Laura Gagliardi

Research interests

Publications

• Carbon dioxide capture from open air using covalent organic frameworks

  Nature · 2024 · https://doi.org/10.1038/s41586-024-08080-x

• The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry

  Journal of Chemical Theory and Computation · 2023 · https://doi.org/10.1021/acs.jctc.3c00182

• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

  Physical Chemistry Chemical Physics · 2022 · https://doi.org/10.1039/d2cp02827a

• Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

  Matter · 2021 · https://doi.org/10.1016/j.matt.2021.02.015

• Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting

  Science · 2021 · https://doi.org/10.1126/science.abj0890

• Using nature’s blueprint to expand catalysis with Earth-abundant metals

  Science · 2020 · https://doi.org/10.1126/science.abc3183

• OpenMolcas: From Source Code to Insight

  Journal of Chemical Theory and Computation · 2019 · https://doi.org/10.1021/acs.jctc.9b00532

• Cerium Metal–Organic Framework for Photocatalysis

  Journal of the American Chemical Society · 2018 · https://doi.org/10.1021/jacs.8b03613

• Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework

  Journal of the American Chemical Society · 2017 · https://doi.org/10.1021/jacs.7b02936

• Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal–Organic Framework

  Journal of the American Chemical Society · 2016 · https://doi.org/10.1021/jacs.5b12515

• Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

  Accounts of Chemical Research · 2016 · https://doi.org/10.1021/acs.accounts.6b00471

• Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

  Chemical Reviews · 2015 · https://doi.org/10.1021/cr500551h

• Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

  Journal of Computational Chemistry · 2015 · https://doi.org/10.1002/jcc.24221

• Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

  Nature · 2015 · https://doi.org/10.1038/nature14327

• Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites

  Nature Chemistry · 2014 · https://doi.org/10.1038/nchem.1956

• Harnessing redox activity for the formation of uranium tris(imido) compounds

  Nature Chemistry · 2014 · https://doi.org/10.1038/nchem.2009

• Multiconfiguration Pair-Density Functional Theory

  Journal of Chemical Theory and Computation · 2014 · https://doi.org/10.1021/ct500483t

• Are Zr 6 -based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse

  Chemical Communications · 2014 · https://doi.org/10.1039/c4cc02401j

• Ab initio carbon capture in open-site metal–organic frameworks

  Nature Chemistry · 2012 · https://doi.org/10.1038/nchem.1432

• The generalized active space concept in multiconfigurational self-consistent field methods

  The Journal of Chemical Physics · 2011 · https://doi.org/10.1063/1.3611401

• The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

  The Journal of Chemical Physics · 2008 · https://doi.org/10.1063/1.2920188

• Reaching the Maximum Multiplicity of the Covalent Chemical Bond

  Angewandte Chemie International Edition · 2007 · https://doi.org/10.1002/anie.200603600

• A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans‐Bent versus Linear Geometry

  Angewandte Chemie International Edition · 2006 · https://doi.org/10.1002/anie.200600110

• Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond

  Nature · 2005 · https://doi.org/10.1038/nature03249

• On the Mechanism of the cis−trans Isomerization in the Lowest Electronic States of Azobenzene: S 0 , S 1 , and T 1

  Journal of the American Chemical Society · 2004 · https://doi.org/10.1021/ja038327y

• Local properties of quantum chemical systems: The LoProp approach

  The Journal of Chemical Physics · 2004 · https://doi.org/10.1063/1.1778131

Current projects

No projects listed.