‪Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)‬

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Współautorzy

Bobby G. SumpterOak Ridge National LaboratoryZweryfikowany adres z ornl.gov
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCZweryfikowany adres z uni.lu
Volker BlumAssociate Professor, MEMS Department - Duke University, Durham, NCZweryfikowany adres z duke.edu
Jorge GarzaUniversidad Autónona MetropolitanaZweryfikowany adres z xanum.uam.mx
David SherrillRegents' Professor, Chemistry and Computational Science, Georgia TechZweryfikowany adres z gatech.edu
O. Anatole von LilienfeldClark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University BerlinZweryfikowany adres z utoronto.ca
Miguel Fuentes-CabreraNortheastern University. Khoury College of Computer Sciences.Zweryfikowany adres z northeastern.edu
Jianfeng Lu 鲁剑锋Department of Mathematics, Department of Chemistry and Department of Physics, Duke UniversityZweryfikowany adres z math.duke.edu
Farren CurtisIntel CorporationZweryfikowany adres z andrew.cmu.edu
Edoardo ApràPacific Northwest National LaboratoryZweryfikowany adres z pnnl.gov
Matthias RuppLuxembourg Institute of Science and Technology (LIST)Zweryfikowany adres z list.lu
Klaus-Robert MüllerGoogle DeepMind & TU Berlin & Korea University & Max Planck Institute for Informatics, GermanyZweryfikowany adres z tu-berlin.de
Grégoire MontavonGuest professor, Freie Universität BerlinZweryfikowany adres z fu-berlin.de
Robert J. HarrisonStony Brook UniversityZweryfikowany adres z stonybrook.edu
Jeff HammondNVIDIAZweryfikowany adres z acm.org
Luigi GenoveseCEA / IRIG / MEM / L_Sim, F-38000 Grenoble, FranceZweryfikowany adres z cea.fr
Ignacio GonzálezUniversidad Autónoma Metropolitana Iztapalapa.Zweryfikowany adres z xanum.uam.mx
Thierry DeutschHead of the MEM laboratory (CEA/UGA, Grenoble, France)Zweryfikowany adres z cea.fr
Stefan GoedeckerUniversity of Basel, SwitzerlandZweryfikowany adres z unibas.ch
Modesto OrozcoProfessor of Biochemistry, Universtity of Barcelona and Group Leader IRB BarcelonaZweryfikowany adres z irbbarcelona.org

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Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)

Argonne National Laboratory

Zweryfikowany adres z alcf.anl.gov - Strona główna

Computational Chemistry and Materials Data Science AI HPC


Tytuł Sortuj wg cytatów Sortuj wg roku Sortuj wg tytułu	Cytowane przez Cytowane przez	Rok
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	827	2013
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals LA Burns, AV Mayagoitia, BG Sumpter, CD Sherrill The Journal of chemical physics 134 (8), 2011	754	2011
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	675	2020
Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Structural Science 72 (4), 439-459, 2016	642	2016
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	160	2020
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	142	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	139	2018
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	134	2021
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	126	2013
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation RJHGBFABJACGIFJFTDGJRHRHBJCHJJJSKMJYOJPLERMGRACRHNARHSWASBESWSTEFVÁVMNVTYY Yokoi SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016	123	2016
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	118	2018
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	104	2010
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	96	2006
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	89	2019
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	65	2019
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	58	2020
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	58	2011
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	56	2020
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	52	2007
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	48	2020

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