Nature Search

Time-resolved imaging and analysis of the electron beam-induced formation of an open-cage metallo-azafullerene

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
Research29 Jun 2023
Nature Chemistry

Volume: 15, P: 1444-1451
The role of references and the elusive nature of the chemical bond

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 Access09 Jun 2022
Nature Communications

Volume: 13, P: 1-10
Programmable simulations of molecules and materials with reconfigurable quantum processors

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 Access22 Jan 2025
Nature Physics

Volume: 21, P: 289-297
Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow

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 Access25 May 2022
Nature Communications

Volume: 13, P: 1-9
Clarifying the quantum mechanical origin of the covalent chemical bond

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 Access29 Sept 2020
Nature Communications

Volume: 11, P: 1-8
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
Identification of the strong Brønsted acid site in a metal–organic framework solid acid catalyst

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
Research19 Nov 2018
Nature Chemistry

Volume: 11, P: 170-176
Vibronically coherent ultrafast triplet-pair formation and subsequent thermally activated dissociation control efficient endothermic singlet fission

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
Research11 Sept 2017
Nature Chemistry

Volume: 9, P: 1205-1212
A benchmark dataset for Hydrogen Combustion

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

Volume: 9, P: 1-7
Measurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L_2,3- edges

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 Access13 Sept 2024
Communications Physics

Volume: 7, P: 1-10
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

Luca M. Ghiringhelli
Christian Carbogno
Matthias Scheffler
ReviewsOpen Access06 Nov 2017
npj Computational Materials

Volume: 3, P: 1-9

Search

Filter By:

Search

Quick links