Theoretical chemistry articles within Nature Communications

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  • Article
    | Open Access

    The dynamic structure of supramolecular polymers is challenging to determine both in experiments and in simulations. Here the authors use coarse-grained molecular models to provide a comprehensive analysis of the molecular communication in these complex molecular systems.

    • Martina Crippa
    • , Claudio Perego
    •  & Giovanni M. Pavan

  • Article
    | Open Access

    The authors report non-adiabatic first principles molecular dynamics to show how an achiral molecule can be converted to a chiral one upon photoexcitation. These results demonstrate the possibility of asymmetric photochemistry starting from achiral reactants.

    • Umberto Raucci
    • , Hayley Weir
    •  & Todd J. Martínez

  • Article
    | Open Access

    It is of high importance to understand the origin of single-atom Fe-N4 activity in oxygen reduction reaction. Here, the authors provide a model to understand the catalytic activity of Fe-N4 site from the spatial structure and energy level of the frontier orbitals by density functional theory calculations.

    • Kang Liu
    • , Junwei Fu
    •  & Min Liu

  • Article
    | Open Access

    The authors introduce a novel type of chemical bond termed collective bond, which is based on long-range interactions between atoms not considered to be bonded within the Lewis formalisms. Collective bonding occurs among a large family of widely used organometallics.

    • Shahin Sowlati-Hashjin
    • , Vojtěch Šadek
    •  & Cina Foroutan-Nejad

  • Article
    | Open Access

    Direct laser writing is an effective technique for fabrication of complex 3D polymer networks using ultrashort laser pulses but to date it is difficult to obtain a time-resolved microscopic picture of the printing process in operando. Here, the use molecular dynamics simulation to model direct laser writing and investigate the effect of writing condition and aspect ratio on the mechanical properties of the printed polymer network.

    • Elaheh Sedghamiz
    • , Modan Liu
    •  & Wolfgang Wenzel

  • Article
    | Open Access

    The application of photoswitches as light-responsive triggers for phase transitions of porous materials remains poorly explored. Here, the authors report a light-responsive flexible metal-organic framework which undergoes pore contraction upon combined application of light irradiation and adsorption stress via a buckling process of the framework-embedded azobenzene photoswitch.

    • Simon Krause
    • , Jack D. Evans
    •  & Ben L. Feringa

  • Article
    | Open Access

    The reaction region is commonly considered to be the direct catalyst surface. Here, the authors challenge this view and use molecular dynamics simulations to reveal a solvated hydroxide species dynamically confined in a pseudo-adsorption state at a few water layers away from the active site during oxygen reduction reaction on single atom electrocatalyst.

    • Jie-Wei Chen
    • , Zisheng Zhang
    •  & Yang-Gang Wang

  • Article
    | Open Access

    Molecules that collectively exhibit laser-like phenomena at room temperature offer exciting prospects for the future of chemical synthesis. Here, the authors study hybrid light-molecule systems that show such a laser-like state known as a vibrational polariton condensate, and theoretically observe a large effect of this state on chemical reactivity at room temperature.

    • Sindhana Pannir-Sivajothi
    • , Jorge A. Campos-Gonzalez-Angulo
    •  & Joel Yuen-Zhou

  • Article
    | Open Access

    Predicting crystal structure prior to experimental synthesis is highly desirable. Here the authors propose a machine-learning framework combining graph network and optimization algorithms for crystal structure prediction, which is about three orders of magnitude faster than DFT-based approach.

    • Guanjian Cheng
    • , Xin-Gao Gong
    •  & Wan-Jian Yin

  • Article
    | Open Access

    The current study explores by ab-initio molecular dynamics simuations the concept of hypervalency in amorphous chalcogenide materials, from which a unified conceptual framework for understanding chemical bonding, microscopic structures, and structure-property relationships is established.

    • T. H. Lee
    •  & S. R. Elliott

  • Article
    | Open Access

    The long-standing question whether ammonia dimer is hydrogen bonded is solved by first-principles quantum mechanical calculations. The authors show that the dimer is extremely fluxional, but the probability of hydrogen-bonded configurations prevails.

    • Jing Aling
    • , Krzysztof Szalewicz
    •  & Ad van der Avoird

  • Article
    | Open Access

    Modelling the growth of carbon nanoclusters in shock experiments is computationally demanding. Here the authors employ a machine-learned reactive interatomic model to perform large-scale simulations of nanocarbon formation from prototypical shocked C/O-containing precursor.

    • Rebecca K. Lindsey
    • , Nir Goldman
    •  & Sorin Bastea

  • Article
    | Open Access

    Theoretical description of light-matter coupling in the strong-coupling regime is challenging. Here the authors introduce a fully consistent ab-initio method of molecular orbital theory applicable to material systems in quantum electrodynamics environments.

    • Rosario R. Riso
    • , Tor S. Haugland
    •  & Henrik Koch

  • Article
    | Open Access

    Dissolution of minerals in water is ubiquitous in nature, its mechanism at the atomic level still under debate. Here, the authors investigate the dissolution mechanism of tricalcium silicate at early stage by ab initio molecular dynamics and metadynamics simulations.

    • Yunjian Li
    • , Hui Pan
    •  & Zongjin Li

  • Article
    | Open Access

    The reactive uptake of N2O5 to aqueous aerosol is a major loss channel for nitrogen oxides in the troposphere. Here authors report a theoretical investigation on the N2O5 uptake into aqueous aerosol and determine the hydrolysis rates by numerically solving a molecularly detailed reaction–diffusion equation.

    • Vinícius Wilian D. Cruzeiro
    • , Mirza Galib
    •  & Andreas W. Götz

  • Article
    | Open Access

    The targeted discovery of molecules with specific structural and chemical properties is an open challenge in computational chemistry. Here, the authors propose a conditional generative neural network for the inverse design of 3d molecular structures.

    • Niklas W. A. Gebauer
    • , Michael Gastegger
    •  & Kristof T. Schütt

  • Article
    | Open Access

    Pyruvic acid and its conjugate base, the pyruvate anion, are largely present in the atmosphere. Here the authors, using photoelectron imaging and quantum chemistry calculations, investigate the photochemistry of isolated pyruvate anions initiated by UVA radiation and report the formation of CO2, CO, and CH3− further decomposing into CH3 and a free electron.

    • Connor J. Clarke
    • , Jemma A. Gibbard
    •  & Basile F. E. Curchod

  • Article
    | Open Access

    For molecular magnets and qubits, coupling between vibrations and electronic spins has a strong influence on spin state lifetime. Here, Kragskow et al present direct measurements of the vibronic transitions in a molecular magnet, showing the critical role of an “envelope effect” in the spectra.

    • Jon G. C. Kragskow
    • , Jonathan Marbey
    •  & Nicholas F. Chilton

  • Article
    | Open Access

    By advanced machine learning techniques, first-principles simulations find that dissolving salt in water does not change water structure drastically. It is contrary to the notion of “pressure effect” which has been widely applied over past 25 years.

    • Chunyi Zhang
    • , Shuwen Yue
    •  & Xifan Wu

  • Article
    | Open Access

    All-organic perovskites exhibit structural tunability and solution-processability, but are disadvantaged by a lower coercive field compared to inorganic ones. Here, the authors demonstrate that modulating hydrogen bond strength in such perovskites can generate a large coercive field.

    • Hwa Seob Choi
    • , Shunning Li
    •  & Kian Ping Loh

  • Article
    | Open Access

    Chiroptical properties of amino acids are challenging to investigate in the gas phase due to the low vapor pressure of these molecules. Here the authors succeed in measuring circular dichroism active transitions and anisotropies in the ultraviolet range for several gas-phase amino acids, shedding light on the interactions between molecules and circularly polarized light that lead to chiral symmetry breaking.

    • Cornelia Meinert
    • , Adrien D. Garcia
    •  & Uwe J. Meierhenrich

  • Article
    | Open Access

    Heterogeneous catalysts coupled with non-thermal plasma are known to achieve higher reaction yields, but disentangling the gain achieved by the individual components remains challenging. Here, NO is produced from N2 and O2 in a plasma-catalytic reactor at conditions at which neither catalyst nor plasma alone is productive, providing unambiguous evidence of plasma-catalyst synergy.

    • Hanyu Ma
    • , Rakesh K. Sharma
    •  & William F. Schneider

  • Article
    | Open Access

    Reinforcement learning algorithms are emerging as powerful machine learning approaches. This paper introduces a novel machine-learning approach for learning in continuous action space and applies this strategy to the generation of high dimensional potential models for a wide variety of materials.

    • Sukriti Manna
    • , Troy D. Loeffler
    •  & Subramanian K. R. S. Sankaranarayanan

  • Article
    | Open Access

    Methods to functionalize inert C–H bonds are a critical focus of synthetic organic chemistry. In this work the authors use computations and experiments to uncover the mechanisms of palladium-catalysed C–H lactonizations in aromatic carboxylic acids, and explain the origin of an observed preference for functionalization of a C(sp3)–H bond over a C(sp2)–H bond in a recent report.

    • Li-Ping Xu
    • , Shaoqun Qian
    •  & Djamaladdin G. Musaev

  • Article
    | Open Access

    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

  • Article
    | Open Access

    Although computational simulation-based natural product syntheses are in their initial stages of development, this concept can potentially become an indispensable resource in the field of organic synthesis. Here the authors report asymmetric total syntheses of several resveratrol dimers based on a comprehensive computational simulation of their biosynthetic pathways.

    • Masaya Nakajima
    • , Yusuke Adachi
    •  & Tetsuhiro Nemoto

  • Article
    | Open Access

    Studying how the ligand design influences the bonding of f-block complexes is crucial to control their properties. Here, the authors report the preparation of Bk(III) and Ce(III) complexes featuring a terpyridyl ligand; structural, spectroscopic, electrochemical, and theoretical analysis reveal that the ligand induces unusual bonding by creating a plane of enhanced bond covalency.

    • Alyssa N. Gaiser
    • , Cristian Celis-Barros
    •  & Thomas E. Albrecht-Schönzart

  • Article
    | Open Access

    Nonphotochemical quenching (NPQ) protects photosynthetic complexes from damage due to excess light. Here the authors explore different conformations of the plant CP29 light harvesting complex, showing how protein tuning of carotenoid excitation energies and carotenoid-chlorophyll interactions account for NPQ.

    • Edoardo Cignoni
    • , Margherita Lapillo
    •  & Benedetta Mennucci

  • Article
    | Open Access

    This combined experimental and theoretical study reveals the nature of electron transfer at graphene as grown on copper. The authors find that outer-sphere electron transfer occurs adiabatically with slower kinetics for multi- than for monolayer graphene.

    • Dan-Qing Liu
    • , Minkyung Kang
    •  & Patrick R. Unwin

  • Article
    | Open Access

    Computational material design often does not account for temperature effects. The present manuscript combines quantum-mechanics based calculations with a machine-learned correction to establish a unified thermodynamics framework for accurate prediction of high temperature reaction free energies in oxides.

    • Jose Antonio Garrido Torres
    • , Vahe Gharakhanyan
    •  & Alexander Urban

  • Article
    | Open Access

    The most common oxidation state for lanthanides is +3. Here the authors use photoelectron spectroscopy and theoretical calculations to study half-sandwich complexes where a lanthanide center in the oxidation state +1 is bound to an aromatic wheel-like B82- ligand.

    • Wan-Lu Li
    • , Teng-Teng Chen
    •  & Lai-Sheng Wang

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