| 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 | 848 | 2021 |
| 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 | 66 | 2016 |
| Horton 2.0. 1 T Verstraelen, P Tecmer, F Heidar-Zadeh, K Boguslawski, M Chan, ... URL http://theochem. github. com/horton, 2015 | 37 | 2015 |
| 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 | 34 | 2016 |
| Frontiers in multiscale modeling of photoreceptor proteins M Mroginski, S Adam, GS Amoyal, A Barnoy, A Bondar, VA Borin, ... Photochemistry and photobiology 97 (2), 243-269, 2021 | 32 | 2021 |
| Smooth models for the Coulomb potential CE González-Espinoza, PW Ayers, J Karwowski, A Savin Theoretical Chemistry Accounts 135, 1-12, 2016 | 17 | 2016 |
| 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 | 15 | 2017 |
| Horton 2.0. 0, 2015 T Verstraelen, P Tecmer, F Heidar-Zadeh, K Boguslawski, M Chan, ... Accessed: January 25, 2018 | 13 | 2018 |
| 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 | 10 | 2018 |
| 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 | 7 | 2022 |
| HORTON 2.1. 0; 2017 T Verstraelen, P Tecmer, F Heidar-Zadeh, CE González-Espinoza, ... | 7 | |
| 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 | 5 | 2022 |
| 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 | 5 | 2022 |
| 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 | 5 | 2021 |
| 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 | 4 | 2023 |
| 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 | 4 | 2023 |
| 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 | 1 | 2023 |
| 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 | 1 | 2022 |
| 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 |
| Blue Brain Knowledge Graph: Leveraging Semantic Web Technologies for Simulation Neuroscience. CE Gonzalez-Espinoza, AK Kaufmann, E Oshurko, AGR Martinez, ... ISWC (Posters/Demos/Industry), 2023 | | 2023 |
Paul W. AyersProfessor of Chemistry & Chemical Biology, McMaster UniversityVerified email at chemistry.mcmaster.ca
