期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1200 ()
By using density functional theory (DFT) calculations, we investigated pralines amino acid interaction with (8, 0) zigzag single-wall BC2N nanotubes (......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1200 ()
Brass (Cu-Zn) alloys are widely used as industrial materials. The structural and electronic properties of Cu-Zn clusters have been reported in theory ......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1203 ()
Density functional theory (DFT) has been applied to explore the general rules for structure design of azo compounds through energetic properties and s......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1202 ()
To uncover the fundamental chemistry of thermal unimolecular decomposition of 2-furfuryl alcohol, the quantum chemical calculations and reaction kinet......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1202 ()
Opto-tunability is acknowledged for P-nanoclusters via polymeric substituents through electronic, optical, and NLO responses change. Results show that......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1203 ()
The potential applications of ((n, 0), n = 4 8) zigzag AlN nanotubes (zAlNNTs), ((n, n), n = 4-6) armchair AlN nanotubes (aAlNNTs) and AlN nanosheets ......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1198 ()
This paper first uses density functional theory combined with the method of quantum chemistry calculations to obtain the electrostatic potential surfa......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1199 ()
The borane clusters exhibit diverse geometries related with their special multi-center bonding patterns in different B/H ratios, due to the electronic......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1200 ()
Hybridized local and charge-transfer excited state (HLCT) is an excited state formed by the re-interaction of the intrinsic locally-excited (LE) state......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1201 ()
Non-fullerene small acceptor molecules demonstrate promising photovoltaic properties supported the progress of organic solar cells (OSCs). In organic ......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1198 ()
In this work, we propose Ni-doped h-BN (Ni-BN) monolayer as a promising gas sensor for NOx (x = 1?2) detection based on first-principles theory, in or......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1200 ()
The pyrolysis of crosslinked epoxy resin has been studied using reactive molecular dynamics simulations. A crosslinked model composed of resin DGEBA a......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1203 ()
The main challenge of this work was focused on the detection of Methylphenidate (MPH) drug by using a type of MgO nanotubes sensor based on the densit......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1203 ()
Drug delivery properties of boron nitride (BN) nanomaterials as anticancer drug carriers were investigated based on density functional theory (DFT). T......
期刊： COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021; 1198 ()
By using a combination of density functional theory (DFT) and nonequilibrium Green?s function (NEGF) method, spin-resolved electronic transport behavi......
