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Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
Verified email at alcf.anl.gov - Homepage
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Cited by
Year
Machine learning of molecular electronic properties in chemical compound space
G Montavon, M Rupp, V Gobre, A Vazquez-Mayagoitia, K Hansen, ...
New Journal of Physics 15 (9), 095003, 2013
7542013
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
LA Burns, ÁV Mayagoitia, BG Sumpter, CD Sherrill
The Journal of chemical physics 134 (8), 2011
7202011
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
5902016
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
5542020
Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide
G Sivaraman, AN Krishnamoorthy, M Baur, C Holm, M Stan, G Csányi, ...
npj Computational Materials 6 (1), 104, 2020
1302020
GAtor: a first-principles genetic algorithm for molecular crystal structure prediction
F Curtis, X Li, T Rose, A Vazquez-Mayagoitia, S Bhattacharya, ...
Journal of chemical theory and computation 14 (4), 2246-2264, 2018
1212018
Tunable semiconductors: control over carrier states and excitations in layered hybrid organic-inorganic perovskites
C Liu, W Huhn, KZ Du, A Vazquez-Mayagoitia, D Dirkes, W You, Y Kanai, ...
Physical Review Letters 121 (14), 146401, 2018
1182018
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
A Willand, YO Kvashnin, L Genovese, Á Vázquez-Mayagoitia, AK Deb, ...
The Journal of chemical physics 138 (10), 2013
1172013
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
RJHGBFABJACGIFJFTDGJRHRHBJCHJJJSKMJYOJPLERMGRACRHNARHSWASBESWSTEFVÁVMNVTYY Yokoi
SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016
1162016
ELSI: A unified software interface for Kohn–Sham electronic structure solvers
VW Yu, F Corsetti, A García, WP Huhn, M Jacquelin, W Jia, B Lange, L Lin, ...
Computer Physics Communications 222, 267-285, 2018
1062018
An assessment of density functional methods for potential energy curves of nonbonded interactions: the XYG3 and B97-D approximations
A Vazquez-Mayagoitia, CD Sherrill, E Apra, BG Sumpter
Journal of Chemical Theory and Computation 6 (3), 727-734, 2010
952010
Substituent effect on a family of quinones in aprotic solvents: an experimental and theoretical approach
C Frontana, Á Vázquez-Mayagoitia, J Garza, R Vargas, I González
The Journal of Physical Chemistry A 110 (30), 9411-9419, 2006
952006
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
J Hoja, L Medrano Sandonas, BG Ernst, A Vazquez-Mayagoitia, ...
Scientific data 8 (1), 43, 2021
872021
Comparative dataset of experimental and computational attributes of UV/vis absorption spectra
EJ Beard, G Sivaraman, Á Vázquez-Mayagoitia, V Vishwanath, JM Cole
Scientific Data 6 (307), 2019
722019
Design‐to‐device approach affords panchromatic co‐sensitized solar cells
CB Cooper, EJ Beard, Á Vázquez‐Mayagoitia, L Stan, GBG Stenning, ...
Advanced Energy Materials 9 (5), 1802820, 2019
562019
V.; Sumpter, BG; Sherrill, CD Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM …
LA Burns, A Mayagoitia
J. Chem. Phys 134 (8), 084107, 2011
542011
NWChem
EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ...
A Computational Chemistry Package for Parallel Computers, Version 5 (1), 2007
512007
Effect of molecular structure of quinones and carbon electrode surfaces on the interfacial electron transfer process
GC Sedenho, D De Porcellinis, Y Jing, E Kerr, LM Mejia-Mendoza, ...
ACS Applied Energy Materials 3 (2), 1933-1943, 2020
492020
ELSI—An open infrastructure for electronic structure solvers
VW Yu, C Campos, W Dawson, A García, V Havu, B Hourahine, WP Huhn, ...
Computer Physics Communications 256, 107459, 2020
442020
A machine learning workflow for molecular analysis: application to melting points
G Sivaraman, NE Jackson, B Sanchez-Lengeling, Á Vázquez-Mayagoitia, ...
Machine Learning: Science and Technology 1 (2), 025015, 2020
382020
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Articles 1–20