Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations

2018 ◽  
Vol 39 (14) ◽  
pp. 853-861 ◽  
Author(s):  
Łukasz Szeleszczuk ◽  
Dariusz Maciej Pisklak ◽  
Monika Zielińska-Pisklak
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Nmr Parameters ◽  
Periodic Dft Calculations ◽  
Periodic Dft

scholarly journals Unraveling reaction networks behind the catalytic oxidation of methane with H2O2 over a mixed-metal MIL-53(Al,Fe) MOF catalyst

2018 ◽  
Vol 9 (33) ◽  
pp. 6765-6773 ◽  
Author(s):  
Ágnes Szécsényi ◽  
Guanna Li ◽  
Jorge Gascon ◽  
Evgeny A. Pidko
Keyword(s):  
Dft Calculations ◽  
Catalytic Oxidation ◽  
Metal Organic Framework ◽  
Reaction Networks ◽  
Reaction Paths ◽  
Mixed Metal ◽  
Oxidation Of Methane ◽  
Metal Organic ◽  
Periodic Dft Calculations ◽  
Periodic Dft

Reaction paths underlying the catalytic oxidation of methane with H2O2 over an Fe containing MIL-53(Al) metal–organic framework were studied by periodic DFT calculations.

Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations

2020 ◽  
Vol 22 (27) ◽  
pp. 15549-15558 ◽  
Author(s):  
Mahdi Ghadiri ◽  
Mohammad Ghashghaee ◽  
Mehdi Ghambarian
Keyword(s):  
Hydrogen Sulfide ◽  
Dft Calculations ◽  
Work Function ◽  
Electrical Conductance ◽  
Black Phosphorus ◽  
Mn Doping ◽  
Black Phosphorene ◽  
Periodic Dft Calculations ◽  
Mn Doped ◽  
Periodic Dft

A drastic improvement in both the electrical conductance and work function sensitivities of black phosphorus monolayer to H2S through Mn doping is reported. The operation of the modified nanosensor is more promising than for the pristine material.

Adsorption and hydrogenation mechanism of crotonaldehyde on a Pd(111) surface by periodic DFT calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (51) ◽  
pp. 27003-27012 ◽  
Author(s):  
Wei Shi ◽  
Lianyang Zhang ◽  
Zheming Ni ◽  
Xuechun Xiao ◽  
Shengjie Xia
Keyword(s):  
Dft Calculations ◽  
Partial Hydrogenation ◽  
Primary Mechanism ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The parallel adsorption of crotonaldehyde to the Pd(111) surface at the fcc–hcp site through the CC and CO is the most stable. The full hydrogenation mechanism follows the steps O → C2 → C3 → C1 to generate the product of n-butane. For the partial hydrogenation, the 1,4-addition is identified as a primary mechanism.

Reexamination of formic acid decomposition on the Pt(111) surface both in the absence and in the presence of water, from periodic DFT calculations

2015 ◽  
Vol 5 (6) ◽  
pp. 3322-3332 ◽  
Author(s):  
Yuanyuan Qi ◽  
Jingjing Li ◽  
Dongju Zhang ◽  
Chengbu Liu
Keyword(s):  
Dft Calculations ◽  
Formic Acid ◽  
Co Poisoning ◽  
Acid Decomposition ◽  
Formic Acid Decomposition ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The calculated results in literatures for the decomposition of formic acid on Pt(111) into CO cannot rationalize the well-known easy CO poisoning of Pt-based catalysts.

The prediction of far-infrared spectra for planetary nitrile ices using periodic density functional theory with comparison to thin film experiments

2018 ◽  
Vol 20 (36) ◽  
pp. 23593-23605 ◽  
Author(s):  
C. Ennis ◽  
R. Auchettl ◽  
D. R. T. Appadoo ◽  
E. G. Robertson
Keyword(s):  
Thin Film ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Far Infrared ◽  
High Accuracy ◽  
Functional Theory ◽  
Periodic Dft Calculations ◽  
Far Infrared Spectra ◽  
Periodic Dft

The application of high accuracy periodic DFT calculations to replicate laboratory thin film spectra allowing the assignment of vibrational far-infrared modes in nitrile-bearing planetary ices.

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