Relevant bibliographies by topics / AM1 and PM3 semiempirical methods

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'AM1 and PM3 semiempirical methods'

Author: Grafiati
Published: 4 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "AM1 and PM3 semiempirical methods"

1

Fabian, Walter M. F. "Tautomerism in Five-membered Nitrogen Heterocycles. A Test of the Reliability of Semiempirical (AMI, PM3, MNDO) Quantum Chemical Methods." Zeitschrift für Naturforschung A 45, no. 11-12 (1990): 1328–34. http://dx.doi.org/10.1515/zna-1990-11-1216.

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AbstractThe reliability of three popular semiempirical quantum chemical methods (AM1, PM3, MNDO) for the treatment of tautomeric equilibria is tested in a series of five-membered nitrogen heterocycles. The known flaw of MNDO to overestimate the stability of compounds with two or more adjacent pyridine-like lone pairs is also present in AM1 and to a somewhat lesser extent in PM3. Tautomeric species differing in the number of adjacent pyridine-like lone pairs, thus, cannot be adequately treated by these semiempirical methods. Both AM1 as well as PM3, however, represent major improvements over MN
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Mahboub, Radia. "Structural Conformational Study of Eugenol Derivatives Using Semiempirical Methods." Advances in Chemistry 2014 (October 20, 2014): 1–5. http://dx.doi.org/10.1155/2014/490358.

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We investigated the conformational structure of eugenol and eugenyl acetate under torsional angle effect by performing semiempirical calculations using AM1 and PM3 methods. From these calculations, we have evaluated the strain energy of conformational interconversion. To provide a better estimate of stable conformations, we have plotted the strain energy versus dihedral angle. So, we have determined five geometries of eugenol (three energy minima and two transition states) and three geometries of eugenyl acetate (two energy minima and one transition state). From the molecular orbital calculati
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Bureš, Michal, and Jaroslav Bezus. "Study of Hydrogen Bonding in Carboxylic Acids by the MNDO/M Method." Collection of Czechoslovak Chemical Communications 59, no. 6 (1994): 1251–60. http://dx.doi.org/10.1135/cccc19941251.

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The semiempirical methods MNDO/M, AM1 and PM3 were applied to the study of hydrogen bonds in carboxylic acids. The calculated hydrogen bond lengths and enthalpies of dimerization were compared with experimental data. The AM1 method fails to properly describe systems with strong hydrogen bonds. The PM3 method predicts the hydrogen bond lengths correctly but underestimates systematically the enthalpies of dimerization. MNDO/M appears to be a promising method for the treatment of association of carboxylic acids.
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Shephard, MJ, and MN Paddonrow. "A Caveat Concerning the Use of the AM1 and PM3 Semiempirical Methods in Calculating Conformational Preferences in Acyclic Amines and Saturated Azaheterocycles." Australian Journal of Chemistry 46, no. 4 (1993): 547. http://dx.doi.org/10.1071/ch9930547.

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A theoretical investigation of the conformational analysis of several acyclic amines, N- alkylated saturated azaheterocycles and alkylcyclohexanes (alkyl = Me, Et, isopropyl, t-butyl) has been carried out by using the MNDO, AM1 and PM3 semiempirical methods. It is found that all three methods correctly predict, qualitatively, the conformational preferences in alkylcyclohexanes, although the PM3 method underestimates the conformational energy for the t-butyl group by as much as 13 kJ/mol. Both AM1 and PM3 overestimate the conformational energy of the nitrogen lone pair to the extent that it exc
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Straßner, Thomas. "Diphenylmethane and diphenyl ether — experimental conformations and torsional surfaces calculated with AM1, MNDO, PM3, and density functional theory (Becke3LYP)." Canadian Journal of Chemistry 75, no. 7 (1997): 1011–22. http://dx.doi.org/10.1139/v97-121.

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The complete energy surfaces of the torsion around the central C—O or C—CH2 bonds in diphenyl ether (DPE) and diphenylmethane (DPM) are calculated with semiempirical methods (AM1, MNDO, PM3) and density functional theory (Becke3LYP/3-21G). Stationary points are optimized at the Becke3LYP/6-31G(d) level of theory. The geometry of a very recently published X-ray structure of 4,4′-bis[N-(2,4,6-trimethyl)benzenesulfonamide]diphenylmethane (1), as well as the solid state structures of many other diphenyl ethers and diphenylmethanes, is found in the low-energy regions of the AM1 surfaces of the pare
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Chen, Zhongfang, Keqin Ma, Yinming Pan, Xuezhuang Zhao, and Auchin Tang. "Theoretical studies of heterofullerenes C68X2 (X = N, B)." Canadian Journal of Chemistry 77, no. 3 (1999): 291–98. http://dx.doi.org/10.1139/v99-016.

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A systematic investigation on the molecular structures of the possible energetically favored isomers of C68X2 (X = N, B) has been performed using the semiempirical MNDO, AM1, and PM3 methods. The most stable isomer of C68X2 was computed, and the static properties such as heats of atomization, ionization potentials, electron affinities, absolute electronegativities, and global hardness have been predicted theoretically. The proposition that the changes of hybridization from sp2 to sp3 are the predominant factors of the regiochemistry for both C60X2 and C58X2 are supported by the calculations, a
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7

Jalali-Heravi, M., S. P. McManus, S. E. Zutaut, and J. K. McDonald. "Semiempirical SCF-MO modeling of polysilanes using AM1 and PM3 methods." Chemistry of Materials 3, no. 6 (1991): 1024–30. http://dx.doi.org/10.1021/cm00018a016.

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8

Rak, Janusz, Piotr Skurski, Ludwika Jozwiak, and Jerzy Blazejowski. "Theoretical Studies on the Effect of the Medium on Tautomeric Phenomena in Neutral and Protonated Acridin-9-amine. Mechanism of Tautomerization in Neutral Entities." Australian Journal of Chemistry 50, no. 2 (1997): 97. http://dx.doi.org/10.1071/c96184.

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Semiempirical AM1 and PM3 (gaseous phase) and AM1-COSMO, PM3-COSMO and PM3-AQ (liquid phase) methods were used to examine the structure, as well as the thermodynamic and physicochemical features (dipole moments and LUMO and HOMO energies), of tautomeric forms of neutral, mono- and di-protonated acridin-9-amine. The energy gaps between possible tautomers are only insignificantly influenced by the medium and reveal the coexistence of neutral and diprotonated entities in two forms, and the monoprotonated entity in one form. Entropy and thermal energy, which can be evaluated only for gaseous syste
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Pankratov, Alexei. "Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones." Journal of the Serbian Chemical Society 65, no. 1 (2000): 1–13. http://dx.doi.org/10.2298/jsc0001001p.

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Using the MNDO, AM1 and PM3 methods, the dipole moments (m) of 28 tropones and 34 tropolones molecules have been computed. The potentials of the above approaches for the evaluation of m have been revealed. The correlations mexper = bmtheor have been established.
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Dinadayalane, T. C., and G. Narahari Sastry. "An assessment of semiempirical (MNDO, AM1 and PM3) methods to model buckybowls." Journal of Molecular Structure: THEOCHEM 579, no. 1-3 (2002): 63–72. http://dx.doi.org/10.1016/s0166-1280(01)00716-3.

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Dissertations / Theses on the topic "AM1 and PM3 semiempirical methods"

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Rong, Tsai Jah, and 蔡嘉榮. "Application of MNDO, AM1, PM3 semiempirical methods to temporary ion states." Thesis, 1994. http://ndltd.ncl.edu.tw/handle/64160795255245672401.

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碩士<br>東海大學<br>應用化學系<br>82<br>By varing the overlap integral in MNDO, AM1, PM3 semiempiricalhods; the stabilization methods (SM) in conjuction with the Koopmanns' theorem (KT) is used to calculate the splittings of the pai* virtual orbitals of 1,4-cyclohexadiene, pyridine, benzene, fluoro-benzene and phenol. these calculated results are compared with the experimental data and resultsed by ab initio methods.
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Book chapters on the topic "AM1 and PM3 semiempirical methods"

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Ciarkowski, J., St Oldziej, M. Nowacka, A. Liwo, F. M. F. Chen, and N. L. Benoiton. "Mixed anhydride reactivity by means of the molecular orbital AM1 and PM3 methods." In Peptides 1994. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-1468-4_89.

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Marino, T., N. Russo, and M. Toscano. "Proton Affinities and Intrinsic Basicities of Alanine and Glycine Studied by Means of AM1 and PM3 Methods." In Mass Spectrometry in Biomolecular Sciences. Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-009-0217-6_6.

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Conference papers on the topic "AM1 and PM3 semiempirical methods"

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Moneteringtyas, Prisca Caesa, Agus Kuncaka, Dadan Hermawan, and Mudasir Mudasir. "Molecular Docking Study for Prediction of Chiral HPLC Separation of Hydroxychloroquine as an Alternative Antiviral of SARS-CoV-2." In Life Science, Materials and Applied Chemistry. Trans Tech Publications Ltd, 2022. http://dx.doi.org/10.4028/p-r9unm9.

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The HPLC chiral separation of hydroxychloroquine (HCQ) using chiral α-1-acid glycoprotein (AGP) column has been predicted based on a molecular docking approach. The research begins with the geometrical optimization of the HCQ compound using the quantum calculation method of semiempirical (SE) of PM6, AM1, and PM3, and Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with the basis set of 3-21G, 6-31G, and 6-311G. Molecular docking was performed with AutoDock Vina and PyRx applications on exhaustiveness of 264. Redocking with AutoDock Vina was done using coordinates of X = 13.584; Y
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Praveen, P. A., R. Ramesh Babu, and K. Ramamurthi. "Validation of PM6 & PM7 semiempirical methods on polarizability calculations." In NANOFORUM 2014. AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4917991.

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