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Results 1 to 25 of 395

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Analysis of a nucleic acid model receptor systemTOPIOL, S; TALBOT, G.Journal of the American Chemical Society. 1990, Vol 112, Num 24, pp 8734-8736, issn 0002-7863, 3 p.Article

A study of the energetics of antioxidant action of p-phenylenediaminesKLEIN, Erik; CIBULKOVH, Zuzana; LUKES, Vladimir et al.Polymer degradation and stability. 2005, Vol 88, Num 3, pp 548-554, issn 0141-3910, 7 p.Article

A comparison of conformational energies calculated by molecular mechanics (MM2(85), sybyl 5.1, sybyl 5.21, and ChemX) and semiempirical (AM1 and PM3) methodsGUNDERTOFTE, K; PALM, J; PETTERSSON, I et al.Journal of computational chemistry. 1991, Vol 12, Num 2, pp 200-208, issn 0192-8651, 9 p.Article

Calculation of vibrational frequencies of sulphur compounds using semiempirical molecular orbital methods (AM1, PM3, NMDO)FAUSTO, R.Journal of molecular structure. 1994, Vol 323, pp 267-277, issn 0022-2860Article

Quantum chemical PM-3 study of the thermal stability of heterocyclic fragments of heteropolymers. III: Thermal stabilities of different components of heteropolymer repeating unitsZUBKOV, V. A; BOGDANOVA, S. E; YAKIMANSKY, A. V et al.Macromolecular theory and simulations. 1995, Vol 4, Num 1, pp 209-220, issn 1022-1344Article

n,π-interactions in polycyclic unsaturated ketones : photoelectron spectroscopic studyKOVAC, B; NOVAK, I; MLINARIC-MAJERSKI, K et al.Journal of organic chemistry. 1994, Vol 59, Num 11, pp 3033-3036, issn 0022-3263Article

Conformational equilibria of 5-substituted 1,3-dioxanes. Study of solvent effectsAPAYDIN, G; VARNALI, T; AVIYENTE, V et al.Journal of molecular structure. Theochem. 1993, Vol 287, pp 185-191, issn 0166-1280Conference Paper

Comments on a comparison of AM1 with the recently developed PM3 method. ReplyDEWAR, M. J. S; HEALY, E. F; HOLDER, A. J et al.Journal of computational chemistry. 1990, Vol 11, Num 4, pp 541-544, issn 0192-8651Article

A critical comparison of MINDO/3, MNDO, AM1, and PM3 for a model problem : carbon clusters C2-C10. An Ad Hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constantsMARTIN, J. M. L; FRANCOIS, J. P; GIJBELS, R et al.Journal of computational chemistry. 1991, Vol 12, Num 1, pp 52-70, issn 0192-8651, 19 p.Article

Tautomeric equilibria of heterocyclic molecules. A test of the semiempirical AM1 and MNDO-PM3 methodsFABIAN, W. M. F.Journal of computational chemistry. 1991, Vol 12, Num 1, pp 17-35, issn 0192-8651, 19 p.Article

Multiterminal junctions formed by heating ultrathin single-walled carbon nanotubesMENG, F. Y; SHI, S. Q; XU, D. S et al.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 12, pp 125418.1-125418.6, issn 1098-0121Article

C60(NO2)2 : Quantum-chemical evaluations of structure, energetics, and vibrational spectraSLANINA, Z; SUGIKI, T; XIANG ZHAO et al.Fullerene science and technology. 2000, Vol 8, Num 4-5, pp 351-367, issn 1064-122XArticle

Electronic structures of poly-cations and -anions of C60. Possible mechanisms of organic ferromagnetismYAMAGUCHI, K; HAYASHI, S; OKUMURA, M et al.Chemical physics letters. 1994, Vol 226, Num 3-4, pp 372-380, issn 0009-2614Article

MNDO-PM3 and AM1 studies of heats of formation of aliphatic and alicyclic aldehydes, ketones and nitrilesHERNANDEZ-LAGUNA, A; ALGUACIL, R; ABBOUD, J.-L. M et al.Journal of molecular structure. Theochem. 1993, Vol 282, Num 1-2, pp 33-41, issn 0166-1280Article

Calculation of the conformations of phosphorus acids and esters by the semiempirical MNDO, MP3, and AM1 methodsPETROCHENKO, S. I; PETRUNIN, V. A; TARASOV, A. V et al.Russian journal of physical chemistry. 1992, Vol 66, Num 7, pp 968-971, issn 0036-0244Article

Inclusion complex of astaxanthin with hydroxypropyl-β-cyclodextrin: UV, FTIR, 1H NMR and molecular modeling studiesCHAO YUAN; ZHENGYU JIN; XUEMING XU et al.Carbohydrate polymers. 2012, Vol 89, Num 2, pp 492-496, issn 0144-8617, 5 p.Article

Computational Estimation of Lanthanoid—Water Bond Lengths by Semiempirical MethodsSEITZ, Michael; ALZAKHEM, Nicola.Journal of chemical information and modeling. 2010, Vol 50, Num 2, pp 217-220, issn 1549-9596, 4 p.Article

Determination des grandeurs thermodynamiques par les methodes semi-empiriques (AMI, PM3 et MNDO) = Semiempirical (AM1, PM3, MNDO) determination of thermodynamic quantitiesRAHAL, Mahmoud; EL MOUHALHAL, Najib; EL HAJBI, Abdesslam et al.Annales de chimie (Paris. 1914). 2006, Vol 31, Num 1, pp 103-112, issn 0151-9107, 10 p.Article

Evaluation of PM3 calculations applied to organotin compounds: crystal structure of [Ph2SnCl2 (1,10-phenanthroline-5,6-dione)].2Me2CODE ALENCASTRO, Ricardo Bicca; BOMFIM, Joao A. S; FILGUEIRAS, Carlos A. L et al.Applied organometallic chemistry. 2005, Vol 19, Num 4, pp 479-487, issn 0268-2605, 9 p.Article

Conformational analysis of oligothiophenes in the external electric fieldJIANWEI ZHAO; GEPING YIN; NAN WANG et al.Synthetic metals. 2004, Vol 145, Num 2-3, pp 253-258, issn 0379-6779, 6 p.Article

Disordered chain conformations of poly(tetrafluoroethylene) in the high-temperature crystalline form ID'AMORE, Maddalena; AURIEMMA, Finizia; DE ROSA, Claudio et al.Macromolecules. 2004, Vol 37, Num 25, pp 9473-9480, issn 0024-9297, 8 p.Article

Estimating the activation energy for hydrogen abstraction reactions by a combination of semiempirical calculation and family correlationXIAOLIANG MA; SCHOBERT, Harold H.Industrial & engineering chemistry research. 2001, Vol 40, Num 3, pp 743-750, issn 0888-5885Article

Semiempirical calculations on heterofullerene C59Si: structural and electronic localizationJING LU; YIN LUO; YUANHE HUANG et al.Solid state communications. 2001, Vol 118, Num 6, pp 309-312, issn 0038-1098Article

Structures and energetics of pentahaptofullerene metal complexesKEE HAG LEE; YOUNG SUN SUH; SUNG SOO PARK et al.Synthetic metals. 2001, Vol 121, Num 1-3, pp 1163-1164, issn 0379-6779Conference Paper

Surface-treatment chemistry in the manufacture of aerogels: computational modelling of cyclic and linear siloxanesFIELD, Rex J; OLSON, Eric W.Journal of non-crystalline solids. 2001, Vol 285, Num 1-3, pp 194-201, issn 0022-3093Conference Paper

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