system, the (S2F2) molecule in the infrared region, by using semi-empirical quantum programs in the (MNDO / PM3) method. This study is under the condition of obtaining the stable structure of the molecule in which the molecule obtains the minimum value of the total energy. The thermodynamic properties were also calculated, including the heat of formation, whose value was (-61.002kcal / mol), the entropy and its value (78.2916 cal / mol.k),

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39

Jotani, Mukesh M. "Crystal Structure Optimization and Semi-Empirical Quantum Chemical Calculations of Fused Bicyclic Heterocycles." Advanced Materials Research 1087 (February 2015): 59–63. http://dx.doi.org/10.4028/www.scientific.net/amr.1087.59.

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The crystal structures of two fused pyridine derivatives viz Ethyl 3-amino-6-phenyl-4-tolylfuro[2,3-b]pyridine-2-carboxylate (I) and Ethyl 3-amino-6-phenyl-4-tolylthieno[2,3-b] pyridine-2-carboxylate (II) were optimized by semi-empirical methods using MOPAC2009 program. The geometries optimized for both the structures from Austin Model 1 (AM1) and Parametrization Model 6 (PM6) describe the conformational discrepancy and crystal packing effects. The parametric molecular electrostatic potential (PMEP) calculated by AM1 semi-empirical method describe the involvement of nitrogen and oxygen atoms i

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40

David, Lopes Santiago de Oliveira, Machado Marinho Emanuelle, Nithael Melo Lucio Francisco, Machado Marinho Marcia, Rogênio Da Silva Mendes Francisco, and Silva Marinho Emmanuel. "IN SILICO STUDIES OF SOPHORAFLAVANONE G: QUANTUM CHARACTERIZATION AND ADMET." International Journal of Research - Granthaalayah 7, no. 11 (2019): 160–79. https://doi.org/10.5281/zenodo.3562943.

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Currently, the search for new drugs with greater therapeutic potential and less side effects has been fostered by the advancement of the use of molecular modeling drugs, which in addition to supporting the full characterization of the molecule, allow simple algorithms to predict pharmacokinetic. In this context the present work aimed to perform the electronic / structural characterization, to evaluate the pharmacokinetic properties and to perform a virtual screening of the possible biological targets of Sophoraflavonone G, a promising flavonone, which presents several pharmacological propertie

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41

Piero, Chiarelli. "Relativistic causality versus superluminal communication: Is the quantum mechanics a semi-empirical theory?" International Journal of Physical Sciences 10, no. 8 (2015): 289–305. http://dx.doi.org/10.5897/ijps2014.4239.

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42

NAKAHIRA, Takayuki, Takahiro GOTO, Kazuhiro DEGUCHI, et al. "Photodimerization occurring in polymers having aromatic side groups: semi-empirical quantum chemical study." Journal of Photopolymer Science and Technology 7, no. 1 (1994): 99–102. http://dx.doi.org/10.2494/photopolymer.7.99.

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43

Gerson, Andrea R., and Thomas Bredow. "MgO(100) surface relaxation and vacancy defects: a semi-empirical quantum-chemical study." Physical Chemistry Chemical Physics 1, no. 20 (1999): 4889–96. http://dx.doi.org/10.1039/a906046d.

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44

Zakrzewski, A. J. "Semi-empirical analysis of the quantum yield of the three center auger effect." Radiation Effects and Defects in Solids 134, no. 1-4 (1995): 145–46. http://dx.doi.org/10.1080/10420159508227201.

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45

EZHOV, D. V., A. N. GAYDADIN, and V. V. KLIMOV. "PREDICTION OF POLYMER COMPATIBILITY FOR POLYMER ELECTROLYTES USING SEMI-EMPIRICAL QUANTUM CHEMICAL METHOD." IZVESTIA VOLGOGRAD STATE TECHNICAL UNIVERSITY, no. 12(295) (December 2024): 109–17. https://doi.org/10.35211/1990-5297-2024-12-295-109-117.

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The article proposes a method for predicting the compatibility of polymers for polymer electrolytes using the semi-empirical PM3 method, as well as the PM3 method using boundary conditions called a periodic box. Using the proposed method, a compatibility prediction was made for polymer pairs: ethylene-propylene rubber and polyethylene, polyvinylidene fluoride and hydrogenated nitrile butadiene rubber.

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46

Húmpola, Pablo, Héctor S. Odetti, Alberto G. Albesa, and José L. Vicente. "Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations." Adsorption Science & Technology 31, no. 4 (2013): 359–71. http://dx.doi.org/10.1260/0263-6174.31.4.359.

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47

Barker, J. R., and J. R. Watling. "A semi-empirical technique for simulating mesoscopic quantum transport in warped band structures." Microelectronic Engineering 47, no. 1-4 (1999): 369–71. http://dx.doi.org/10.1016/s0167-9317(99)00236-1.

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48

Christensen, Anders S., Jimmy C. Kromann, Jan H. Jensen, and Qiang Cui. "Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods." Journal of Chemical Physics 147, no. 16 (2017): 161704. http://dx.doi.org/10.1063/1.4985605.

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49

Korth, Martin. "Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods." Phys. Chem. Chem. Phys. 16, no. 17 (2014): 7919–26. http://dx.doi.org/10.1039/c4cp00547c.

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The performance of semi-empirical quantum mechanical (SQM), density functional theory (DFT) and wave function theory (WFT) methods is evaluated for the purpose of screening a large number of molecular structures with respect to their electrochemical stability to identify new battery electrolyte solvents.

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Barra de Oliveira, Daniel Augusto, and Yagly G. dos Santos Gomes. "Geometria de equilíbrio da molécula de Azadiracthin através de métodos semiempíricos e Ab initio em comparação com os dados experimentais fornecidos pela difração de raios X." Eclética Química Journal 41, no. 1 (2017): 94. http://dx.doi.org/10.26850/1678-4618eqj.v41.1.2016.p94-100.

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Abstract:

The azadiracthin is a molecule with many biological applications in the pest control and in the treatment of human diseases. For this reason the geometry study of this molecular structure is essential to understand the biochemical process which it is involved. The study of equilibrium geometries was performed with the aid of quantum mechanics approach that can determine the structures with the least energetic state. The importance of this kind of study is verified when there is experimental data reproducibility by quantum calculations. In this work it was performed calculations of electronic s

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