Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
Verified email at alcf.anl.gov - Homepage
Title
Cited by
Cited by
Year
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
5312011
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
4042013
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
3002016
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
822010
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
682006
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
622013
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
RJHGBFABJACGIFJFTDGJRHRHBJCHJJJSKMJYOJPLERMGRACRHNARHSWASBESWSTEFVÁVMNVTYY Yokoi
SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016
582016
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
432007
ELSI: A unified software interface for Kohn–Sham electronic structure solvers
VW Yu, F Corsetti, A Garcia, WP Huhn, M Jacquelin, W Jia, B Lange, L Lin, ...
Computer Physics Communications 222, 267-285, 2018
362018
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
302018
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
302018
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
262011
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
212011
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
202019
The structure of liquid and amorphous hafnia
LC Gallington, Y Ghadar, LB Skinner, JK Weber, SV Ushakov, ...
Materials 10 (11), 1290, 2017
172017
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
172017
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
172013
Computational Chemistry Package for Parallel Computers, version 6 (2012 developer’s version)
EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ...
Pacific Northwest National Laboratory: Richland, WA, 2011
172011
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
152020
Ab initio Study of the Structural, Tautomeric, Pairing, and Electronic Properties of Seleno-Derivatives of Thymine
A Vazquez-Mayagoitia, O Huertas, G Brancolini, A Migliore, BG Sumpter, ...
The Journal of Physical Chemistry B 113 (43), 14465-14472, 2009
152009
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Articles 1–20