| 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 | 1359 | 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 | 1017 | 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 | 552 | 2019 |
| 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 | 542 | 2004 |
| The restricted active space followed by second-order perturbation theory method: Theory and application to the study of and systems PĹ Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi The Journal of chemical physics 128 (20), 204109, 2008 | 478 | 2008 |
| 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 | 391 | 2014 |
| 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), 184102, 2020 | 389 | 2020 |
| 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 | 355 | 2014 |
| 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 | 354 | 2004 |
| Reaching the maximum multiplicity of the covalent chemical bond BO Roos, AC Borin, L Gagliardi Angewandte Chemie International Edition 46 (9), 1469-1472, 2007 | 335 | 2007 |
| Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond L Gagliardi, BO Roos Nature 433 (7028), 848-851, 2005 | 335 | 2005 |
| 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 | 330 | 2012 |
| 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 | 313 | 2006 |
| 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 | 305 | 2014 |
| 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 | 290 | 2016 |
| The Ru− Hbpp water oxidation catalyst F Bozoglian, S Romain, MZ Ertem, TK Todorova, C Sens, J Mola, ... Journal of the American Chemical Society 131 (42), 15176-15187, 2009 | 289 | 2009 |
| 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 Ortuńo, DR Pahls, ... Journal of the American Chemical Society 139 (30), 10294-10301, 2017 | 282 | 2017 |
| Defining the Proton Topology of the Zr6-Based Metal–Organic Framework NU-1000 N Planas, JE Mondloch, S Tussupbayev, J Borycz, L Gagliardi, JT Hupp, ... The Journal of Physical Chemistry Letters 5 (21), 3716-3723, 2014 | 262 | 2014 |
| Cerium metal–organic framework for photocatalysis XP Wu, L Gagliardi, DG Truhlar Journal of the American Chemical Society 140 (25), 7904-7912, 2018 | 261 | 2018 |
| The generalized active space concept in multiconfigurational self-consistent field methods D Ma, G Li Manni, L Gagliardi The Journal of chemical physics 135 (4), 044128, 2011 | 260 | 2011 |
Christopher J. CramerUL Research InstitutesVerified email at ul.org
