Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
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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
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
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
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
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
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016
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
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
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
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
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
EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ...
A Computational Chemistry Package for Parallel Computers, Version 5 (1), 2007
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
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
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
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
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
The structure of liquid and amorphous hafnia
LC Gallington, Y Ghadar, LB Skinner, JK Weber, SV Ushakov, ...
Materials 10 (11), 1290, 2017
Discovery of SˇˇˇCN Intramolecular Bonding in a Thiophenylcyanoacrylate-Based Dye: Realizing Charge Transfer Pathways and DyeˇˇˇTiO2 Anchoring …
JM Cole, MA Blood-Forsythe, TC Lin, P Pattison, Y Gong, ...
ACS applied materials & interfaces 9 (31), 25952-25961, 2017
Direct ΔMBPT (2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers
A Beste, Á Vázquez-Mayagoitia, JV Ortiz
The Journal of chemical physics 138 (7), 074101, 2013
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Articles 1–20