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Author Correction: The role of charge in microdroplet redox chemistry

Joseph P. Heindel
R. Allen LaCour
Teresa Head-Gordon
Amendments and CorrectionsOpen Access06 Aug 2025
Nature Communications

Volume: 16, P: 1
Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold

Supramolecular catalytic assemblies attract enormous interest due to their activity that rivals natural enzymes. Using ab initio molecular dynamics, the authors show that a gold catalyst in a Ga₄L₆12^- nanocage, while impeded by reorganization energy, is accelerated by hosting a catalytic water molecule.

Valerie Vaissier Welborn
Wan-Lu Li
Teresa Head-Gordon
ResearchOpen Access21 Jan 2020
Nature Communications

Volume: 11, P: 1-6
Publisher Correction: Computational optimization of electric fields for better catalysis design

Valerie Vaissier Welborn
Luis Ruiz Pestana
Teresa Head-Gordon
Amendments and Corrections27 Sept 2018
Nature Catalysis

Volume: 1, P: 805
Water structure and electric fields at the interface of oil droplets

Raman spectroscopy measurements of water at the interface with oil droplets show a perturbed hydrogen-bond network and evidence for a strong interfacial electric field.

Lixue Shi
R. Allen LaCour
Wei Min
Research19 Mar 2025
Nature

Volume: 640, P: 87-93
Analytical ab initio hessian from a deep learning potential for transition state optimization

Transition states are central to chemical reactions. Here, the authors derive the analytical Hessians from a neural network potential for organic reactions and yield more efficient and robust saddle point optimization than using quasi-Newton updates.

Eric C.-Y. Yuan
Anup Kumar
Samuel M. Blau
ResearchOpen Access14 Oct 2024
Nature Communications

Volume: 15, P: 1-9
The role of charge in microdroplet redox chemistry

Redox reactions exhibit different thermodynamics and kinetics in water microdroplets compared to the bulk. Here, the authors use reactive molecular dynamics to show the importance of charged reactive species in explaining reactivity under confinement.

Joseph P. Heindel
R. Allen LaCour
Teresa Head-Gordon
ResearchOpen Access30 Apr 2024
Nature Communications

Volume: 15, P: 1-10
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity

A hybrid machine learning–physics model is developed that reduces simulation cost by two orders of magnitude while retaining high ab initio accuracy, to predict free-energy transition states for hydrogen combustion reactions.

Xingyi Guan
Joseph P. Heindel
Teresa Head-Gordon
Research16 Nov 2023
Nature Computational Science

Volume: 3, P: 965-974
Can electric fields drive chemistry for an aqueous microdroplet?

Theoretical studies of the air-water interface of a water droplet show a wide distribution of strong electric fields at the surface that can make or break chemical bonds to accelerate chemical reactions over the bulk water phase.

Hongxia Hao
Itai Leven
Teresa Head-Gordon
ResearchOpen Access12 Jan 2022
Nature Communications

Volume: 13, P: 1-8
Extended experimental inferential structure determination method in determining the structural ensembles of disordered protein states

Characterising ensembles and populations of disordered structures is a challenge in structural biology. Here a Bayesian model allows solution data from NMR, fluorescence, and SAXS experiments to be synthesised in order to quantify the conformational distribution of disordered protein states.

James Lincoff
Mojtaba Haghighatlari
Teresa Head-Gordon
ResearchOpen Access09 Jun 2020
Communications Chemistry

Volume: 3, P: 1-12
The need to implement FAIR principles in biomolecular simulations

In the Big Data era, a change of paradigm in the use of molecular dynamics is required. Trajectories should be stored under FAIR (findable, accessible, interoperable and reusable) requirements to favor its reuse by the community under an open science paradigm.

Rommie E. Amaro
Johan Åqvist
Modesto Orozco
Comments & Opinion02 Apr 2025
Nature Methods

Volume: 22, P: 641-645
A benchmark dataset for Hydrogen Combustion

Xingyi Guan
Akshaya Das
Teresa Head-Gordon
ResearchOpen Access17 May 2022
Scientific Data

Volume: 9, P: 1-7
Computational optimization of electric fields for better catalysis design

The general importance of electrostatic effects on catalysis is well appreciated, but their use in catalyst design is both promising and challenging. This Perspective discusses recent progress and future directions towards computational optimization of biological and chemical catalysis in terms of electric fields and their connections to experimental catalytic systems.

Valerie Vaissier Welborn
Luis Ruiz Pestana
Teresa Head-Gordon
Reviews03 Sept 2018
Nature Catalysis

Volume: 1, P: 649-655

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