Rotational constants, calculated with the ab-initio parameters of a conformation which is 0.7 kcal mol −1 less stable in 4-21G space than the conformational groundstate, are in excellent agreement with experimental rotational constants previously determined by others. The structure for the most ...
Molecular dynamics simulations of the auxin-binding protein 1 in complex with indole-3-acetic acid and naphthalen-1-acetic acid. Proteins: Structure, Function, and GeneticsGrandits M, Oostenbrink C. Molecular dynamics simulations of the auxin-binding protein in complex with indole-3-acetic acid an...
The potential function was expressed in terms of the H· ·O stretching and the O-H· ·O and H·... T Miyazawa,KS Pitzer - 《Journal of the American Chemical Society》 被引量: 562发表: 1959年 A reinvestigation of the molecular structure of acetic acid monomer and dimer by gas ...
The role of the molecular structure - different functional groups, the length of the carbon chain and the relative positions of different functional groups – of several complexing/chelating agents (acetic acid, glycine, ethylene diamine, succinic acid, alanine and amino butyric acid (ABA)) in con...
Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of... V Karunakaran,V Balachandran - 《Spectrochimica Acta Part A Molecular & Biomolecular Spectroscopy》 被引量: 1发表: 2014年 ...
water. So, there are actually two main chemical formulas involved. Themolecular formulafor water is H2O. The structural formula for acetic acid is CH3COOH. Vinegar is considered a type ofweak acid. Although it has an extremely low pH value, the acetic acid doesn't completely dissociate in ...
Synthesis, crystal structure, theoretical calculation, spectroscopic and antibacterial activity studies of copper(II) complexes bearing bidentate schiff base ligands derived from 4-aminoantipyrine: Influence of substitutions on antibacterial activity Hadi Kargar, Fariba Aghaei-Meybodi, Reza Behjatmanesh-Ardaka...
Among the proteins composing the Dot/ Icm system, an inner membrane protein DotI is known to be crucial for the secretion function but its structure and role in type IV secretion had not been elucidated. We report here the crystal structures of the periplasmic domains of DotI and its ...
ScienceDirect - Journal of Molecular Structure : Infrared spectra of surface hydroxyl groups and crystalline structure of oxides An interpretation of the infrared spectra of surface hydroxyl groups based on crystal structure considerations has been suggested for a large number of oxides. The free hydroxy...
moleculardynamicssimulationofaceticacidassociationinsaturatedgas 系统标签: 醋酸缔合相中分子动力学模拟 收稿日期:2012-12-25;修回日期:2013-03-21作者简介:沙喜江(1986—),男,湖北人,硕士研究生,Email:jiangxisha@tju.edu联系人:**(1983—),女,山东人,博士,E-mail:majing0027@tju.edu第30卷第6期2013年6月...