When Is a Bond Broken? The Polarizability Perspective
Hait, Diptarka, Head‐Gordon, Martin
Published in Angewandte Chemie International Edition (13.11.2023)
Published in Angewandte Chemie International Edition (13.11.2023)
Get full text
Journal Article
Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)‐Cyclobutadiene Complex
Wong, Zeng Rong, Schramm, Tim K., Loipersberger, Matthias, Head‐Gordon, Martin, Toste, F. Dean
Published in Angewandte Chemie (International ed.) (23.05.2022)
Published in Angewandte Chemie (International ed.) (23.05.2022)
Get full text
Journal Article
Identification of the strong Brønsted acid site in a metal–organic framework solid acid catalyst
Trickett, Christopher A., Osborn Popp, Thomas M., Su, Ji, Yan, Chang, Weisberg, Jonathan, Huq, Ashfia, Urban, Philipp, Jiang, Juncong, Kalmutzki, Markus J., Liu, Qingni, Baek, Jayeon, Head-Gordon, Martin P., Somorjai, Gabor A., Reimer, Jeffrey A., Yaghi, Omar M.
Published in Nature chemistry (01.02.2019)
Published in Nature chemistry (01.02.2019)
Get full text
Journal Article
Catalytic Upgrading of Biomass-Derived Methyl Ketones to Liquid Transportation Fuel Precursors by an Organocatalytic Approach
Sankaranarayanapillai, Shylesh, Sreekumar, Sanil, Gomes, Joseph, Grippo, Adam, Arab, George E., Head-Gordon, Martin, Toste, F. Dean, Bell, Alexis T.
Published in Angewandte Chemie International Edition (07.04.2015)
Published in Angewandte Chemie International Edition (07.04.2015)
Get full text
Journal Article
Electron Donation in the Water-Water Hydrogen Bond
Khaliullin, Rustam Z., Bell, Alexis T., Head-Gordon, Martin
Published in Chemistry : a European journal (12.01.2009)
Published in Chemistry : a European journal (12.01.2009)
Get full text
Journal Article
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
Mardirossian, Narbe, Head-Gordon, Martin
Published in Journal of chemical theory and computation (13.09.2016)
Published in Journal of chemical theory and computation (13.09.2016)
Get full text
Journal Article
Siloxyaluminate and Siloxygallate Complexes as Models for Framework and Partially Hydrolyzed Framework Sites in Zeolites and Zeotypes
Dombrowski, James P., Ziegler, Micah S., Phadke, Neelay M., Mansoor, Erum, Levine, Daniel S., Witzke, Ryan J., Head‐Gordon, Martin, Bell, Alexis T., Tilley, T. Don
Published in Chemistry : a European journal (04.01.2021)
Published in Chemistry : a European journal (04.01.2021)
Get full text
Journal Article
Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study
Wu, Eric C, Ge, Qinghui, Arsenault, Eric A, Lewis, Nicholas H. C, Gruenke, Natalie L, Head-Gordon, Martin J, Fleming, Graham R
Published in Physical chemistry chemical physics : PCCP (03.07.2019)
Published in Physical chemistry chemical physics : PCCP (03.07.2019)
Get full text
Journal Article
An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
Distasio, Robert A., Steele, Ryan P., Rhee, Young Min, Shao, Yihan, Head‐Gordon, Martin
Published in Journal of computational chemistry (15.04.2007)
Published in Journal of computational chemistry (15.04.2007)
Get full text
Journal Article
Generalized Unitary Coupled Cluster Wave functions for Quantum Computation
Lee, Joonho, Huggins, William J, Head-Gordon, Martin, Whaley, K. Birgitta
Published in Journal of chemical theory and computation (08.01.2019)
Published in Journal of chemical theory and computation (08.01.2019)
Get full text
Journal Article
Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model
Goodpaster, Jason D, Bell, Alexis T, Head-Gordon, Martin
Published in The journal of physical chemistry letters (21.04.2016)
Published in The journal of physical chemistry letters (21.04.2016)
Get full text
Journal Article