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Theoretical and Computational Chemistry

Working Paper

Powder-Diffraction-Based Structural Comparison for Crystal Structure Prediction without Prior Indexing

Alberto Otero de la Roza

Version 2 posted 11 July 2024

281

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Materials Chemistry

Working Paper

Thermodynamics of Solids Including Anharmonicity Through Quasiparticle Theory

Ernesto Blancas, Álvaro Lobato, Fernando Izquierdo Ruiz, Antonio M. Márquez, J. Manuel Recio, Pinku Nath, José J. Plata, Alberto Otero de la Roza

Version 3 posted 09 October 2024

269

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Theoretical and Computational Chemistry

Working Paper

Fast and accurate quantum mechanical modeling of large molecular systems using small basis set Hartree–Fock methods corrected with atom-centered potentials

Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A. DiLabio

Version 1 posted 22 February 2022

495

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Theoretical and Computational Chemistry

Working Paper

Small basis set density-functional theory methods corrected with atom-centered potentials

Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A. DiLabio

Version 1 posted 21 February 2022

571

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Physical Chemistry

Working Paper

Accurate and Efficient Polymorph Energy Ranking with XDM-corrected hybrid DFT

Alastair Price, R. Alex Mayo, Alberto Otero de la Roza, Erin Johnson

Version 1 posted 20 October 2022

258

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Physical Chemistry

Working Paper

XDM-Corrected Hybrid DFT with Numerical Atomic Orbitals Predicts Molecular Crystal Lattice Energies with Unprecedented Accuracy

Alastair Price, Alberto Otero-de-la-Roza, Erin Johnson

Version 2 posted 01 November 2022

248

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Organic Chemistry

Working Paper

BH9, a New Comprehensive Benchmark Dataset for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino DiLabio

Version 1 posted 14 July 2021

417

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Physical Chemistry

Working Paper

Metavalent multicenter bonding in pnictogens and chalcogens: nature and mechanism of formation

Hussien H. Osman, Alberto Otero-de-la-Roza, Placida Rodríguez-Hernández, Alfonso Muñoz, Francisco Javier Manjón

Version 2 posted 01 December 2023

582

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4

Citations

Physical Chemistry

Working Paper

Metastability and polymorphism in dihydroxybenzenes – implications for thermal energy storage

Tomas Northam de la Fuente, Mattia Gaboardi, Kalith Ismail, Valerio Di Lisio, Daniele Cangialosi, Alberto Otero-de-la-Roza, Pedro Coto, Felix Fernandez-Alonso

Version 1 posted 16 October 2023

193

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Refine Search

9 results in Alberto Otero de la Roza in Authors: Alberto Otero de la Roza

Powder-Diffraction-Based Structural Comparison for Crystal Structure Prediction without Prior Indexing

Thermodynamics of Solids Including Anharmonicity Through Quasiparticle Theory

Fast and accurate quantum mechanical modeling of large molecular systems using small basis set Hartree–Fock methods corrected with atom-centered potentials

Small basis set density-functional theory methods corrected with atom-centered potentials

Accurate and Efficient Polymorph Energy Ranking with XDM-corrected hybrid DFT

XDM-Corrected Hybrid DFT with Numerical Atomic Orbitals Predicts Molecular Crystal Lattice Energies with Unprecedented Accuracy

BH9, a New Comprehensive Benchmark Dataset for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

Metavalent multicenter bonding in pnictogens and chalcogens: nature and mechanism of formation

Metastability and polymorphism in dihydroxybenzenes – implications for thermal energy storage

9 results in Authors: Alberto Otero de la Roza