Zobrazeno 1 - 10
of 12
pro vyhledávání: '"35"'
Publikováno v:
Journal of the American Chemical Society. 99:5901-5909
Autor:
Morton Raban, Gaku Yamamoto
Publikováno v:
Journal of the American Chemical Society. 101:5890-5895
Publikováno v:
Journal of the American Chemical Society. 115:11906-11917
The MM3 force field has been extended to cover aromatic heterocycles of the pyridine and pyrrole types. Structures (32 compounds), heats of formation (35 compounds), dipole moments (35 compounds), and vibrational spectra (11 compounds) have been exam
Publikováno v:
Journal of the American Chemical Society. 127:15983-15988
There is a discrepancy between the observed and calculated stability of trans-cycloheptene (t-CHP). Generation of t-CHP has always led to its low-temperature (-40 degrees C) isomerization to cis-cycloheptene (c-CHP). However, force field and semiempi
Publikováno v:
Journal of the American Chemical Society. 120:5622-5627
The [3,3]-sigmatropic shifts of 1,5-hexadiyne, 1,2-hexadien-5-yne, 1,2,5-hexatriene, 1,2,4,5-hexatetraene, and 1-hexen-5-yne were studied, using a hierarchy of methods (RHF/6-31G*, MP2//RHF/6-31G*, BLYP/6-31G*, Becke3LYP/6-31G*, and CASSCF/6-31G*). H
Autor:
Jerzy Leszczynski, Jan Florián
Publikováno v:
Journal of the American Chemical Society. 118:3010-3017
The energetic provisions for Lowdin's DNA mutational mechanism (Lowdin, P. O. Rev. Mod. Phys. 1963, 35, 724) of the formation of substitution DNA mutations were investigated for the guanine·cytosine Watson−Crick base pair. The structures studied i
Autor:
Mark S. Gordon, Jan H. Jensen
Publikováno v:
Journal of the American Chemical Society. 117:8159-8170
A thorough ab initio study of how the addition of successive water molecules shifts the gas phase zwitterion-neutral equilibrium of the amino acid glycine toward that of the solution phase is presented. Of particular interest is the number of water m
Publikováno v:
Journal of the American Chemical Society, 114(17), 6820-6827. AMER CHEMICAL SOC
The lower excited states of the planar all-trans isomers of crotonaldehyde, hexadienal, and octatrienal have been investigated by multi-reference single and double excitation configuration interaction (MRD-CI) calculations. For crotonaldehyde we find
Autor:
Georg Kresse, Martina Corso, Carlo Dri, Giovanni Comelli, Lukas Köhler, Tomáš Bučko, Friedrich Esch, Cristina Africh
Publikováno v:
Journal of the American Chemical Society
131 (2009): 3253–3259. doi:10.1021/ja808100f
info:cnr-pdr/source/autori:Africh, Cristina (1,2); Köhler, Lukas (3); Esch, Friedrich (2); Corso, Martina (1,2,4); Dri, Carlo (1,2); Bucko, Tomas (3); Kresse, Georg (3); Comelli, Giovanni (1,2)/titolo:Effects of lattice expansion on the reactivity of a one-dimensional oxide/doi:10.1021%2Fja808100f/rivista:Journal of the American Chemical Society (Print)/anno:2009/pagina_da:3253/pagina_a:3259/intervallo_pagine:3253–3259/volume:131
131 (2009): 3253–3259. doi:10.1021/ja808100f
info:cnr-pdr/source/autori:Africh, Cristina (1,2); Köhler, Lukas (3); Esch, Friedrich (2); Corso, Martina (1,2,4); Dri, Carlo (1,2); Bucko, Tomas (3); Kresse, Georg (3); Comelli, Giovanni (1,2)/titolo:Effects of lattice expansion on the reactivity of a one-dimensional oxide/doi:10.1021%2Fja808100f/rivista:Journal of the American Chemical Society (Print)/anno:2009/pagina_da:3253/pagina_a:3259/intervallo_pagine:3253–3259/volume:131
By means of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we characterize at the single-atom level the mechanism of the water formation reaction on the (10 × 2)-O/Rh(110) surface, a prototype of a one-dimensio
Publikováno v:
Journal of the American Chemical Society. 124(36)
We report computational studies on Al(+)(H(2)O)(n), and HAlOH(+)(H(2)O)(n-1), n = 6-14, by the density functional theory based ab initio molecular dynamics method, employing a planewave basis set with pseudopotentials, and also by conventional method