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Showing 1–12 of 12 results
Advanced filters: Author: Martin Head-Gordon Clear advanced filters

  • We examine the historical development and underlying principles of foundation models realized in language and vision, and propose how physics-infused machine learning interaction potentials could dramatically transform at scale to create transformative foundation models for chemistry and materials science.

    • Eric C.-Y. Yuan
    • Yunsheng Liu
    • Teresa Head-Gordon
    Reviews
    Nature Reviews Chemistry
    P: 1-19

  • Visualizing single-molecule reactions using electron microscopy can be difficult because of potential radiation damage from the electron beam. Now, however, it has been shown that a high-energy electron beam can be used to synthesize metallo-azafullerenes. Atomic-resolution, time-resolved transmission electron microscopy, with the help of computational calculations, is used to monitor the metal-encapsulation dynamics.

    • Helen Hoelzel
    • Sol Lee
    • Dominik Lungerich
    Research
    Nature Chemistry
    Volume: 15, P: 1444-1451

  • The theory of chemical bonding relies on arbitrary references. Here the authors report a fundamental study on the chemical bond showing that considering the binding fragments as objects in real space enables to eliminate inherent biases.

    • Ángel Martín Pendás
    • Evelio Francisco
    ResearchOpen Access
    Nature Communications
    Volume: 13, P: 1-10

  • Quantum simulations of chemistry and materials are challenging due to the complexity of correlated systems. A framework based on reconfigurable qubit architectures and digital–analogue simulations provides a hardware-efficient path forwards.

    • Nishad Maskara
    • Stefan Ostermann
    • Susanne F. Yelin
    ResearchOpen Access
    Nature Physics
    Volume: 21, P: 289-297

  • The identification of active sites in cation exchanged-zeolites is computationally highly demanding. Here the authors employ a DFT-based computational framework to identify the energetically most favorable adsorption sites in any zeolite using a systematic high-throughput approach.

    • Hassan A. Aljama
    • Martin Head-Gordon
    • Alexis T. Bell
    ResearchOpen Access
    Nature Communications
    Volume: 13, P: 1-9

  • The origin of the covalent H–H bond is understood to be driven by kinetic energy lowering. Here the authors show this is not the case for bonds between heavier elements likely due to the presence of core electrons, and that constructive quantum interference instead drives bond formation.

    • Daniel S. Levine
    • Martin Head-Gordon
    ResearchOpen Access
    Nature Communications
    Volume: 11, P: 1-8

  • Solid acid heterogeneous catalysts are widely used in industrial chemical processes, but understanding the exact molecular structures responsible for catalytic activity has proved difficult. Now, the structure of the strong Brønsted acid site for a sulfated zirconium-based metal–organic framework has been shown to consist of a specific arrangement of adsorbed water and sulfate moieties on the zirconium clusters.

    • Christopher A. Trickett
    • Thomas M. Osborn Popp
    • Omar M. Yaghi
    Research
    Nature Chemistry
    Volume: 11, P: 170-176

  • Singlet fission — the conversion of one singlet exciton into two triplet excitons, could improve the efficiency of photovoltaic devices — but its mechanism is still to be fully understood. Now, in films of TIPS-tetracene, it has been shown that the formation of the triplet pair state, which has been proposed to mediate singlet fission, is ultrafast and vibronically coherent in this endothermic fission system.

    • Hannah L. Stern
    • Alexandre Cheminal
    • Richard H. Friend
    Research
    Nature Chemistry
    Volume: 9, P: 1205-1212

  • 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 & Opinion
    Nature Methods
    Volume: 22, P: 641-645

  • The evolution of X-ray transient absorption signal in studies of ultrafast molecular dynamics is controlled by the shapes of potential energy surfaces of the associated core-excited states. The authors use experiment and theory to measure the slopes of potential energy surfaces for excitations out of the C 1s and Cl 2p shells to valence antibonding orbitals in CCl4

    • Andrew D. Ross
    • Diptarka Hait
    • Stephen R. Leone
    ResearchOpen Access
    Communications Physics
    Volume: 7, P: 1-10