Development of nuclear basis sets for multicomponent quantum chemistry methods
نویسندگان
چکیده
منابع مشابه
development of different optical methods for determination of glucose using cadmium telluride quantum dots and silver nanoparticles
a simple, rapid and low-cost scanner spectroscopy method for the glucose determination by utilizing glucose oxidase and cdte/tga quantum dots as chromoionophore has been described. the detection was based on the combination of the glucose enzymatic reaction and the quenching effect of h2o2 on the cdte quantum dots (qds) photoluminescence.in this study glucose was determined by utilizing glucose...
Basis Sets, Accuracy, and Calibration in Quantum Chemistry
c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
متن کاملQuantum Chemistry Study & Evaluation of Basis Set Effects on Prediction of Amino Acids Properties:
The potential energy surface of gaseous glycine determined years ago in the ab initio B3LYP/6-311++G** calculations is composed of thirteen stable conformers. We performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (I)]. Thecalculations were carr...
متن کاملInvestigating the Effect of Fullerene on the Basicity of Paraphenylenediamine by using the Quantum Chemistry Methods
In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by using the NBO me...
متن کاملquantum chemistry study & evaluation of basis set effects on prediction of amino acids properties:
the potential energy surface of gaseous glycine determined years ago in the ab initio b3lyp/6-311++g** calculations is composed of thirteen stable conformers. we performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (i)]. thecalculations were carr...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0009233