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Piris, Mario
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1

Assessing the global natural orbital functional approximati..:

Mitxelena, Ion ; Piris, Mario
The Journal of Chemical Physics.  160 (2024)  20 - p. , 2024
Link: https://doi.org/10.1063/..
 
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2

Time evolution of natural orbitals in ab initio molecular d..:

Rivero Santamaría, Alejandro ; Piris, Mario
The Journal of Chemical Physics.  160 (2024)  7 - p. , 2024
Link: https://doi.org/10.1063/..
 
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3

Alternative CNDOL Fockians for fast and accurate descriptio..:

Montero-Cabrera, Luis A. ; Montero-Alejo, Ana L. ; Aspuru-Guzik, Alan...
The Journal of Chemical Physics.  160 (2024)  21 - p. , 2024
Link: https://doi.org/10.1063/..
 
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4

Softmax parameterization of the occupation numbers for natu..:

Franco, Lizeth ; Bonfil-Rivera, Iván A. ; Huan Lew-Yee, Juan Felipe...
The Journal of Chemical Physics.  160 (2024)  24 - p. , 2024
Link: https://doi.org/10.1063/..
 
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5

Excited States by Coupling Piris Natural Orbital Functional..:

Lew-Yee, Juan Felipe Huan ; Bonfil-Rivera, Iván Alejandro ; Piris, Mario.
Journal of Chemical Theory and Computation.  20 (2024)  5 - p. 2140-2151 , 2024
Link: https://doi.org/10.1021/..
 
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6

Outstanding improvement in removing the delocalization erro..:

Huan Lew-Yee, Juan Felipe ; Piris, Mario ; del Campo, Jorge M.
The Journal of Chemical Physics.  158 (2023)  8 - p. , 2023
Link: https://doi.org/10.1063/..
 
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7

Benchmarking GNOF against FCI in challenging systems in one..:

Mitxelena, Ion ; Piris, Mario
The Journal of Chemical Physics.  156 (2022)  21 - p. , 2022
Link: https://doi.org/10.1063/..
 
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8

Electron Correlation in the Iron(II) Porphyrin by Natural O..:

Lew-Yee, Juan Felipe Huan ; del Campo, Jorge M. ; Piris, Mario
Journal of Chemical Theory and Computation.  19 (2022)  1 - p. 211-220 , 2022
Link: https://doi.org/10.1021/..
 
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9

Chemical reactivity studies by the natural orbital function..:

Mercero, Jose M. ; Ugalde, Jesus M. ; Piris, Mario
Theoretical Chemistry Accounts.  140 (2021)  6 - p. , 2021
Link: https://doi.org/10.1007/..
 
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10

Global Natural Orbital Functional: Towards the Complete Des..:

Piris, Mario
Physical Review Letters.  127 (2021)  23 - p. , 2021
Link: https://doi.org/10.1103/..
 
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11

DoNOF: An open-source implementation of natural-orbital-fun..:

Piris, Mario ; Mitxelena, Ion
Computer Physics Communications.  259 (2021)  - p. 107651 , 2021
Link: https://doi.org/10.1016/..
 
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12

Coupling Natural Orbital Functional Theory and Many-Body Pe..:

Rodríguez-Mayorga, Mauricio ; Mitxelena, Ion ; Bruneval, Fabien.
Journal of Chemical Theory and Computation.  17 (2021)  12 - p. 7562-7574 , 2021
Link: https://doi.org/10.1021/..
 
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13

Resolution of the identity approximation applied to PNOF co..:

Lew-Yee, Juan Felipe Huan ; Piris, Mario ; M. del Campo, Jorge
The Journal of Chemical Physics.  154 (2021)  6 - p. , 2021
Link: https://doi.org/10.1063/..
 
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14

Spectroscopic properties of open shell diatomic molecules u..:

Quintero-Monsebaiz, Raúl ; Perea-Ramírez, Luis Ignacio ; Piris, Mario.
Physical Chemistry Chemical Physics.  23 (2021)  4 - p. 2953-2963 , 2021
Link: https://doi.org/10.1039/..
 
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15

An efficient method for strongly correlated electrons in tw..:

Mitxelena, Ion ; Piris, Mario
The Journal of Chemical Physics.  152 (2020)  6 - p. , 2020
Link: https://doi.org/10.1063/..
 
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