Search Results - "Vázquez‐Mayagoitia, Álvaro"

In‐Silico Device Performance Prediction of Cosensitizer Dye Pairs for Dye‐Sensitized Solar Cells by Devereux, Leon R., Vázquez‐Mayagoitia, Álvaro, Sternberg, Michael G., Cole, Jacqueline M.

“…Endeavors in the field of dye‐sensitized solar cells (DSCs) have shown great promise when adopting a data‐driven approach to materials discovery, such as…”
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ELSI: A unified software interface for Kohn–Sham electronic structure solvers by Yu, Victor Wen-zhe, Corsetti, Fabiano, García, Alberto, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Lange, Björn, Lin, Lin, Lu, Jianfeng, Mi, Wenhui, Seifitokaldani, Ali, Vázquez-Mayagoitia, Álvaro, Yang, Chao, Yang, Haizhao, Blum, Volker

“…Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn–Sham…”
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Design‐to‐Device Approach Affords Panchromatic Co‐Sensitized Solar Cells by Cooper, Christopher B., Beard, Edward J., Vázquez‐Mayagoitia, Álvaro, Stan, Liliana, Stenning, Gavin B. G., Nye, Daniel W., Vigil, Julian A., Tomar, Tina, Jia, Jingwen, Bodedla, Govardhana B., Chen, Song, Gallego, Lucía, Franco, Santiago, Carella, Antonio, Thomas, K. R. Justin, Xue, Song, Zhu, Xunjin, Cole, Jacqueline M.

“…Data‐driven materials discovery has become increasingly important in identifying materials that exhibit specific, desirable properties from a vast chemical…”
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GPUs as boosters to analyze scalar and vector fields in quantum chemistry by Hernández‐Esparza, Raymundo, Vázquez‐Mayagoitia, Álvaro, Soriano‐Agueda, Luis‐Antonio, Vargas, Rubicelia, Garza, Jorge

“…The analysis of scalar and vector fields in quantum chemistry is an essential task for the computational chemistry community, where such quantities must be…”
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SIESTA‐SIPs: Massively parallel spectrum‐slicing eigensolver for an ab initio molecular dynamics package by Keçeli, Murat, Corsetti, Fabiano, Campos, Carmen, Roman, Jose E., Zhang, Hong, Vázquez‐Mayagoitia, Álvaro, Zapol, Peter, Wagner, Albert F.

“…Integration of Shift‐and‐Invert Parallel Spectral Transformation (SIPs) eigensolver (as implemented in the SLEPc library) into an ab initio molecular dynamics…”
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Observation of site-selective chemical bond changes via ultrafast chemical shifts by Al-Haddad, Andre, Oberli, Solène, González-Vázquez, Jesús, Bucher, Maximilian, Doumy, Gilles, Ho, Phay, Krzywinski, Jacek, Lane, Thomas J., Lutman, Alberto, Marinelli, Agostino, Maxwell, Timothy J., Moeller, Stefan, Pratt, Stephen T., Ray, Dipanwita, Shepard, Ron, Southworth, Stephen H., Vázquez-Mayagoitia, Álvaro, Walter, Peter, Young, Linda, Picón, Antonio, Bostedt, Christoph

“…The concomitant motion of electrons and nuclei on the femtosecond time scale marks the fate of chemical and biological processes. Here we demonstrate the…”
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Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer by Pelzer, Kenley M, Vázquez-Mayagoitia, Álvaro, Ratcliff, Laura E, Tretiak, Sergei, Bair, Raymond A, Gray, Stephen K, Van Voorhis, Troy, Larsen, Ross E, Darling, Seth B

“…Organic photovoltaics (OPVs) are a promising carbon-neutral energy conversion technology, with recent improvements pushing power conversion efficiencies over…”
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Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues by Šponer, Judit E., Vázquez-Mayagoitia, Álvaro, Sumpter, Bobby G., Leszczynski, Jerzy, Šponer, Jiří, Otyepka, Michal, Banáš, Pavel, Fuentes-Cabrera, Miguel

“…Recent experimental studies on the Watson–Crick type base pairing of triazine and aminopyrimidine derivatives suggest that acid/base properties of the…”
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Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process by Sedenho, Graziela C, De Porcellinis, Diana, Jing, Yan, Kerr, Emily, Mejia-Mendoza, Luis Martin, Vazquez-Mayagoitia, Álvaro, Aspuru-Guzik, Alán, Gordon, Roy G, Crespilho, Frank N, Aziz, Michael J

“…Quinones can undergo thermodynamically reversible proton-coupled electron transfer reactions and are being applied as electroactive compounds in aqueous…”
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Discovery of S···CN Intramolecular Bonding in a Thiophenylcyanoacrylate-Based Dye: Realizing Charge Transfer Pathways and Dye···TiO2 Anchoring Characteristics for Dye-Sensitized Solar Cells by Cole, Jacqueline M, Blood-Forsythe, Martin A, Lin, Tze-Chia, Pattison, Philip, Gong, Yun, Vázquez-Mayagoitia, Álvaro, Waddell, Paul G, Zhang, Lei, Koumura, Nagatoshi, Mori, Shogo

“…Donor−π–acceptor dyes containing thiophenyl π-conjugated units and cyanoacrylate acceptor groups are among the best-performing organic chromophores used in…”
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Investigation of the nanoscale self-assembly of donor-σ-acceptor molecules by Sumpter, Bobby G., Meunier, Vincent, Vázquez-Mayagoitia, Álvaro, Castellano, Ronald K.

“…Electronic structure calculations are used to explore the nature of the interactions that lead to the self‐assembly of a new class of functionalized…”
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Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals by Burns, Lori A, Vázquez-Mayagoitia, Alvaro, Sumpter, Bobby G, Sherrill, C David

“…A systematic study of techniques for treating noncovalent interactions within the computationally efficient density functional theory (DFT) framework is…”
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GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction by Curtis, Farren, Li, Xiayue, Rose, Timothy, Vázquez-Mayagoitia, Álvaro, Bhattacharya, Saswata, Ghiringhelli, Luca M, Marom, Noa

“…We present the implementation of GAtor, a massively parallel, first-principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is…”
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Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide by Sivaraman, Ganesh, Krishnamoorthy, Anand Narayanan, Baur, Matthias, Holm, Christian, Stan, Marius, Csányi, Gábor, Benmore, Chris, Vázquez-Mayagoitia, Álvaro

“…We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation…”
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Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity by Feinstein, Jeremy, Sivaraman, Ganesh, Picel, Kurt, Peters, Brian, Vázquez-Mayagoitia, Álvaro, Ramanathan, Arvind, MacDonell, Margaret, Foster, Ian, Yan, Eugene

“…Perfluoroalkyl and polyfluoroalkyl substances (PFAS) pose a significant hazard because of their widespread industrial uses, environmental persistence, and…”
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Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide by Sivaraman, Ganesh, Gallington, Leighanne, Krishnamoorthy, Anand Narayanan, Stan, Marius, Csányi, Gábor, Vázquez-Mayagoitia, Álvaro, Benmore, Chris J

“…Understanding the structure and properties of refractory oxides is critical for high temperature applications. In this work, a combined experimental and…”
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Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials by Demiroğlu, İlker, Karaaslan, Yenal, Kocabaş, Tuğbey, Keçeli, Murat, Vázquez-Mayagoitia, Álvaro, Sevik, Cem

“…Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its…”
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Implementation of the Molecular Electrostatic Potential over Graphics Processing Units by Cruz, J. César, Hernández-Esparza, Raymundo, Vázquez-Mayagoitia, Álvaro, Vargas, Rubicelia, Garza, Jorge

“…The molecular electrostatic potential (MEP) generated by quantum chemistry methods and Gaussian functions is evaluated over graphics processing units (GPUs)…”
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Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach by Ratcliff, Laura E, Thornton, W. Scott, Mayagoitia, Álvaro Vázquez, Romero, Nichols A

“…Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies on…”
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Coarse-Grained Double-Stranded RNA Model from Quantum-Mechanical Calculations by Cruz-León, Sergio, Vázquez-Mayagoitia, Alvaro, Melchionna, Simone, Schwierz, Nadine, Fyta, Maria

“…A coarse-grained model for simulating structural properties of double-stranded RNA is developed with parameters obtained from quantum-mechanical calculations…”
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