Results 241 to 250 of about 952,884 (290)

Hydrostatic pressure-induced transformations and multifunctional properties of Francium-based halide perovskite FrCaCl₃: Insights from first-principles calculations. [PDF]

Heliyon
Ahmed MI, Biswas A, Asif TI, Saiduzzaman M, Islam M.   +4 more
europepmc   +1 more source

Probing Phase Formation and Structural Transformations in Sodium Extraction and Insertion of NaFe_1-yMn_yPO₄ through First-Principles Calculations. [PDF]

Inorg Chem
Ismail M, Lakuntza O, Carrasco J, Saurel D, Casas-Cabanas M, Reynaud M, Saracibar A.   +6 more
europepmc   +1 more source

Accelerated First-Principles Calculations Based on Machine Learning for Interfacial Modification Element Screening of SiCp/Al Composites. [PDF]

Materials (Basel)
Du X, Qu N, Zhang X, Chen J, Cui P, Huang J, Liu Y, Zhu J.   +7 more
europepmc   +1 more source

The Effect of Nb Doping on the Properties of Ti-Al Intermetallic Compounds Using First-Principles Calculations. [PDF]

Materials (Basel)
Wang K, Xiang H, Xu L, Feng A, Qu S, Wang H, Chen D.   +6 more
europepmc   +1 more source

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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
openaire   +2 more sources

First-principles calculations of hyperfine parameters

Physical Review B, 1993
Hyperfine parameters obtained from experimental techniques such as electron paramagnetic resonance contain a wealth of information about defects in semiconductors. Detailed structural information can only be extracted, however, if accurate calculations are available with which the experimental quantities can be compared.
, Van de Walle CG, , Blöchl
openaire   +2 more sources

First Principles NMR Calculations by Fragmentation

The Journal of Physical Chemistry A, 2007
The nuclear magnetic shielding tensor is a molecular property that can be computed from first principles. In this work we show that by utilizing the fragmentation approach, one is able to accurately compute this property for a large class of molecules.
Lee, A.M., Bettens, R.P.A.
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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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Interatomic Potentials From First-Principles Calculations

MRS Proceedings, 1992
ABSTRACTWe propose a new scheme to extract “optimal” interatomic potentials starting from a large number of atomic configurations (and their forces) obtained from first-principles calculations. The method appears to be able to overcome the difficulties encountered by traditional fitting approaches when using rich and complex analytical forms, and ...
ERCOLESSI, Furio, ADAMS J. B.
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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
openaire   +1 more source