Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)

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Bobby G. SumpterOak Ridge National Laboratoryornl.gov üzerinde doğrulanmış e-posta adresine sahip
Jorge GarzaUniversidad Autónona Metropolitanaxanum.uam.mx üzerinde doğrulanmış e-posta adresine sahip
William P. HuhnArgonne National Laboratoryanl.gov üzerinde doğrulanmış e-posta adresine sahip
Volker BlumAssociate Professor, MEMS Department - Duke University, Durham, NCduke.edu üzerinde doğrulanmış e-posta adresine sahip
David SherrillProfessor of Chemistry, Professor of Comput. Sci. and Engineering, Georgia Institute of Technologygatech.edu üzerinde doğrulanmış e-posta adresine sahip
Miguel Fuentes-CabreraCenter for Nanophase Materials Science, Oak Ridge National Laboratoryornl.gov üzerinde doğrulanmış e-posta adresine sahip
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, Berlin Big Data Centeruni.lu üzerinde doğrulanmış e-posta adresine sahip
O. Anatole von LilienfeldProfessor of Computational Materials Discovery, Faculty of Physics, University of Viennaunivie.ac.at üzerinde doğrulanmış e-posta adresine sahip
Matthias RuppUniversity of Konstanzuni-konstanz.de üzerinde doğrulanmış e-posta adresine sahip
Klaus-Robert MüllerGoogle Brain (on leave of Professor for Machine Learning, TU Berlin & Korea University, Seoul)tu-berlin.de üzerinde doğrulanmış e-posta adresine sahip
Grégoire MontavonTechnische Universität Berlintu-berlin.de üzerinde doğrulanmış e-posta adresine sahip
Jianfeng Lu 鲁剑锋Department of Mathematics, Department of Chemistry and Department of Physics, Duke Universitymath.duke.edu üzerinde doğrulanmış e-posta adresine sahip
Mathias JacquelinResearch Scientist at Lawrence Berkeley National Laboratory - Scientific Computing Grouplbl.gov üzerinde doğrulanmış e-posta adresine sahip
Edoardo ApràPacific Northwest National Laboratorypnnl.gov üzerinde doğrulanmış e-posta adresine sahip
Farren CurtisCarnegie Mellon Universityandrew.cmu.edu üzerinde doğrulanmış e-posta adresine sahip
Ignacio GonzálezUniversidad Autónoma Metropolitana Iztapalapa.xanum.uam.mx üzerinde doğrulanmış e-posta adresine sahip
Luigi GenoveseINAC CEA L_Sim, F-38054 Grenoble, Francecea.fr üzerinde doğrulanmış e-posta adresine sahip
Thierry DeutschHead of the L_Sim laboratory (CEA/UGA, INAC, Grenoble)cea.fr üzerinde doğrulanmış e-posta adresine sahip
Stefan GoedeckerUniversity of Basel, Switzerlandunibas.ch üzerinde doğrulanmış e-posta adresine sahip
Modesto OrozcoProfessor of Biochemistry, Universtity of Barcelonairbbarcelona.org üzerinde doğrulanmış e-posta adresine sahip

Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)

Argonne National Laboratory

alcf.anl.gov üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa

Computational Chemistry


Başlık Alıntılara göre sırala Yıla göre sırala Başlığa göre sırala	Alıntı yapanlar Alıntı yapanlar	Yıl
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	560	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	440	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	330	2016
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	83	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	73	2006
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	70	2013
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation RJHGBFABJACGIFJFTDGJRHRHBJCHJJJSKMJYOJPLERMGRACRHNARHSWASBESWSTEFVÁVMNVTYY Yokoi SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016	67	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	50	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	44	2018
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	44	2007
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	40	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	33	2018
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	27	2019
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	25	2011
The structure of liquid and amorphous hafnia LC Gallington, Y Ghadar, LB Skinner, JK Weber, SV Ushakov, ... Materials 10 (11), 1290, 2017	22	2017
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	21	2011
Discovery of S···CN Intramolecular Bonding in a Thiophenylcyanoacrylate-Based Dye: Realizing Charge Transfer Pathways and Dye···TiO₂ Anchoring … JM Cole, MA Blood-Forsythe, TC Lin, P Pattison, Y Gong, ... ACS applied materials & interfaces 9 (31), 25952-25961, 2017	18	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	17	2013
NWChem, A 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, Washington, 99352-0999, 2011	17	2011
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	15	2009

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