Julen Larrucea

Julen Larrucea
Fraunhofer IFAM · IT

PhD

About

13
Publications
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240
Citations

Publications

Publications (13)
Article
Full-text available
Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from t...
Article
We perform a study of the bulk and surface properties of FeOx(OH)(y) phases in contact with water by means of electronic structure calculations based on Density Functional Theory (DFT), and develop a classical potential to study FeOx(OH)(y)/water interfaces in combination with standard biomolecular force fields. We identify the optimal position of...
Article
We present an atomistic study carried out using density functional calculations including structural relaxations and Car–Parrinello Molecular Dynamics (CPMD) simulations, aiming to investigate the structures of phenylalanine-copper (II) ([Phe-Cu]2+) complexes and their micro-solvation processes. The structures of the [Phe-Cu]2+ complex with up to f...
Article
The study combines DFT calculations and CPMD simulations to investigate the structures of phenylalanine-copper (II) ([Phe-Cu]2+) complexes and the micro-solvation processes. ....It is found that the phenylalanine moiety appears to be in the neutral form in isolated and mono-hydrated complexes, but in the zwitterionic form in other hydrated complexe...
Article
The class of 2,5 disubstituted-1,3,4-oxadiazoles containing a biphenyl unit on one side is intensively used as electron transport materials to enhance the performance of organic light emitting diodes (OLEDs). In contrast to the ongoing research on these materials insights in their structure-property relationships are still incomplete. To overcome t...
Article
Full-text available
Early stages of nucleus-driven crystallization of the prototype phase change material Ge2Sb2Te5 have been studied by density functional/molecular dynamics simulations for amorphous samples (460 and 648 atoms) at 500, 600, and 700 K. All systems assumed a fixed cubic seed of 58 atoms and 6 vacancies. Crystallization occurs within 600 ps for the 460-...
Article
Cation–π interactions are known to be one of the strongest noncovalent forces in the gas phase, but they rarely occur in a fully solvated environment. The present work used two different ab initio molecular dynamics-based approaches to describe the correlation between the strength of the cation–π interactions and the number of water molecules surro...
Article
The solution of the Al3+ cation has been simulated for coordination numbers 4, 5 and 6 in order to test their stability. The trajectories confirm the stability of the four- and six-coordinated Al3+ structures and Helmholtz's free energy estimations show the dehydration energy to decrease along with the coordination number. The five-coordinated stru...
Article
Full-text available
The as-deposited (AD) amorphous structure of the prototype phase change material Ge2Sb2Te5 (GST-225) has been studied by density functional calculations for a 648-atom sample generated by computer-aided deposition at 300 K. The AD sample differs from a melt-quenched (MQ) sample in essential ways: (1) Ge atoms are predominantly tetrahedrally coordin...
Article
The systematic microhydration of Al(3+)-aromatic amino acid complexes is studied by both B3LYP/G03 and PBE/CPMD methods, considering the different binding sites available. The binding affinity of water molecules together with the structural and thermochemical changes triggered by the solvation of the metal are discussed, which are found to be domin...
Article
Full-text available
Atomistic simulations on phase-change materials have focused on melt-quenched (MQ) samples, and both system size and quench time have posed challenges. We present here results of massively-parallel density functional (DF) simulations of the as-deposited (AD) amorphous structure of the prototype phase change material Ge 2 Sb 2 Te 5 . We have studied...
Article
The systematic microhydration of Al 3+-aromatic amino acid complexes is studied by both B3LYP/G03 and PBE/CPMD methods, considering the different binding sites available. The binding affinity of water molecules together with the structural and thermochemical changes triggered by the solvation of the metal are discussed, which are found to be domina...
Article
We have studied a mixture of HF and HCl molecules in water using Car-Parrinello ab initio molecular dynamics (CPMD). We have done simulations with 1 HF and 3 HCl molecules, 3 HF and 4 HCl, 6 HF and 8 HCl (6/8 simulation), and 14 HF molecules. All simulations consist of 32 molecules, and they were 10-96 ps long. The HF dissociation probability was a...