Clarifying the quantum mechanical origin of the covalent chemical bond

por Levine, Daniel S., Head-Gordon, Martin
Publicado 2020

Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

por Mao, Yuezhi, Head-Gordon, Martin, Shao, Yihan
Publicado 2018

Quantum Chemical Modeling of Pressure‐Induced Spin Crossover in Octahedral Metal‐Ligand Complexes

por Stauch, Tim, Chakraborty, Romit, Head‐Gordon, Martin
Publicado 2019

Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals

por Manzer, Samuel F., Epifanovsky, Evgeny, Head-Gordon, Martin
Publicado 2014

Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow

por Aljama, Hassan A., Head-Gordon, Martin, Bell, Alexis T.
Publicado 2022

The rupture mechanism of rubredoxin is more complex than previously thought

por Scheurer, Maximilian, Dreuw, Andreas, Head-Gordon, Martin, Stauch, Tim
Publicado 2020

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

por Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, Head-Gordon, Teresa
Publicado 2017

Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections

por Li, Wan-Lu, Chen, Kaixuan, Rossomme, Elliot, Head-Gordon, Martin, Head-Gordon, Teresa
Publicado 2023

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

por Motta, Mario, Sung, Kevin J., Whaley, K. Birgitta, Head-Gordon, Martin, Shee, James
Publicado 2023

A computational study of CH(4) storage in porous framework materials with metalated linkers: connecting the atomistic character of CH(4) binding sites to usable capacity

por Tsivion, Ehud, Mason, Jarad A., Gonzalez, Miguel. I., Long, Jeffrey R., Head-Gordon, Martin
Publicado 2016

Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation

por Rossomme, Elliot, Hart-Cooper, William M., Orts, William J., McMahan, Colleen M., Head-Gordon, Martin
Publicado 2023

Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO(2) reduction catalysts

por Mao, Yuezhi, Loipersberger, Matthias, Kron, Kareesa J., Derrick, Jeffrey S., Chang, Christopher J., Sharada, Shaama Mallikarjun, Head-Gordon, Martin
Publicado 2020

Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

por Hoberg, Claudius, Talbot, Justin J., Shee, James, Ockelmann, Thorsten, Das Mahanta, Debasish, Novelli, Fabio, Head-Gordon, Martin, Havenith, Martina
Publicado 2023

Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces

por Li, Wan-Lu, Lininger, Christianna N., Chen, Kaixuan, Vaissier Welborn, Valerie, Rossomme, Elliot, Bell, Alexis T., Head-Gordon, Martin, Head-Gordon, Teresa
Publicado 2021

Jahn-Teller distortion and dissociation of CCl(4)(+) by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edge

por Ross, Andrew D., Hait, Diptarka, Scutelnic, Valeriu, Haugen, Eric A., Ridente, Enrico, Balkew, Mikias B., Neumark, Daniel M., Head-Gordon, Martin, Leone, Stephen R.
Publicado 2022

Correction: Jahn-Teller distortion and dissociation of CCl(4)(+) by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edge

por Ross, Andrew D., Hait, Diptarka, Scutelnic, Valeriu, Haugen, Eric A., Ridente, Enrico, Balkew, Mikias B., Neumark, Daniel M., Head-Gordon, Martin, Leone, Stephen R.
Publicado 2022

Indolo[2,3-b]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries

por Zhang, Wenhao, Walser-Kuntz, Ryan, Tracy, Jacob S., Schramm, Tim K., Shee, James, Head-Gordon, Martin, Chen, Gan, Helms, Brett A., Sanford, Melanie S., Toste, F. Dean
Publicado 2023

The Energetic Origins of Pi–Pi Contacts in Proteins

por Carter-Fenk, Kevin, Liu, Meili, Pujal, Leila, Loipersberger, Matthias, Tsanai, Maria, Vernon, Robert M., Forman-Kay, Julie D., Head-Gordon, Martin, Heidar-Zadeh, Farnaz, Head-Gordon, Teresa
Publicado 2023

Bioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen...

por Jurss, Jonah W., Khnayzer, Rony S., Panetier, Julien A., El Roz, Karim A., Nichols, Eva M., Head-Gordon, Martin, Long, Jeffrey R., Castellano, Felix N., Chang, Christopher J.
Publicado 2015

Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence

por Herbert, John M., Head-Gordon, Martin, Hratchian, Hrant P., Head-Gordon, Teresa, Amaro, Rommie E., Aspuru-Guzik, Alán, Hoffmann, Roald, Parish, Carol A., Payne, Christina M., Van Voorhis, Troy
Publicado 2022