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Research article

First published 2014-5

A novel hybrid CPU–GPU generalized eigensolver for electronic structure calculations based on fine-grained memory aware tasks

Azzam Haidar, Stanimire Tomov, Jack Dongarra [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2001-7

Impact of electronic structure calculations on study of diffusion in metals

F. Willaime

Materials Science and Technology

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Review article

First published 2001-10

Electronic Structure Studies of Quinones and Semiquinones: Accurate Calculation of Spin Densities and Electron Paramagnetic Resonance Parameters

Patrick J. O'Malley

Antioxidants & Redox Signaling

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Research article

First published 2022-12-20

DFT calculations of plutonium-doped conical nanocarbons: Exploring structural and electronic features

Lina Majeed Haider Al-Haideri, Necla Cakmak, Khalid Hadi Mahdi Aal-Shabeeb [...]

Main Group Chemistry

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Research article

First published 2008-5

Calculation of valence electron structures and melting points in Ti–Al alloys with interstitial impurities

J. Z. Peng, X. Z. Yang, F. C. Zhou [...]

Materials Science and Technology

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Research article

First published 2014-8

Performance evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computer

Yukihiro Hasegawa, Jun-Ichi Iwata, Miwako Tsuji [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2021-8

Attenuated Total Reflection–Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations of the Electronic Structure of the Top Surface and Bulk of Polyethylenes with Different Crystallinities

Yusuke Morisawa, Erika Tanimura, Masahiro Ehara [...]

Applied Spectroscopy

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Research article

First published 1999-11

High-Performance Computational Chemistry: Hartree-Fock Electronic Structure Calculations on Massively Parallel Processors

Jeffrey L. Tilson, Mike Minkoff, Albert F. Wagner [...]

The International Journal of High Performance Computing Applications

Free access

Research article

First published 2019-11

The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural,electronic,and non-linear optic and spectroscopic properties

Goncagül Serdaroğlu, Nesimi Uludağ

Journal of Chemical Research

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Research article

First published 1992-1

Practical Calculations of Electro-Dynamic Stresses on Bus Structures During Short Circuits with Particular Reference to Delta Steel Mill Comp

Emad S. Ibrahim

International Journal of Electrical Engineering & Education

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