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Otero-de-la-Roza, Alberto
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1

Electron-deficient multicenter bonding in pnictogens and ch..:

Osman, Hussien H. ; Otero-de-la-Roza, Alberto ; Rodríguez-Hernández, P...
Journal of Materials Chemistry C.  12 (2024)  28 - p. 10447-10474 , 2024
Link: https://doi.org/10.1039/..
 
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2

Metastability and polymorphism in dihydroxybenzenes – impli..:

Northam de la Fuente, Tomas S. ; Gaboardi, Mattia ; Ismail, Kalith M....
Energy Advances.  3 (2024)  2 - p. 413-418 , 2024
Link: https://doi.org/10.1039/..
 
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3

Bridging the Gap Between High-Level Quantum Chemical Method..:

Prasad, Viki Kumar ; Otero-de-la-Roza, Alberto ; diLabio, Gino
Machine Learning: Science and Technology.  , 2024
Link: https://doi.org/10.1088/..
 
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4

Polymorphism and Phase Stability of Hydrated Magnesium Carb..:

Santamaría-Pérez, David ; Chuliá-Jordán, Raquel ; Gonzalez-Platas, Javier...
Crystal Growth & Design.  24 (2024)  3 - p. 1159-1169 , 2024
Link: https://doi.org/10.1021/..
 
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5

XDM-corrected hybrid DFT with numerical atomic orbitals pre..:

Price, Alastair J. A. ; Otero-de-la-Roza, Alberto ; Johnson, Erin R.
Chemical Science.  14 (2023)  5 - p. 1252-1262 , 2023
Link: https://doi.org/10.1039/..
 
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6

High-Pressure Experimental and DFT Structural Studies of Au..:

Santamaría-Pérez, David ; Chuliá-Jordán, Raquel ; Otero-de-la-Roza, Alberto..
Minerals.  13 (2023)  5 - p. 619 , 2023
Link: https://doi.org/10.3390/..
 
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7

Accurate and efficient polymorph energy ranking with XDM-co..:

Price, Alastair J. A. ; Mayo, R. Alex ; Otero-de-la-Roza, Alberto.
CrystEngComm.  25 (2023)  6 - p. 953-960 , 2023
Link: https://doi.org/10.1039/..
 
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8

Structural Behavior of Minrecordite Carbonate Mineral upon ..:

Santamaría-Pérez, David ; Chuliá-Jordán, Raquel ; Otero-de-la-Roza, Alberto...
ACS Omega.  8 (2023)  11 - p. 10403-10410 , 2023
Link: https://doi.org/10.1021/..
 
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9

Accurate Potential Energy Surfaces Using Atom-Centered Pote..:

Ashani, Mahsa Nazemi ; Huang, Qinan ; Flowers, A. Mackenzie...
The Journal of Physical Chemistry A.  127 (2023)  38 - p. 8015-8024 , 2023
Link: https://doi.org/10.1021/..
 
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10

Development and assessment of an improved powder-diffractio..:

Mayo, R. Alex ; Otero-de-la-Roza, Alberto ; Johnson, Erin R.
CrystEngComm.  24 (2022)  47 - p. 8326-8338 , 2022
Link: https://doi.org/10.1039/..
 
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11

Small-Basis Set Density-Functional Theory Methods Corrected..:

Prasad, Viki Kumar ; Otero-de-la-Roza, Alberto ; DiLabio, Gino A.
Journal of Chemical Theory and Computation.  18 (2022)  5 - p. 2913-2930 , 2022
Link: https://doi.org/10.1021/..
 
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12

Correction to "BH9, a New Comprehensive Benchmark Data Set ..:

Prasad, Viki Kumar ; Pei, Zhipeng ; Edelmann, Simon..
Journal of Chemical Theory and Computation.  18 (2022)  6 - p. 4041-4044 , 2022
Link: https://doi.org/10.1021/..
 
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13

Minimal Basis Set Hartree–Fock Corrected with Atom-Centered..:

Tuca, Emilian ; DiLabio, Gino ; Otero-de-la-Roza, Alberto
Journal of Chemical Information and Modeling.  62 (2022)  17 - p. 4107-4121 , 2022
Link: https://doi.org/10.1021/..
 
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14

Fast and Accurate Quantum Mechanical Modeling of Large Mole..:

Prasad, Viki Kumar ; Otero-de-la-Roza, Alberto ; DiLabio, Gino A.
Journal of Chemical Theory and Computation.  18 (2022)  4 - p. 2208-2232 , 2022
Link: https://doi.org/10.1021/..
 
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15

Finding critical points and reconstruction of electron dens..:

Otero-de-la-Roza, Alberto
The Journal of Chemical Physics.  156 (2022)  22 - p. , 2022
Link: https://doi.org/10.1063/..
 
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