Theoretical chemistry articles within Nature Communications

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  • Article
    | Open Access

    An accurate ab initio calculation of molecules is fundamental to chemical and physical sciences. Here, the authors integrate a neural-network wavefunction into the fixed-node diffusion Monte Carlo, resulting in accurate calculations of a diverse range of systems, offering insights into complex many-body electronic wave functions.

    • Weiluo Ren
    • , Weizhong Fu
    •  & Ji Chen

  • Article
    | Open Access

    Here, the authors present a resonance theory to describe the bonding configuration of flat boron materials without quantum calculation. Like aromaticity theory in carbon, it allows to intuitively understand the stability and properties of boron-related materials

    • Lu Qiu
    • , Xiuyun Zhang
    •  & Feng Ding

  • Article
    | Open Access

    Nanobowls represent building blocks of fullerenes and nanotubes as detected in combustion systems and deep space, but their formation mechanisms in these environments have remained elusive. Here, the authors explore the gas-phase formation of benzocorannulene and beyond to the C40 nanobowl.

    • Lotefa B. Tuli
    • , Shane J. Goettl
    •  & Ralf I. Kaiser

  • Article
    | Open Access

    Singlet fission is recognized as an enabling process for next-generation solar cells. Here the authors design a molecular system where specific spin sub-levels can be initialized to produce a highly entangled state and demonstrate that the coherence between magnetic sub-levels of that state is preserved at higher temperatures than those encountered in conventional superconducting quantum hardware.

    • Ryan D. Dill
    • , Kori E. Smyser
    •  & Joel D. Eaves

  • Article
    | Open Access

    The quantum properties of hydrogen atoms in zeolite-catalyzed reactions are generally neglected due to high computational costs. Here, the authors leverage machine learning to derive accurate quantum kinetics for proton transfer reactions in heterogeneous catalysis.

    • Massimo Bocus
    • , Ruben Goeminne
    •  & Veronique Van Speybroeck

  • Article
    | Open Access

    The integrated CO2 capture and conversion (iCCC) technology has been booming for carbon neutrality. Here the authors optimized the Ni–CaO composite catalyst to promote iCCC involving consecutive high-temperature Calcium-looping and dry reforming of methane and illustrated their synergistic promotions at the suitable catalyst interface.

    • Bin Shao
    • , Zhi-Qiang Wang
    •  & Jun Hu

  • Article
    | Open Access

    DFT simulations may be inaccurate in modeling aqueous systems, with results depending on the choice of the exchange-correlation functional. Here, the authors present an integrative method called HF-r2SCAN-DC4 that provides near chemical accuracy in electronic structure information not only for pure water but also for molecules dissolved in it

    • Suhwan Song
    • , Stefan Vuckovic
    •  & Kieron Burke

  • Article
    | Open Access

    Electrochemical conversion of ammonia to nitrogen has important energy and environmental applications but is hindered by lack of efficient electrocatalysts. Here the authors use quantum chemistry and machine learning to gain insights into the reaction mechanism and accelerate the design of highly active Ir-free trimetallic catalysts.

    • Hemanth Somarajan Pillai
    • , Yi Li
    •  & Hongliang Xin

  • Article
    | Open Access

    Deep neural networks can learn and represent nearly exact electronic ground states. Here, the authors advance this approach to excited states, achieving high accuracy across a range of atoms and molecules, opening up the possibility to model many excited-state processes.

    • M. T. Entwistle
    • , Z. Schätzle
    •  & F. Noé

  • Article
    | Open Access

    Electrocatalytic denitrification is a sustainable route for nitric oxide removal. However, transition metals consistently show low N2 selectivity while high N2O selectivity. Here the authors study the reaction phase diagram and kinetics over varying catalysts to understand the selectivity for NO electroreduction.

    • Huan Li
    • , Jun Long
    •  & Jianping Xiao

  • Article
    | Open Access

    Three decades of research in molecular nanomagnets have enabled the preparation of compounds displaying magnetic memory at liquid nitrogen temperature. Here, the authors provide an innovative framework for the design of molecular magnets based on data mining, and develop an interactive dashboard to visualize the dataset.

    • Yan Duan
    • , Lorena E. Rosaleny
    •  & Alejandro Gaita-Ariño

  • Article
    | Open Access

    A unified picture of the electronic relaxation dynamics of ionized liquid water remains elusive despite decades of study. Here, the authors use few-cycle optical pump-probe spectroscopy and ab initio quantum dynamics to unambiguously identify a new transient intermediate in the relaxation pathway.

    • Pei Jiang Low
    • , Weibin Chu
    •  & Zhi-Heng Loh

  • Article
    | Open Access

    Adding prior experimentally or theoretically obtained knowledge to the training of recurrent neural networks may be challenging due to their feedback nature with arbitrarily long memories. The authors propose a path sampling approach that allows to include generic thermodynamic or kinetic constraints for learning of time series relevant to molecular dynamics and quantum systems.

    • Sun-Ting Tsai
    • , Eric Fields
    •  & Pratyush Tiwary

  • Article
    | Open Access

    The tremendous application of carbonylation reaction requires the elaborate explanation to reaction mechanism. Here the authors propose a charge-separation driven mechanism of methyl acetate formation via acylium ion intermediate in mordenite zeolite by an integrated reaction/diffusion kinetics model during the dimethyl ether carbonylation.

    • Wei Chen
    • , Karolina A. Tarach
    •  & Anmin Zheng

  • Article
    | Open Access

    Density functional theory provides a formal map from the electron density to all observables of interest of a many-body system; however, maps for electronic excited states are unknown. Here, the authors demonstrate a data-driven machine learning approach for constructing multistate functionals.

    • Yuanming Bai
    • , Leslie Vogt-Maranto
    •  & William J. Glover

  • Article
    | Open Access

    Accurately computed chemisorption energies are essential for modeling catalytic conversions in heterogeneous catalysis, but are challenging to obtain. Here authors combine two approaches to improve this situation: standard DFT applied to the extended system, and small cluster models that can be treated with higher-level computational techniques to improve the description of chemical bonding.

    • Rafael B. Araujo
    • , Gabriel L. S. Rodrigues
    •  & Lars G. M. Pettersson

  • Article
    | Open Access

    Fluorescent proteins that self-assemble and localize in the neuron membrane are vital in neurosciences, particularly in optogenetics applications. Here the authors present a quantum-mechanics/molecular mechanics model for the photoisomerization of the natural highly fluorescent Neorhodopsin, explaining the highly fluorescent quantum yield that could lead to effective visualization of neural signals.

    • Riccardo Palombo
    • , Leonardo Barneschi
    •  & Massimo Olivucci

  • Article
    | Open Access

    Arch-3 rhodopsin variants are common fluorescent reporters of neuronal activity. Here, the authors show with quantum chemical modelling that a set of these proteins reveals a direct proportionality between their observed fluorescence intensity and the stability of an exotic excited-state diradical intermediate.

    • Leonardo Barneschi
    • , Emanuele Marsili
    •  & Massimo Olivucci

  • Article
    | Open Access

    The Zundel [H(H2O)2]+ and Eigen [H(H2O)4]+ cations exhibit radicallly different infrared spectra and are the limiting dynamical structures involved in proton mobility in liquid water. Here, the authors find through quantum dynamics simulations that two polarized water molecules and a proton suffice to explain the key spectroscopic features connected to proton mobility for both species.

    • Markus Schröder
    • , Fabien Gatti
    •  & Oriol Vendrell

  • Article
    | Open Access

    Atmosphere aerosol nucleation contributes to climate change, air pollution, and human health, however the mechanisms are complex and elusive. Here the authors propose a general workflow based on deep neural network-based force field, paving the way towards fully ab initio simulation of atmospheric aerosol nucleation.

    • Shuai Jiang
    • , Yi-Rong Liu
    •  & Wei Huang

  • Article
    | Open Access

    Aqueous CO2 under nanoconfinement is of great importance to the carbon storage and transport in Earth. Here, the authors apply ab initio molecular dynamics simulations to study the effects of confinement and interfaces, and show that that CO(aq) reacts more in nanoconfinement than in bulk.

    • Nore Stolte
    • , Rui Hou
    •  & Ding Pan

  • Article
    | Open Access

    Energy transfer between the electromagnetic field and atoms or molecules is fundamentally interesting. Here the authors demonstrate stepwise energy transfer between broadband mid-infrared optical pulses and vibrating methylsulfonylmethane molecules in aqueous solution.

    • Martin T. Peschel
    • , Maximilian Högner
    •  & Ioachim Pupeza

  • Article
    | Open Access

    CO2 reduction rate shows a strong dependence on alkali metal cation identity but a unified molecular picture for underlying mechanism requires further investigation. Using advanced molecular simulations and experimental kinetic studies, here the authors establish a unified mechanism for cation-coupled electron transfer.

    • Seung-Jae Shin
    • , Hansol Choi
    •  & Chang Hyuck Choi

  • Article
    | Open Access

    This study demonstrates how reaction network characterization can be performed on heterogeneous catalytic surfaces predictively, rather than retrospectively, using automated exploration algorithms on an ethylene oligomerization exemplar reaction.

    • Qiyuan Zhao
    • , Yinan Xu
    •  & Brett M. Savoie

  • Article
    | Open Access

    Photoluminescent gold clusters have unique chemical and physical properties based on their perturbed electronic structures. Here, the authors report the synthesis of carbon-centered Au(I)-Ag(I) clusters with high phosphorescence quantum yields using N-heterocyclic carbene ligands.

    • Zhen Lei
    • , Mizuki Endo
    •  & Mitsuhiko Shionoya

  • Article
    | Open Access

    Chemical functionalization of the sidewalls of single-wall carbon nanotubes (SWCNTs) is an emerging route to introduce fluorescent quantum defects and tailor the emission properties. Here, authors demonstrate that spin-selective photochemistry diversifies SWCNT emission tunability by controlling the morphology of the emitting sites.

    • Yu Zheng
    • , Yulun Han
    •  & Sergei Tretiak

  • Article
    | Open Access

    Base-induced elimination (E2) and bimolecular nucleophilic substitution (SN2) are of significant importance in physical organic chemistry. Here, the authors show that the competing factor of E2 as opposed to steric hindrance determines the low reactivity of SN2 in the F− + (CH3)3CI reaction.

    • Xiaoxiao Lu
    • , Chenyao Shang
    •  & Dong H. Zhang

  • Article
    | Open Access

    Polysulfur compounds have been ascribed as the unknown near-UV absorbers in Venusian atmosphere and play a key role in the sulfur chemical cycle of this planet. Here, authors establish their production from (SO)2 on the grounds of quantifications of photochemical and thermal pathways involved in the sulfur chemical cycle of the planet.

    • Antonio Francés-Monerris
    • , Javier Carmona-García
    •  & Daniel Roca-Sanjuán

  • Article
    | Open Access

    Hybrid light-matter states formed in the strong light-matter coupling regime can alter the molecular ground-state reactivity. Here, Li et al. computationally demonstrate that pumping a collection of solvent molecules forming hybrid vibrational light-matter states in an optical cavity can excite solute molecules to very high excited states.

    • Tao E. Li
    • , Abraham Nitzan
    •  & Joseph E. Subotnik

  • Article
    | Open Access

    The reasons for which many low-coordinate complexes exhibit bent geometry, rather than a higher symmetry, are still under debate. Here, the authors use high-pressure crystallography to examine whether low-coordinate f-block molecules become more planar or pyramidal under pressure; which happens is dictated by the dipole moment of the complex and the volume of the planar form.

    • Amy N. Price
    • , Victoria Berryman
    •  & Polly L. Arnold

  • Article
    | Open Access

    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

  • Article
    | Open Access

    Here the authors propose a crystal thermodynamics framework describing the tensor stress induced phase transformations in solids based on nonlinear elasticity and first principles calculations. The proposed approach enables balanced design of high-strength, high-ductility materials.

    • A. S. L. Subrahmanyam Pattamatta
    •  & David J. Srolovitz

  • Article
    | Open Access

    Generative models for the novo molecular design attract enormous interest for exploring the chemical space. Here the authors investigate the application of chemical language models to challenging modeling tasks demonstrating their capability of learning complex molecular distributions.

    • Daniel Flam-Shepherd
    • , Kevin Zhu
    •  & Alán Aspuru-Guzik

  • Article
    | Open Access

    Exploration of metastable phases of a given elemental composition is a data-intensive task. Here the authors integrate first-principles atomistic simulations with machine learning and high-performance computing to allow a rapid exploration of the metastable phases of carbon.

    • Srilok Srinivasan
    • , Rohit Batra
    •  & Subramanian K.R.S. Sankaranarayanan

  • Article
    | Open Access

    Developing theoretical frameworks to predict new polymorphs is highly desirable. Here the authors present an ab initio based force-field approach for crystal structure prediction offering a dramatic computational speed-up over fully ab initio schemes.

    • Rahul Nikhar
    •  & Krzysztof Szalewicz

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