Laura Gagliardi
Laura Gagliardi
在 的电子邮件经过验证 - 首页
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
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
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
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of and systems
PÅ Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi
The Journal of chemical physics 128 (20), 204109, 2008
Oxidation of ethane to ethanol by N 2 O 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
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
Quantum chemical calculations show that the uranium molecule U 2 has a quintuple bond
L Gagliardi, BO Roos
Nature 433 (7028), 848-851, 2005
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 International Edition 45 (23), 3804-3807, 2006
Reaching the maximum multiplicity of the covalent chemical bond
BO Roos, AC Borin, L Gagliardi
Angewandte Chemie International Edition 46 (9), 1469-1472, 2007
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
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
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
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
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
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
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
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
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
Metal–organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000-and UiO-66-supported iridium complexes
D Yang, SO Odoh, TC Wang, OK Farha, JT Hupp, CJ Cramer, L Gagliardi, ...
Journal of the American Chemical Society 137 (23), 7391-7396, 2015
Quantum-chemical characterization of the properties and reactivities of metal–organic frameworks
SO Odoh, CJ Cramer, DG Truhlar, L Gagliardi
Chemical reviews 115 (12), 6051-6111, 2015
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