Results 251 to 260 of about 1,130,237 (294)

First principles calculations for defects in U

Journal of Physics: Condensed Matter, 2010
Uranium (U) exhibits a high temperature body-centered cubic (bcc) allotrope that is often stabilized by alloying with transition metals such as Zr, Mo, and Nb for technological applications. One such application involves U-Zr as nuclear fuel, where radiation damage and diffusion (processes heavily dependent on point defects) are of vital importance ...
B, Beeler, B, Good, S, Rashkeev, C, Deo, M, Baskes, M, Okuniewski   +5 more
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First-Principle Calculations of Large Fullerenes

Journal of Chemical Theory and Computation, 2008
State of-the-art density functional theory calculations have been performed for the large fullerenes C180, C240, C320, and C540 using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. For the calculations all-electron basis sets were employed.
Patrizia, Calaminici, Gerald, Geudtner, Andreas M, Köster   +2 more
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First-Principles Calculation of Stress

Physical Review Letters, 1983
A generalization of the virial theorem is presented for all components of the average stress tensor of arbitrary systems of interacting particles. Explicit expressions are given for local-density-functional calculations and the method is tested by ab initio pseudopotential calculations on silicon.
O. H. Nielsen, Richard M. Martin
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Ammonia Synthesis from First-Principles Calculations

Science, 2005
The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel.
K, Honkala, A, Hellman, I N, Remediakis, A, Logadottir, A, Carlsson, S, Dahl, C H, Christensen, J K, Nørskov   +7 more
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First principles calculations of T in superconductors

Physica B+C, 1982
We discuss the present status of first principles calculations of Tc. Emphasis is given to those parts of the theory which have not yet found a satisfactory solution.
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HfNi and its hydrides – First principles calculations

International Journal of Hydrogen Energy, 2010
Abstract Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used.
Ćirić, Katarina D., Koteski, Vasil J., Stojić, Dragica Lj., Radaković, Jana, Ivanovski, Valentin N.   +4 more
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First-Principles Calculation of Self-Diffusion Coefficients

Physical Review Letters, 2008
We demonstrate a first-principles method to compute all factors entering the vacancy-mediated self-diffusion coefficient. Using density functional theory calculations of fcc Al as an illustrative case, we determine the energetic and entropic contributions to vacancy formation and atomic migration.
M, Mantina, Y, Wang, R, Arroyave, L Q, Chen, Z K, Liu, C, Wolverton   +5 more
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First Principles Calculations of Paramagnetic NMR Shifts

ChemInform, 2005
AbstractFor Abstract see ChemInform Abstract in Full Text.
Moon, Seongho, Patchkovskii, Serguei
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First-principles calculation of positron lifetimes in solids

Physical Review B, 1991
We present a first-principles approach for calculating the positron lifetime in metals. Convenient expressions are provided for the electron-positron correlation function and the enhancement factor. Calculations on a wide range of elemental metals and some monovacancies are found to be in excellent agreement with experiment. The approximations inherent
, Sterne, , Kaiser
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Characterization of Molybdenum Dithiocarbamates by First-Principles Calculations

The Journal of Physical Chemistry A, 2019
Molybdenum dithiocarbamate (MoDTC) is a well-known lubricant additive, which, in tribological conditions, is capable of forming layers of MoS2 with excellent friction reduction properties. Despite being widely employed in commercial engine oils, a comprehensive theoretical description of the properties of MoDTC is still lacking. In this work, we employ
Peeters S., Restuccia P., Loehle S., Thiebaut B., Righi M. C.   +4 more
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