The vibrational problem solution in natural coordinates with the application ofabinitiomethods and the functional density theory (DFT-methods)

2015 ◽  
Author(s):  
Anna V. Novoselova ◽  
Mariya L. Chernavina ◽  
Kirill V. Berezin ◽  
Valentin I. Berezin
Keyword(s):  
Problem Solution ◽  
Natural Coordinates ◽  
Dft Methods ◽  
Functional Density ◽  
Functional Density Theory ◽  
Vibrational Problem

scholarly journals Heats of Formation for Iodine Compounds: A DFT Study

2020 ◽  
Author(s):  
Maria Andreizi Monteiro de Andrade ◽  
Iran da Luz Sousa ◽  
Régis Casimiro Leal
Keyword(s):  
Experimental Data ◽  
Dft Study ◽  
Heats Of Formation ◽  
Basis Sets ◽  
Functional Density ◽  
Functional Density Theory ◽  
Iodine Compounds

The heat formation of 33 molecules for the iodine compounds were performed using the functional density theory (DFT) (B3LYP, M06-2X and WB97XD), and the basis sets (6-311G (d, p) and cc-pVQZ + d). The best agreement with experimental data was achieved by using B3LYP/cc-pVQZ+d, WB97XD/6-311G (d,p) and MP2/6-311G (d,p).

In Search of Somatic Precursors of Spontaneous Insight

2018 ◽  
Vol 32 (3) ◽  
pp. 97-105 ◽  
Author(s):  
Wangbing Shen ◽  
Yuan Yuan ◽  
Chaoying Tang ◽  
Chunhua Shi ◽  
Chang Liu ◽  
...  
Keyword(s):  
Problem Solving ◽  
Direct Evidence ◽  
Electrodermal Activity ◽  
Cardiovascular Responses ◽  
Solution Time ◽  
Problem Solution ◽  
Insight Problem ◽  
Creative Insight ◽  
Insight Problem Solving ◽  
Analytic Problem

Abstract. A considerable number of behavioral and neuroscientific studies on insight problem solving have revealed behavioral and neural correlates of the dynamic insight process; however, somatic correlates, particularly somatic precursors of creative insight, remain undetermined. To characterize the somatic precursor of spontaneous insight, 22 healthy volunteers were recruited to solve the compound remote associate (CRA) task in which a problem can be solved by either an insight or an analytic strategy. The participants’ peripheral nervous activities, particularly electrodermal and cardiovascular responses, were continuously monitored and separately measured. The results revealed a greater skin conductance magnitude for insight trials than for non-insight trials in the 4-s time span prior to problem solutions and two marginally significant correlations between pre-solution heart rate variability (HRV) and the solution time of insight trials. Our findings provide the first direct evidence that spontaneous insight in problem solving is a somatically peculiar process that is distinct from the stepwise process of analytic problem solving and can be represented by a special somatic precursor, which is a stronger pre-solution electrodermal activity and a correlation between problem solution time and certain HRV indicators such as the root mean square successive difference (RMSSD).

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