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Vázquez-Mayagoitia, Álvaro
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1

Gaussian approximation potentials for accurate thermal prop..:

Kocabaş, Tuğbey ; Keçeli, Murat ; Vázquez-Mayagoitia, Álvaro.
Nanoscale.  15 (2023)  19 - p. 8772-8780 , 2023
Link: https://doi.org/10.1039/..
 
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2

"Freedom of design" in chemical compound space: towards rat..:

Medrano Sandonas, Leonardo ; Hoja, Johannes ; Ernst, Brian G....
Chemical Science.  14 (2023)  39 - p. 10702-10717 , 2023
Link: https://doi.org/10.1039/..
 
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3

Controlling the nucleation and growth of ultrasmall metal n..:

Shi, Yongliang ; Rabbani, Muztoba ; Vázquez-Mayagoitia, Álvaro..
Nanoscale.  14 (2022)  3 - p. 617-625 , 2022
Link: https://doi.org/10.1039/..
 
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4

Observation of site-selective chemical bond changes via ult..:

Al-Haddad, Andre ; Oberli, Solène ; González-Vázquez, Jesús...
Nature Communications.  13 (2022)  1 - p. , 2022
Link: https://doi.org/10.1038/..
 
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5

QM7-X, a comprehensive dataset of quantum-mechanical proper..:

Hoja, Johannes ; Medrano Sandonas, Leonardo ; Ernst, Brian G....
Scientific Data.  8 (2021)  1 - p. , 2021
Link: https://doi.org/10.1038/..
 
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6

Achieving performance portability in Gaussian basis set den..:

Williams-Young, David B. ; Bagusetty, Abhishek ; de Jong, Wibe A....
Parallel Computing.  108 (2021)  - p. 102829 , 2021
Link: https://doi.org/10.1016/..
 
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7

Modeling dark- and light-induced crystal structures and sin..:

Jain, Apoorv ; Cole, Jacqueline M. ; Vázquez-Mayagoitia, Álvaro.
The Journal of Chemical Physics.  155 (2021)  23 - p. , 2021
Link: https://doi.org/10.1063/..
 
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8

Computation of the Thermal Expansion Coefficient of Graphen..:

Demiroğlu, İlker ; Karaaslan, Yenal ; Kocabaş, Tuğbey...
The Journal of Physical Chemistry C.  125 (2021)  26 - p. 14409-14415 , 2021
Link: https://doi.org/10.1021/..
 
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9

Uncertainty-Informed Deep Transfer Learning of Perfluoroalk..:

Feinstein, Jeremy ; Sivaraman, Ganesh ; Picel, Kurt...
Journal of Chemical Information and Modeling.  61 (2021)  12 - p. 5793-5803 , 2021
Link: https://doi.org/10.1021/..
 
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10

Experimentally Driven Automated Machine-Learned Interatomic..:

Sivaraman, Ganesh ; Gallington, Leighanne ; Krishnamoorthy, Anand Narayanan...
Physical Review Letters.  126 (2021)  15 - p. , 2021
Link: https://doi.org/10.1103/..
 
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11

Approaching Coupled Cluster Theory with Perturbative Triple..:

, In: International Workshop on OpenCL,
Bagusetty, Abhishek ; Kim, Jinsung ; Panyala, Ajay... - p. 1-0 , 2021
Link: https://dl.acm.org/doi/1..
 
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12

ELSI — An open infrastructure for electronic structure solv..:

Yu, Victor Wen-zhe ; Campos, Carmen ; Dawson, William...
Computer Physics Communications.  256 (2020)  - p. 107459 , 2020
Link: https://doi.org/10.1016/..
 
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13

Machine-learned interatomic potentials by active learning: ..:

Sivaraman, Ganesh ; Krishnamoorthy, Anand Narayanan ; Baur, Matthias...
npj Computational Materials.  6 (2020)  1 - p. , 2020
Link: https://doi.org/10.1038/..
 
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14

Genarris 2.0: A random structure generator for molecular cr..:

Tom, Rithwik ; Rose, Timothy ; Bier, Imanuel...
Computer Physics Communications.  250 (2020)  - p. 107170 , 2020
Link: https://doi.org/10.1016/..
 
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15

Effect of Molecular Structure of Quinones and Carbon Electr..:

Sedenho, Graziela C. ; De Porcellinis, Diana ; Jing, Yan...
ACS Applied Energy Materials.  3 (2020)  2 - p. 1933-1943 , 2020
Link: https://doi.org/10.1021/..
 
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