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Ahyssa R. Cruz and Walter C. Ermler
A code MolecGeom, based on algorithms for stepwise distortions of bond lengths, bond angles and dihedral angles of polyatomic molecules, is presented. Potential energy surfaces (PESs) are curated in terms of the energy for each molecular geometry. PESs b...
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Suleiman Nafiu, Vitus Atanga Apalangya, Abu Yaya and Edward Benjamin Sabi
The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study,...
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Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov and Ismaila Dabo
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, dens...
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Mi-An Xue, Xiaoli Yuan, Cheng Zhong and Peng Wan
Co2Zr and Co2Ti are both cubic crystals with a Cu2Mg-type structure. The elastic, thermodynamic and electronic properties of the intermetallic compounds Co2Zr and Co2Ti are investigated by using ab initio plane-wave pseudopotential density functional the...
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Torsten E. M. Staab, Paola Folegati, Iris Wolfertz and Martti J. Puska
We present first principle calculations on formation and binding energies for Cu and Zn as solute atoms forming small clusters up to nine atoms in Al-Cu and Al-Zn alloys. We employ a density-functional approach implemented using projector-augmented waves...
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Bella L. Grigorenko,Vladimir A. Mironov,Igor V. Polyakov,Alexander V. Nemukhin
Pág. 62 - 66
Quantum chemistry methods are applied to obtain numerical solutions of the Schr¨odinger equation for molecular systems. Calculations of transitions between electronic states of large molecules present one of the greatest challenges in this field which re...
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Maria G. Khrenova,Dmitry P. Kapusta,Ilya V. Babchuk,Yulia I. Meteleshko
Pág. 70 - 73
The progress of supercomputer technologies initiated the development of methods of computational chemistry and their applications, particularly molecular dynamic simulations with ab initio potentials. These new methods allow to solve important problems o...
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Ali Darwiche, Marcus Fehse, Abdelfattah Mahmoud, Camille La Fontaine, Bernard Fraisse, Raphael P. Hermann, Marie-Liesse Doublet, Laure Monconduit, Moulay T. Sougrati, Mouna Ben Yahia and Lorenzo Stievano
In this study, we want to highlight the assets and restrictions of X-ray absorption spectroscopy (XAS) and Mössbauer spectroscopy for investigating the mechanism of the electrochemical reaction of antimony electrode materials vs. Na. For this, op...
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Sara Ghezali,Amina Mahdad-Benzerdjeb
Pág. 141 - 152
The aim of this work is to explore the adsorption process of an organic pollutant the 2,4,6-trichlorophenol on the clay mineral (kaolinite) surface in order to identify the sites of adsorption as well as conformations corresponding to the lowest energies...
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Phillip Dumitraschkewitz, Helmut Clemens, Svea Mayer and David Holec
Microstructure and mechanical properties are key parameters influencing the performance of structural multi-phase alloys such as those based on intermetallic TiAl compounds. There, the main constituent, a ? -TiAl phase, is derived from a face-center...
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