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Cristina E. González-Espinoza
Cristina E. González-Espinoza
Lead Data Steward at Blue Brain Project - EPFL
Dirección de correo verificada de epfl.ch - Página principal
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
6352021
An explicit approach to conceptual density functional theory descriptors of arbitrary order
F Heidar-Zadeh, M Richer, S Fias, RA Miranda-Quintana, M Chan, ...
Chemical Physics Letters 660, 307-312, 2016
542016
Horton 2.0. 1
T Verstraelen, P Tecmer, F Heidar-Zadeh, CE González-Espinoza, ...
URL http://theochem. github. com/horton, 2015
332015
Communication: Two types of flat-planes conditions in density functional theory
XD Yang, AHG Patel, RA Miranda-Quintana, F Heidar-Zadeh, ...
The Journal of Chemical Physics 145 (3), 2016
292016
Frontiers in multiscale modeling of photoreceptor proteins
MA Mroginski, S Adam, GS Amoyal, A Barnoy, AN Bondar, VA Borin, ...
Photochemistry and photobiology 97 (2), 243-269, 2021
272021
Binary Blends of Polyimide and Benzothienobenzothiophene for High-Performance Solution-Processed Organic Phototransistors
D Ljubic, W Liu, CE González-Espinoza, NX Hu, Y Wu, S Zhu
Advance Electronic Materials, 1700284, 2017
152017
Horton 2.0. 0, 2015
T Verstraelen, P Tecmer, F Heidar-Zadeh, K Boguslawski, M Chan, ...
Accessed: January 25, 2018
132018
Smooth models for the Coulomb potential
CE González-Espinoza, PW Ayers, J Karwowski, A Savin
Theoretical Chemistry Accounts 135, 1-12, 2016
132016
Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties
P Tecmer, CE González-Espinoza
Physical Chemistry Chemical Physics 20 (36), 23424-23432, 2018
92018
HORTON 2.1. 0; 2017
T Verstraelen, P Tecmer, F Heidar-Zadeh, CE González-Espinoza, ...
7
A non-decomposable approximation on the complete density function space for the non-additive kinetic potential
E Polak, CE González-Espinoza, MJ Gander, TA Wesolowski
The Journal of Chemical Physics 156 (4), 2022
62022
Benchmark of the extension of frozen-density embedding theory to Nonvariational correlated methods: the embedded-MP2 case
R Sen, CE Gonzalez-Espinoza, A Zech, A Dreuw, TA Wesolowski
Journal of Chemical Theory and Computation 17 (7), 4049-4062, 2021
52021
Embedding nonrigid solutes in an averaged environment: a case study on rhodopsins
N Ricardi, CE González-Espinoza, S Adam, JR Church, I Schapiro, ...
Journal of Chemical Theory and Computation 19 (15), 5289-5302, 2023
42023
N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization
N Ricardi, CE González-Espinoza, TA Wesołowski
The Journal of Chemical Physics 157 (6), 2022
42022
Quantifying fluctuations of average solvent environments for embedding calculations
CE González-Espinoza, CA Rumble, D Borgis, TA Wesolowski
Journal of Chemical Theory and Computation 18 (2), 1072-1088, 2022
42022
Impact of M Dwarfs Ultraviolet Radiation on Prebiotic Chemistry: The Case of Adenine
MZ Armas-Vázquez, CE González-Espinoza, A Segura, A Heredia, ...
Astrobiology 23 (6), 705-722, 2023
22023
Experimental and theoretical insights into the trans influence of organo-sulfur and-selenium ligands in 5, 6-membered palladium (II) cationic pincer complexes based on …
A Rodríguez-Álvarez, CE González-Espinoza, CG Martínez-De-León, ...
New Journal of Chemistry 46 (19), 9344-9356, 2022
12022
Assessment of Approximations to the Embedding Potential in Frozen-Density Embedding Theory for the Calculation of Electric Field Gradients
Y Gimbal-Zofka, CE González-Espinoza, CA Rumble, TA Wesolowski
Journal of Chemical Theory and Computation 20 (1), 348-356, 2023
2023
Importance of UV Radiation of Stars with Different Spectral types in the Formation of Adenine on a Potentially Habitable Planet with a CO2 Atmosphere
MZ Armas, A Segura, A Heredia, CE González-Espinoza
Revista Mexicana de Astronomia y Astrofisica Conference Series 55, 98-98, 2023
2023
Impact of UV flux from M dwarf stars on adenine synthesis on a potentially habitable planet: A computational study
M Armas, CE González-Espinoza, A Segura, A Heredia Barbero, ...
The Astrobiology Science Conference (AbSciCon) 2022, 413-01, 2022
2022
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