Search Results - "de la Roza, Alberto Otero"

Predicting the Relative Solubilities of Racemic and Enantiopure Crystals by Density-Functional Theory by Otero-de-la-Roza, Alberto, Cao, Blessing Huynh, Price, Ivy K., Hein, Jason E., Johnson, Erin R.

“…Isolation of chiral molecules as pure enantiomers remains a fundamental challenge in chemical research. Enantioselective enrichment through preferential…”
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Interpretation of molecular device transport calculations by Gibbs, Josh, Otero de la Roza, Alberto, Bergren, Adam Johan, DiLabio, Gino A

“…The field of molecular electronics will benefit from rational design approaches based on a complete understanding of the electronic structure of molecule-based…”
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Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure by Vazirisereshk, Mohammad R, Ye, Han, Ye, Zhijiang, Otero-de-la-Roza, Alberto, Zhao, Meng-Qiang, Gao, Zhaoli, Johnson, A. T. Charlie, Johnson, Erin R, Carpick, Robert W, Martini, Ashlie

“…Ultralow friction can be achieved with 2D materials, particularly graphene and MoS2. The nanotribological properties of these different 2D materials have been…”
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Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies by DiLabio, Gino A, Johnson, Erin R, Otero-de-la-Roza, Alberto

“…The approximate CCSD(T)/CBS binding energies for the set of 23 hydrogen-bonded dimers (HB23) of the S66 set reported by Řezáč et al. (J. Chem. Theory Comput…”
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Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality by Yang, Ying, Rice, Beth, Shi, Xingyuan, Brandt, Jochen R, Correa da Costa, Rosenildo, Hedley, Gordon J, Smilgies, Detlef-M, Frost, Jarvist M, Samuel, Ifor. D. W, Otero-de-la-Roza, Alberto, Johnson, Erin R, Jelfs, Kim E, Nelson, Jenny, Campbell, Alasdair J, Fuchter, Matthew J

“…Chiral molecules exist as pairs of nonsuperimposable mirror images; a fundamental symmetry property vastly underexplored in organic electronic devices. Here,…”
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PEPCONF, a diverse data set of peptide conformational energies by Prasad, Viki Kumar, Otero-de-la-Roza, Alberto, DiLabio, Gino A.

“…We present an extensive and diverse database of peptide conformational energies. Our database contains five different classes of model geometries: dipeptides,…”
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Bridging the gap between high-level quantum chemical methods and deep learning models by Prasad, Viki Kumar, Otero-de-la-Roza, Alberto, DiLabio, Gino A

“…Abstract Supervised deep learning (DL) models are becoming ubiquitous in computational chemistry because they can efficiently learn complex input-output…”
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BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds by Prasad, Viki Kumar, Khalilian, M. Hossein, Otero-de-la-Roza, Alberto, DiLabio, Gino A.

“…We present an extensive and diverse dataset of bond separation energies associated with the homolytic cleavage of covalently bonded molecules (A-B) into their…”
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High-Pressure Experimental and DFT Structural Studies of Aurichalcite Mineral by David Santamaría-Pérez, Raquel Chuliá-Jordán, Alberto Otero-de-la-Roza, Robert Oliva, Catalin Popescu

“…We report on high-pressure angle-dispersive synchrotron X-ray diffraction data of a natural Zn3.78(2)Cu1.22(2)(CO3)2(OH)6 aurichalcite mineral up to 7.6 GPa…”
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Predicting the Relative Solubilities of Racemic and Enantiopure Crystals by Density-Functional Theory by Otero-de-la-Roza, Alberto, Cao, Blessing Huynh, Price, Ivy K., Hein, Jason E., Johnson, Erin R.

“…Isolation of chiral molecules as pure enantiomers remains a fundamental challenge in chemical research. Enantioselective enrichment through preferential…”
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Effects of the CO₂ Guest Molecule on the sI Clathrate Hydrate Structure by Izquierdo-Ruiz, Fernando, Otero-de-la-Roza, Alberto, Contreras-García, Julia, Prieto-Ballesteros, Olga, Recio, Jose Manuel

“…This paper analyzes the structural, energetic and mechanical properties of carbon dioxide hydrate clathrates calculated using finite cluster and periodic ab…”
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Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics by Isborn, Christine M, Tang, Chun, Martini, Ashlie, Johnson, Erin R, Otero-de-la-Roza, Alberto, Tung, Vincent C

“…Nanocarbon-based photovoltaics offer a promising new architecture for the next generation of solar cells. We demonstrate that a key factor determining the…”
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Compressibility and Phase Stability of Iron-Rich Ankerite by Raquel Chuliá-Jordán, David Santamaria-Perez, Javier Ruiz-Fuertes, Alberto Otero-de-la-Roza, Catalin Popescu

“…The structure of the naturally occurring, iron-rich mineral Ca1.08(6)Mg0.24(2)Fe0.64(4)Mn0.04(1)(CO3)2 ankerite was studied in a joint experimental and…”
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Pressure-induced spin transition and site-selective metallization in CoCl2 by Barreda-Argüeso, Jose A., Nataf, Lucie, Aguado, Fernando, Hernández, Ignacio, González, Jesús, Otero-de-la-Roza, Alberto, Luaña, Víctor, Jia, Yating, Jin, Changqing, Kim, Bongjae, Kim, Kyoo, Min, Byung I., Heribert, Wilhem, Jephcoat, Andrew P., Rodríguez, Fernando

“…The interplay between spin states and metallization in compressed CoCl 2 is investigated by combining diffraction, resistivity and spectroscopy techniques…”
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Raman modes and Grüneisen parameters of graphite under compressive biaxial stress by del Corro, Elena, de la Roza, Alberto Otero, Taravillo, Mercedes, Baonza, Valentín G.

“…We study the behaviour of the most characteristic Raman contributions of highly oriented pyrolytic graphite at biaxial stresses up to 5GPa. We use moissanite…”
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Powder‐diffraction‐based structural comparison for crystal structure prediction without prior indexing by Otero-de-la-Roza, Alberto

“…The objective of crystal structure prediction (CSP) is to predict computationally the thermodynamically stable crystal structure of a compound from its…”
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BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials by Prasad, Viki Kumar, Pei, Zhipeng, Edelmann, Simon, Otero-de-la-Roza, Alberto, DiLabio, Gino A

“…The calculation of accurate reaction energies and barrier heights is essential in computational studies of reaction mechanisms and thermochemistry. To assess…”
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Minimal Basis Set Hartree–Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction by Tuca, Emilian, DiLabio, Gino, Otero-de-la-Roza, Alberto

“…Crystal structure prediction (CSP), determining the experimentally observable structure of a molecular crystal from the molecular diagram, is an important…”
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Dense Hydrated Magnesium Carbonate MgCO3·3H2O Phases by Botan-Neto, Benedito Donizeti, Santamaria-Perez, David, Bayarjargal, Lkhamsuren, Bykova, Elena, Gonzalez-Platas, Javier, Otero-de-la-Roza, Alberto

“…The study of the structural stability of carbonates under different pressure and temperature conditions is important for modeling the carbon budget in the…”
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Dense Hydrated Magnesium Carbonate MgCO 3 ·3H 2 O Phases by Botan-Neto, Benedito Donizeti, Santamaria-Perez, David, Bayarjargal, Lkhamsuren, Bykova, Elena, Gonzalez-Platas, Javier, Otero-de-la-Roza, Alberto

“…The study of the structural stability of carbonates under different pressure and temperature conditions is important for modeling the carbon budget in the…”
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