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Research article

First published 2020-11

Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations

Edoardo Aprà, Ashish Bhattarai, Eric Baxter [...]

Applied Spectroscopy

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Research article

First published 2023-9

Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics

Robert Schade, Tobias Kenter, Hossam Elgabarty [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2017-9

On Searching for a Stepwise Channel for the Mechanism of a 1,3-Dipolar Cycloaddition between a Thiocarbonyl S -Oxide and C 20 Fullerene using Born–Oppenheimer ab Initio QM/MM Molecular Dynamics

Ali Asghar Gouran, Sakineh Asghari

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2007-9

Melting transition in rotating sodium clusters

Andrés Aguado, José M. López

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2017-12

Multi-scale modeling of thermal conductivity of SiC-reinforced aluminum metal matrix composite

Xiangyang Dong, Yung C Shin

Journal of Composite Materials

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Research article

First published 2008-05

Teraflops Sustained Performance With Real World Applications

S.R. Tiyyagura, P. Adamidis, R. Rabenseifner [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2004-11

A mean-field approach for the determination of the polarizabilities for the water molecule in liquid state

A.V. Gubskaya, P.G. Kusalik

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-8

Dipole polarizability and second hyperpolarizability of difluoroacetylene: Basis set dependence and electron correlation effects

Miroslav Medveď, Benoît Champagne, Jozef Noga [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2023-1

The solvation of SOH group in hydrated HSO 4 − (H 2 O) n clusters

Huiyan Li

Journal of Chemical Research

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Research article

First published 2018-5

Analysis,design and synthesis of water-based magnetorheological fluid for CMMRF process

Prabhat Ranjan, R. Balasubramaniam, V. K. Jain

Journal of Micromanufacturing

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