Anjali, Bai Amutha Suresh, Cherumuttathu H
Published in
Journal of computational chemistry
The influence of mono- and multiple substituent effect on the reduction potential (E0 ) of 1,3,6-triphenyl fulvenes is investigated using B3LYP-SMD/6-311+G(d,p) level density functional theory. The molecular electrostatic potential (MESP) minimum at the fulvene π-system (Vmin ) and the change in MESP at any of the fulvene carbon atoms (ΔVC ) for bo...
Geng, Cuihuan Zhu, Rongxiu Li, Mingxia Lu, Tongxiang Wheeler, Steven E Liu, Chengbu
Published in
Chemistry (Weinheim an der Bergstrasse, Germany)
The pairing of transition metal catalysis with the reagent Selectfluor (F-TEDA-BF4) has attracted considerable attention due to its utility in myriad C-C and C-heteroatom bond-forming reactions. However, little mechanistic information is available for Selectfluor-mediated transition metal-catalyzed reactions and controversy surrounds the precise ro...
ting-ting), tt wang (wang wen-long), (li zhang-hui), zh chen (chen ling), l miao (miao
The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN method has been applied in the corre...
jing), j wang (wang ying), y liu (liu you-cheng), (li
The configurations, stability, and electronic structure of AuSin (n = 1-16) clusters have been investigated within the framework of the density functional theory at the B3PW91/LanL2DZ and PW91/DNP levels. The results show that the Au atom begins to occupy the interior site for cages as small as Si-11 and for Si-12 the Au atom completely falls into ...
Xu, Q Zhang, XW Fan, WJ Li, SS Xia, JB
Using the density function theory within the generalized gradient approximation, the band structures of wurtzite ZnO, BeO and MgO have been calculated. The effective-mass parameters are fitted using the calculated eigenvalues. The Dresselhaus spin-orbit effect appears in the k[1 00] direction, and is zero in the high symmetry direction k[00 1]. The...
xiang, hj wei, sh jlf, da silva jb, li natl, hj co xiang
The alloy formation enthalpy and band structure of InGaN nanowires were studied by a combined approach of the valence-force field model, Monte Carlo simulation, and density-functional theory (DFT). For both random and ground-state structures of the coherent InGaN alloy, the nanowire configuration was found to be more favorable for the strain relaxa...
shi, lj zhu, lf zhao, yh liu, bg chinese, lj r shi
High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving the high-temperature ferromagnetism in good samples. Motivated by these experimental advances, we use a full-pot...
Delchev, V. B. Mikosch, H.
Published in
Journal of Structural Chemistry
Calculations of the open-shell van der Waals complex Cu(H2O)+ were carried out at 15 theoretical levels basing on the DFT theory in its variants B3LYP and BLYP. Five types of basis function were used (3-21G*, 3-21G**, 6-31G(d,p), 6-311G(d,p) and CEP-4G) each combined with one (+) or two (++) diffuse functions. The aim of the research was to find ou...
Tappura, Kirsi Cramariuc, Oana Toivonen, Teemu Hukka, Terttu Rantala, Tapio
A doubly linked porphyrin–fullerene dyad is studied by molecular dynamics (MD) simulations in polar and non-polar solvent, as well as in vacuum. Two conformations representing the most probable vacuum structures are optimised with semi-empirical and density functional methods (DFT) and the structural differences are assessed. The distances between ...
ping), p cui (cui xin-qi), (li jiushu), js shao (shao yijing), yj yan (yan
By viewing the non-equilibrium transport setup as a quantum open system, we propose a reduced-density-matrix based quantum transport formalism. At the level of self-consistent Born approximation, it can precisely account for the correlation between tunneling and the system internal many-body interaction, leading to certain novel behavior such as th...
