Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
Alvaro Vazquez-Mayagoitia (Álvaro Vázquez Mayagoitia)
確認したメール アドレス: alcf.anl.gov - ホームページ
タイトル
引用先
引用先
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
4962011
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
3352013
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
2612016
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
792010
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
662006
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
592013
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
RJHGBFABJACGIFJFTDGJRHRHBJCHJJJSKMJYOJPLERMGRACRHNARHSWASBESWSTEFVÁVMNVTYY Yokoi
SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016
442016
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
412007
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
262018
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
232011
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
222018
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
212018
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
182011
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
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
142013
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
132017
The structure of liquid and amorphous hafnia
LC Gallington, Y Ghadar, LB Skinner, JK Weber, SV Ushakov, ...
Materials 10 (11), 1290, 2017
122017
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
122009
Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base‐Pair Analogues
JE Šponer, Á Vázquez‐Mayagoitia, BG Sumpter, J Leszczynski, J Šponer, ...
Chemistry–A European Journal 16 (10), 3057-3065, 2010
112010
Relationship between singlet–triplet excitation energies and the Kohn–Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior
Á Vázquez-Mayagoitia, R Vargas, JA Nichols, P Fuentealba, J Garza
Chemical physics letters 419 (1-3), 207-212, 2006
112006
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