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Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
Dirección de correo verificada de alcf.anl.gov - Página principal
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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
LA Burns, ÁV Mayagoitia, BG Sumpter, CD Sherrill
The Journal of Chemical Physics 134 (8), 084107, 2011
6322011
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
5732013
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
4462016
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), 184102, 2020
2672020
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
RJHGBFABJACGIFJFTDGJRHRHBJCHJJJSKMJYOJPLERMGRACRHNARHSWASBESWSTEFVÁVMNVTYY Yokoi
SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016
942016
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
882010
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), 104109, 2013
852013
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
772018
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
772006
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
742018
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
662018
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), 1-8, 2020
532020
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
502007
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
452011
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
432019
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
342019
The structure of liquid and amorphous hafnia
LC Gallington, Y Ghadar, LB Skinner, JKR Weber, SV Ushakov, ...
Materials 10 (11), 1290, 2017
282017
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), 1-11, 2021
262021
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
242020
On the stabilization of ribose by silicate minerals
Á Vázquez-Mayagoitia, SR Horton, BG Sumpter, J Šponer, JE Šponer, ...
Astrobiology 11 (2), 115-121, 2011
242011
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