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Robert J. Meier
Physicochemical properties of chemicals as referred to in this review include, for example, thermodynamic properties such as heat of formation, boiling point, toxicity of molecules and the fate of molecules whenever undergoing or accelerating (catalytic)...
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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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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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Fredrik Nilsson and Ferdi Aryasetiawan
Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretica...
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Hanen Souissi and Tahani A. Alrebdi
We have investigated, in a previous work, the transition dipole moments (TDM) of the 13 1S+ states of the (SrK)+ molecular ion by using the ab initio method based on the pseudo-potential approach. The radiative lifetimes for all vibrational levels of A a...
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Neeraj Tomar, Geeta Rani, Vijaypal Singh Dhaka, Praveen K. Surolia, Kalpit Gupta, Eugenio Vocaturo and Ester Zumpano
The exponentially growing energy requirements and, in turn, extensive depletion of non-restorable sources of energy are a major cause of concern. Restorable energy sources such as solar cells can be used as an alternative. However, their low efficiency i...
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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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Per Söderlind, Alexander Landa, Aurélien Perron, Emily E. Moore and Christine Wu
Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition...
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Leonid Burakovsky, Scott D. Ramsey and Roy S. Baty
Mixed oxides of uranium and plutonium (MOX) are currently considered as a reference fuel for the new generation of fast breeder reactors such as ASTRID. The key factor determining the performance and safety of a fuel such as MOX is its operational limits...
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