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The electronic structure and its theoretical simulation of carbon nanotube with finited length. Part I: the frontier orbitals and its properties of short armchair nanotubesJUNQIAN LI; YONGFAN ZHANG; MINGXIN ZHANG et al.Chemical physics letters. 2002, Vol 364, Num 3-4, pp 328-337, issn 0009-2614, 10 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

Quantum-mechanics simulation of carbon nanoclusters and their activities in reactions with molecular oxygenZAVODINSKY, V. G; MIKHAILENKO, E. A.Computational materials science. 2006, Vol 36, Num 1-2, pp 159-165, issn 0927-0256, 7 p.Conference 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

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

Stoichiometry and interface effects on the electronic and optical properties of SiC nanoparticlesKASSIBA, A; MAKOWSKA-JANUSIK, M; BOUCLE, J et al.Diamond and related materials. 2002, Vol 11, Num 3-6, pp 1243-1247, issn 0925-9635Conference Paper

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

Electronic structure of a diphosphazene derivativeHOW GHEE ANG; WHEI LU KWIK; NOVAK, I et al.Journal of chemical research. Synopses (Print). 1993, Num 10, pp 422-423, issn 0308-2342Article

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

Evaluation of vibrational force fields derived by using semiempirical and ab initio methodsSEEGER, D. M; KORZENIEWSKI, C; KOWALCHYK, W et al.Journal of physical chemistry (1952). 1991, Vol 95, Num 18, pp 6871-6879, issn 0022-3654Article

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

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

Binding of Pollutant Aromatics on Carbon Nanotubes and GraphiteRAMRAJ, Anitha; HILLIER, Ian H.Journal of chemical information and modeling. 2010, Vol 50, Num 4, pp 585-588, issn 1549-9596, 4 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

Mechanical properties and electronic structures of compressed C60, C180 and C60@C180 fullerene moleculesHAIJUN SHEN.Journal of materials science. 2007, Vol 42, Num 17, pp 7337-7342, issn 0022-2461, 6 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

Model narrow nanotubes related to C36, C32 and C20: initial computational structural samplingSLANINA, Zdenek; XIANG ZHAO; UHLIK, Filip et al.Materials science & engineering. B, Solid-state materials for advanced technology. 2002, Vol 96, Num 2, pp 164-168, issn 0921-5107, 5 p.Conference Paper

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