| Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Journal of computational chemistry 37 (5), 506-541, 2016 | 1540 | 2016 |
| Cooperative insertion of CO2 in diamine-appended metal-organic frameworks TM McDonald, JA Mason, X Kong, ED Bloch, D Gygi, A Dani, V Crocella, ... Nature 519 (7543), 303-308, 2015 | 1248 | 2015 |
| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 876 | 2019 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 673 | 2020 |
| On the Mechanism of the cis−trans Isomerization in the Lowest Electronic States of Azobenzene: S0, S1, and T1 A Cembran, F Bernardi, M Garavelli, L Gagliardi, G Orlandi Journal of the American Chemical Society 126 (10), 3234-3243, 2004 | 621 | 2004 |
| The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems PÅ Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi The Journal of chemical physics 128 (20), 2008 | 541 | 2008 |
| Multiconfiguration pair-density functional theory G Li Manni, RK Carlson, S Luo, D Ma, J Olsen, DG Truhlar, L Gagliardi Journal of chemical theory and computation 10 (9), 3669-3680, 2014 | 466 | 2014 |
| Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites DJ Xiao, ED Bloch, JA Mason, WL Queen, MR Hudson, N Planas, ... Nature chemistry 6 (7), 590-595, 2014 | 459 | 2014 |
| Using nature’s blueprint to expand catalysis with Earth-abundant metals RM Bullock, JG Chen, L Gagliardi, PJ Chirik, OK Farha, CH Hendon, ... Science 369 (6505), eabc3183, 2020 | 454 | 2020 |
| Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting N Hanikel, X Pei, S Chheda, H Lyu, WS Jeong, J Sauer, L Gagliardi, ... Science 374 (6566), 454-459, 2021 | 444 | 2021 |
| Cerium metal–organic framework for photocatalysis XP Wu, L Gagliardi, DG Truhlar Journal of the American Chemical Society 140 (25), 7904-7912, 2018 | 416 | 2018 |
| Local properties of quantum chemical systems: The LoProp approach L Gagliardi, R Lindh, G Karlström The Journal of chemical physics 121 (10), 4494-4500, 2004 | 397 | 2004 |
| Ab initio carbon capture in open-site metal–organic frameworks AL Dzubak, LC Lin, J Kim, JA Swisher, R Poloni, SN Maximoff, B Smit, ... Nature chemistry 4 (10), 810-816, 2012 | 372 | 2012 |
| Are Zr 6-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse JE Mondloch, MJ Katz, N Planas, D Semrouni, L Gagliardi, JT Hupp, ... Chemical communications 50 (64), 8944-8946, 2014 | 371 | 2014 |
| Methane oxidation to methanol catalyzed by Cu-oxo clusters stabilized in NU-1000 metal–organic framework T Ikuno, J Zheng, A Vjunov, M Sanchez-Sanchez, MA Ortuño, DR Pahls, ... Journal of the American Chemical Society 139 (30), 10294-10301, 2017 | 370 | 2017 |
| Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond L Gagliardi, BO Roos Nature 433 (7028), 848-851, 2005 | 361 | 2005 |
| Reaching the maximum multiplicity of the covalent chemical bond BO Roos, AC Borin, L Gagliardi ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH- 46 (9), 1469, 2007 | 355 | 2007 |
| Sintering-resistant single-site nickel catalyst supported by metal–organic framework Z Li, NM Schweitzer, AB League, V Bernales, AW Peters, AB Getsoian, ... Journal of the American Chemical Society 138 (6), 1977-1982, 2016 | 344 | 2016 |
| Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery AS Rosen, SM Iyer, D Ray, Z Yao, A Aspuru-Guzik, L Gagliardi, ... Matter 4 (5), 1578-1597, 2021 | 339 | 2021 |
| A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans‐Bent versus Linear Geometry M Brynda, L Gagliardi, PO Widmark, PP Power, BO Roos Angewandte Chemie 118 (23), 3888-3891, 2006 | 322 | 2006 |
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