Arismendi-Arrieta DJ - Search Results

1

H2O2(s) and H2O2·2H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis.

Arismendi-Arrieta DJ, Sen A, Eriksson A, Broqvist P, Kullgren J, Hermansson K. Arismendi-Arrieta DJ, et al. J Chem Phys. 2023 Nov 21;159(19):194701. doi: 10.1063/5.0145203. J Chem Phys. 2023. PMID: 37966002

2

A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters.

Rodríguez-Segundo R, Arismendi-Arrieta DJ, Prosmiti R. Rodríguez-Segundo R, et al. Among authors: arismendi arrieta dj. Molecules. 2022 Mar 2;27(5):1654. doi: 10.3390/molecules27051654. Molecules. 2022. PMID: 35268757 Free PMC article.

3

Exploring CO₂ @sI Clathrate Hydrates as CO₂ Storage Agents by Computational Density Functional Approaches.

Cabrera-Ramírez A, Arismendi-Arrieta DJ, Valdés Á, Prosmiti R. Cabrera-Ramírez A, et al. Among authors: arismendi arrieta dj. Chemphyschem. 2021 Feb 16;22(4):359-369. doi: 10.1002/cphc.202001035. Epub 2021 Jan 22. Chemphyschem. 2021. PMID: 33368985

4

Structural Stability of the CO₂ @sI Hydrate: a Bottom-Up Quantum Chemistry Approach on the Guest-Cage and Inter-Cage Interactions.

Cabrera-Ramírez A, Arismendi-Arrieta DJ, Valdés Á, Prosmiti R. Cabrera-Ramírez A, et al. Among authors: arismendi arrieta dj. Chemphyschem. 2020 Dec 2;21(23):2618-2628. doi: 10.1002/cphc.202000753. Epub 2020 Nov 3. Chemphyschem. 2020. PMID: 33001534

5

Computational investigations of the thermodynamic properties of size-selected water and Ar-water clusters: high-pressure transitions.

Vítek A, Arismendi-Arrieta DJ, Rodríguez-Cantano R, Prosmiti R, Villarreal P, Kalus R, Delgado-Barrio G. Vítek A, et al. Phys Chem Chem Phys. 2015 Apr 14;17(14):8792-801. doi: 10.1039/c4cp04862h. Epub 2015 Mar 6. Phys Chem Chem Phys. 2015. PMID: 25745673

6

He Inclusion in Ice-like and Clathrate-like Frameworks: A Benchmark Quantum Chemistry Study of Guest-Host Interactions.

Yanes-Rodríguez R, Arismendi-Arrieta DJ, Prosmiti R. Yanes-Rodríguez R, et al. Among authors: arismendi arrieta dj. J Chem Inf Model. 2020 Jun 22;60(6):3043-3056. doi: 10.1021/acs.jcim.0c00349. Epub 2020 Jun 15. J Chem Inf Model. 2020. PMID: 32469514

7

i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions.

Arismendi-Arrieta DJ, Riera M, Bajaj P, Prosmiti R, Paesani F. Arismendi-Arrieta DJ, et al. J Phys Chem B. 2016 Mar 3;120(8):1822-32. doi: 10.1021/acs.jpcb.5b09562. Epub 2015 Nov 24. J Phys Chem B. 2016. PMID: 26560189

8

Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design.

Karandashev K, Weinreich J, Heinen S, Arismendi Arrieta DJ, von Rudorff GF, Hermansson K, von Lilienfeld OA. Karandashev K, et al. Among authors: arismendi arrieta dj. J Chem Theory Comput. 2023 Dec 12;19(23):8861-8870. doi: 10.1021/acs.jctc.3c00822. Epub 2023 Nov 27. J Chem Theory Comput. 2023. PMID: 38009856 Free PMC article.

9

Finite Systems under Pressure: Assessing Volume Definition Models from Parallel-Tempering Monte Carlo Simulations.

Vítek A, Arismendi-Arrieta DJ, Šarmanová M, Kalus R, Prosmiti R. Vítek A, et al. Among authors: arismendi arrieta dj. J Phys Chem A. 2020 May 21;124(20):4036-4047. doi: 10.1021/acs.jpca.0c00881. Epub 2020 May 8. J Phys Chem A. 2020. PMID: 32370498

10

Deformability and solvent penetration in soft nanoparticles at liquid-liquid interfaces.

Arismendi-Arrieta DJ, Moreno AJ. Arismendi-Arrieta DJ, et al. J Colloid Interface Sci. 2020 Jun 15;570:212-222. doi: 10.1016/j.jcis.2020.02.102. Epub 2020 Feb 27. J Colloid Interface Sci. 2020. PMID: 32151831

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