Results 71 to 80 of about 297,991 (240)

Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory

Applied Sciences, 2020
First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy.
Alexander Landa, Per Söderlind, Amanda Wu   +2 more
doaj   +1 more source

A simplified density functional theory method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate

, 2013
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented.
Persson, Mats, Scivetti, Ivan
core   +2 more sources

Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses

, 2016
The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra.
Gordon, Elijah E., Köhler, Jürgen, Whangbo, Myung-Hwan, Xiang, Hongjun   +3 more
core   +1 more source

DFT calculations of atoms and molecules in Cartesian grids [PDF]

, 2016
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a variational DFT method for atoms and molecules \emph{completely} in a Cartesian grid.
Amlan K. Roy, Abhisek Ghosal
openaire   +3 more sources

CO₂@C₈₄: DFT Calculations of Structure and Energetics

Inorganics
Encapsulations of carbon dioxide into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+G* approach corrected for the basis set superposition error evaluated by the counterpoise method. The
Zdeněk Slanina, Filip Uhlík, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz   +4 more
doaj   +1 more source

Proton transfers in the Strecker reaction revealed by DFT calculations [PDF]

Beilstein Journal of Organic Chemistry, 2014
The Strecker reaction of acetaldehyde, NH3, and HCN to afford alanine was studied by DFT calculations for the first time, which involves two reaction stages. In the first reaction stage, the aminonitrile was formed. The rate-determining step is the deprotonation of the NH3+ group in MeCH(OH)-NH3+ to form 1-aminoethanol, which occurs with an activation ...
Guixiang Zeng, Wei Guan, Shigeyoshi Sakaki, Shinichi Yamabe   +3 more
openaire   +3 more sources

Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory

, 2011
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron Gaussian-type orbital ...
Abe, Abe, Altomare, Amsler, Appleqvist, Arias, Bakhshiev, Basu, Bauernschmitt, Bayliss, Bayliss, Bayliss, Ben-Shlomo, Bhaarathi Natarajan, Birge, Burchak, Burke, Calais, Cashion, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Castro, Ceperley, Chako, Chelikowsky, Christian Philouze, Cooley, Daniel, Daubechies, Daubechies, Davidson, Deslauriers, Dreuw, Feller, Fischer, Fischer, Fischer, Genovese, Genovese, Genovese, Genovese, Genovese, Goedecker, Goedecker, Gonze, Gopalakrishnan, Grabowski, Gross, Gross, Gross, Harder, Hilborn, Hilborn, Hilborn, Hirata, Hohenberg, Jamorski, Kohn, Kronik, Lippert, Liptay, Longuet-Higgins, Luigi Genovese, Mahan, Mann, Mark E. Casida, Marques, Marques, Maxim Y. Balakirev, McRae, Meyers, Mulliken, Murray, Neelov, Olga N. Burchak, Onida, Perdew, Runge, Schuchardt, te Velde, Thierry Deutsch, Ugi, van Leeuwen, Walnut, Weigang, Zare   +91 more
core   +1 more source

Partial Density of States Ligand Field Theory (PDOS-LFT): Recovering a LFT-Like Picture and Application to Photoproperties of Ruthenium(II) Polypyridine Complexes

, 2017
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes.
Amolo, George, Casida, Mark E., Kituyi, Lusweti, Magero, Denis, Makau, Nicholas   +4 more
core   +1 more source

Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction Methods

Molecules, 2017
The exact knowledge of hydrogen atomic positions of O–H···O hydrogen bonds in solution and in the solid state has been a major challenge in structural and physical organic chemistry.
Michael G. Siskos, M. Iqbal Choudhary, Ioannis P. Gerothanassis   +2 more
doaj   +1 more source

High performance of mixed halide perovskite solar cells: role of halogen atom and plasmonic nanoparticles on the ideal current density of cell

, 2017
To be able to increase the efficiency of perovskite solar cells which is one of the most substantial challenges ahead in photovoltaic industry, the structural and optical properties of perovskite CH3NH3PbI3-xBrx for values x=1-3 have been studied ...
Mohebpour, Mohammad Ali, Saffari, Mohaddeseh, Soleimani, Hamid Rahimpour, Tagani, Meysam Bagheri   +3 more
core   +1 more source