Theoretical chemistry articles within Nature Communications

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  • Article
    | Open Access

    Hyperconjugative aromaticity combines the concepts of hyperconjugation and aromaticity and explains cyclopentadiene stability. Here, the authors demonstrate extended hyperconjugative aromaticity in a metallated indole ring, which shows extended electron conjugation due to the dual hyperconjugation.

    • Kui Xiao
    • , Yu Zhao
    •  & Liang Zhao

  • Article
    | Open Access

    Quantum interference can be used to control electronic transport with high sensitivity at the nanoscale. Pal et al. show that without the need for magnetic materials, quantum interference can also filter spin transport approaching the limit of ideal spin-polarized ballistic transport in molecular junctions.

    • Atindra Nath Pal
    • , Dongzhe Li
    •  & Oren Tal

  • Article
    | Open Access

    Quantum interference effects remain elusive in halide perovskite materials. Here Zheng et al. reveal the atomic origin of the conductance features in the single perovskite quantum dot junctions, and present direct evidence of the room-temperature quantum interference effects.

    • Haining Zheng
    • , Songjun Hou
    •  & Wenjing Hong

  • Article
    | Open Access

    Studies on reactions between cold molecular ions and neutral atoms provide insights into intermolecular interactions. Here the authors explore the kinetics and dynamics of charge-transfer collisions between the cold N\({}_{2}^{+}\) and O\({}_{2}^{+}\) ions and neutral Rb atoms and discuss the role of long- and short-range effects.

    • Alexander D. Dörfler
    • , Pascal Eberle
    •  & Stefan Willitsch

  • Article
    | Open Access

    Understanding the dynamic evolution of the catalysts’ structure under reaction conditions is crucial in heterogeneous catalysis. Here the authors use ab initio molecular dynamics simulations to show an anomalous decrease in reaction free energies and barriers on dynamical sub-nanometer Au clusters supported on MgO(001).

    • Juan-Juan Sun
    •  & Jun Cheng

  • Article
    | Open Access

    Carbon dioxide is a desired feedstock for platform molecules, such as carbon monoxide and higher hydrocarbons, but needs improved catalysts. Here, the authors use a combined theoretical and experimental approach to tune the activity and selectivity of CO2 conversion over nickel towards desired products.

    • Charlotte Vogt
    • , Matteo Monai
    •  & Bert M. Weckhuysen

  • Article
    | Open Access

    Machine-learning approaches based on DFT computations can greatly enhance materials discovery. Here the authors leverage existing large DFT-computational data sets and experimental observations by deep transfer learning to predict the formation energy of materials from their elemental compositions with high accuracy.

    • Dipendra Jha
    • , Kamal Choudhary
    •  & Ankit Agrawal

  • Article
    | Open Access

    The properties of water under confinement are significantly altered with respect to the bulk phase. Here the authors use infrared spectroscopy and many-body molecular dynamics simulations to show the structure and dynamics of confined water as a function of relative humidity within a metal-organic framework.

    • Adam J. Rieth
    • , Kelly M. Hunter
    •  & Francesco Paesani

  • Article
    | Open Access

    While main group elements possess four valence orbitals that are accessible for bonding, quadruple bonding to main group elements is very rarely observed. Here the authors report that boron is able to form four bonding interactions with iron in the BFe(CO)3- anion complex.

    • Chaoxian Chi
    • , Jia-Qi Wang
    •  & Jun Li

  • Article
    | Open Access

    While aluminosilicate zeolites are of interest for many applications, the affect of water on zeolite stability in mild aqueous conditions has yet to be established. Here, using ab initio calculations and NMR spectroscopy, the authors show that covalent bonds in the zeolite chabazite are labile when in contact with neutral liquid water.

    • Christopher J. Heard
    • , Lukas Grajciar
    •  & Russell E. Morris

  • Article
    | Open Access

    Strong coupling of molecular vibrations to an optical cavity may catalyze thermally activated reactions, showcasing the potential of polariton chemistry. Here, the authors provide a theoretical framework explaining the chemical kinetics deriving from transit through polaritonic and dark states.

    • Jorge A. Campos-Gonzalez-Angulo
    • , Raphael F. Ribeiro
    •  & Joel Yuen-Zhou

  • Article
    | Open Access

    Practical calculations of molecular inelastic collisions are computationally very demanding. Here the authors use full-dimensional quantum scattering to calculate energy transfer probabilities in inelastic collision between hydrogen fluoride molecules successfully checked by available experimental vibrational quenching rate.Practical calculations of molecular inelastic collisions are computationally very demanding. Here the authors use full-dimensional quantum scattering to calculate energy transfer probabilities in inelastic collision between hydrogen fluoride molecules successfully checked by available experimental vibrational quenching rate.

    • Dongzheng Yang
    • , Jing Huang
    •  & Daiqian Xie

  • Article
    | Open Access

    Understanding vibrational energy transfer in macromolecules has been challenging to both theory and experiment. Here the authors use non-equilibrium molecular dynamics to reveal the relationship between heat transport in a model peptide, emergent nonlinearity, and the underlying free energy landscape.

    • Justin E. Elenewski
    • , Kirill A. Velizhanin
    •  & Michael Zwolak

  • Article
    | Open Access

    The inverse DFT problem of mapping the ground-state density to its exchange correlation potential has been numerically challenging so far. Here, the authors propose an approach for an accurate solution to the inverse DFT problem, enabling the evaluation of exact exchange and correlation potential from an ab initio density.

    • Bikash Kanungo
    • , Paul M. Zimmerman
    •  & Vikram Gavini

  • Article
    | Open Access

    Single-atom catalysts are widely investigated heterogeneous catalysts; however, the identification of the local environment of single atoms under experimental conditions is still challenging. Here, the authors clearly demonstrate that Rh single atoms adapt their local coordination and reactivity in response to various redox conditions.

    • Yan Tang
    • , Chithra Asokan
    •  & Philippe Sautet

  • Article
    | Open Access

    In single-atom catalysts (SACs), little is known about how the coordination structure of single atoms affects the catalytic performance. Here, the authors discover that in Pt1/Fe2O3 SAC, the coordination number of the first shell Pt-O is well correlated with the Pt electronic property and the hydrogenation activity.

    • Yujing Ren
    • , Yan Tang
    •  & Tao Zhang

  • Article
    | Open Access

    Ultrafast photo-induced processes in complex systems require theoretical models and their experimental validation which are still lacking. Here the authors investigate singlet fission in a pentacene dimer by a combined experimental and theoretical approach providing a real-time visualisation of the process.

    • Christoph Schnedermann
    • , Antonios M. Alvertis
    •  & Andrew J. Musser

  • Article
    | Open Access

    Controlling selectivity between homochiral and heterochiral reaction pathways on surfaces is intriguing but challenging. Here, the authors demonstrate strategies in steering the reactions of prochiral terminal alkynes between the homochiral and heterochiral pathways by tuning the precursor substituents and the kinetic parameters.

    • Tao Wang
    • , Haifeng Lv
    •  & Junfa Zhu

  • Article
    | Open Access

    The issue that whether single-atom sites possess similar catalytic properties to the interfacial sites of nanocatalysts remains unresolved. Here, the authors demonstrate a large H2O promotional effect on CO oxidation over Au single-atom sites due to their unique local atomic structure and electronic properties.

    • Shu Zhao
    • , Fang Chen
    •  & Tao Zhang

  • Article
    | Open Access

    Prediction of stable clusters based on the jellium model is limited because of the usual assumption of their spherical symmetry. Here the authors propose a symmetry adapted orbital model by quantum chemistry calculations for the prediction of stable clusters with various shapes that obey a certain periodicity.

    • Takamasa Tsukamoto
    • , Naoki Haruta
    •  & Kimihisa Yamamoto

  • Article
    | Open Access

    Composite metal-organic framework materials can display useful synergetic properties, but typically suffer from disordered interfaces. Here the authors computationally identify optimal MOF pairings, looking at specific interactions between linkers and nodes, and synthesize six single crystal MOF@MOF composites.

    • Ohmin Kwon
    • , Jin Yeong Kim
    •  & Jihan Kim

  • Article
    | Open Access

    Efficient sampling of rare events in all-atom molecular dynamics simulations remains a challenge. Here, the authors adapt the Predictive Information Bottleneck framework to sample biomolecular structure and dynamics through iterative rounds of biased simulations and deep learning.

    • Yihang Wang
    • , João Marcelo Lamim Ribeiro
    •  & Pratyush Tiwary

  • Article
    | Open Access

    Nitro(hetero) arenes are valuable intermediates in organic synthesis, therefore mild and safe methods to nitrate C-H bonds remain desirable. Here, the authors report a bench-stable, inexpensive, easy to synthesize and recyclable nitrating reagent based on saccharin, allowing for nitration of (hetero)arenes with broad scope.

    • Roxan Calvo
    • , Kun Zhang
    •  & Dmitry Katayev

  • Article
    | Open Access

    Based on computations, the authors show that voltage stability of battery electrolytes is determined not by a single component but by formation of charge transfer complexes between salt anions and solvent molecules. A physical model is proposed and validated on several common electrolyte compositions.

    • Eric R. Fadel
    • , Francesco Faglioni
    •  & Boris Kozinsky

  • Article
    | Open Access

    Allosteric GPCR modulators can achieve exquisite subtype selectivity, but the underlying mechanism is unclear. Using molecular dynamics simulations, the authors here identify a previously undetected dynamic pocket in muscarinic GPCRs that is critical for subtype selectivity of allosteric modulators.

    • Scott A. Hollingsworth
    • , Brendan Kelly
    •  & Ron O. Dror

  • Article
    | Open Access

    The structural origin of the mid-gap states responsible for the time-dependent resistance drift in phase-change materials is still under debate. Here the authors use machine learning and density functional theory to identify the structural motifs of the mid-gap defects in the prototypical Ge2Sb2Te5 phase-change alloy.

    • Konstantinos Konstantinou
    • , Felix C. Mocanu
    •  & Stephen R. Elliott

  • Article
    | Open Access

    Quantum algorithms for simulating chemical systems are limited because of the a priori assumption about the form of the target wavefunction. Here the authors present a new variational hybrid quantum-classical algorithm which allows the system being simulated to determine its own optimal state.

    • Harper R. Grimsley
    • , Sophia E. Economou
    •  & Nicholas J. Mayhall

  • Article
    | Open Access

    Computational modelling of chemical systems requires a balance between accuracy and computational cost. Here the authors use transfer learning to develop a general purpose neural network potential that approaches quantum-chemical accuracy for reaction thermochemistry, isomerization, and drug-like molecular torsions.

    • Justin S. Smith
    • , Benjamin T. Nebgen
    •  & Adrian E. Roitberg

  • Article
    | Open Access

    Despite recent advances in simulations of tip-enhanced Raman spectroscopy (TERS) under highly confined fields, a simply physical mechanism has remained elusive. Here, the authors show that single molecule TERS images can be explained by local sub-molecular density changes induced by the confined near-field during the Raman process.

    • Xing Chen
    • , Pengchong Liu
    •  & Lasse Jensen

  • Article
    | Open Access

    While ferromagnetism has been observed in an sp2 covalent-organic framework, its origin remains unclear. Here, by first-principle and tight-binding calculations, the authors identify the Lieb-lattice-like feature of the two-dimensional covalent-organic material and the Stoner mechanism responsible for its magnetic behavior.

    • Wei Jiang
    • , Huaqing Huang
    •  & Feng Liu

  • Article
    | Open Access

    It is well known that fluids become opaque at the liquid–vapor critical point, but a description of the underlying mechanical instability is still missing. Das and Green leverage nonlinear dynamics to quantify the role of chaos in the emergence of this critical phenomenon.

    • Moupriya Das
    •  & Jason R. Green

  • Article
    | Open Access

    Zeolite-catalyzed dehydration of ethanol offers promising perspectives for the sustainable production of ethene, while the initial step of ethanol dehydration is still unclear. Here, the authors report the observation of a triethyloxonium ion intermediate in ethanol dehydration to ethene on H-ZSM-5 by using solid-state NMR spectroscopy.

    • Xue Zhou
    • , Chao Wang
    •  & Feng Deng

  • Article
    | Open Access

    The origins of the different charging processes observed in graphene and boron-nitride nanofluidics are still under debate. Here, using ab-initio molecular dynamics, the authors show that hydroxide species in water exhibits physisorption on graphene but strong chemisorption on boron-nitride.

    • Benoît Grosjean
    • , Marie-Laure Bocquet
    •  & Rodolphe Vuilleumier

  • Article
    | Open Access

    Considering the large number of existing synthesised and hypothesised metal-organic frameworks, determining which materials perform best for given applications remains a challenge. Here, the authors screen the usable hydrogen uptake capacities of nearly 500,000 MOFs, and find that three frameworks outperform the current record-holder.

    • Alauddin Ahmed
    • , Saona Seth
    •  & Donald J. Siegel

  • Article
    | Open Access

    Helicenes represent key building blocks leading eventually to carbonaceous nanostructures. Here, exploiting [4]-helicene as a benchmark, the authors present a synthetic route to racemic helicenes via a vinylacetylene mediated gas phase chemistry with aryl radicals involving ring annulation.

    • Long Zhao
    • , Ralf I. Kaiser
    •  & Felix R. Fischer

  • Article
    | Open Access

    Aqueous proton-selective membranes are vital for methanol fuel cells and flow batteries, but suffer from crossover issues. Here the authors use ab initio molecular dynamics simulations to show that graphyne is an ideal candidate for a proton-selective membrane that can be tailored for methanol impermeability

    • Le Shi
    • , Ao Xu
    •  & Tianshou Zhao

  • Article
    | Open Access

    Simulating ultrafast quantum dissipation in molecular excited states is a strongly demanding computational task. Here, the authors combine tensor network simulation, entanglement renormalisation and machine learning to simulate linear vibronic models, and test the method by analysing singlet fission dynamics.

    • Florian A. Y. N. Schröder
    • , David H. P. Turban
    •  & Alex W. Chin

  • Article
    | Open Access

    Understanding how nuclear motions affect vibrational motions in molecular liquids remains challenging in modern condensed matter physics. Here the authors study the vibrational quantum effects in liquid water and show the sensitivity on the coherent evolution of OH bonds in core-excited states.

    • Vinícius Vaz da Cruz
    • , Faris Gel’mukhanov
    •  & Michael Odelius

  • Article
    | Open Access

    A number of disease-causing human transthyretin (TTR) mutations are known to lead to amyloid formation. Here the authors combine neutron crystallography, native mass spectrometry and modelling studies to characterize the T119M and S52P-TTR mutants, providing mechanistic insights into TTR amyloidosis.

    • Ai Woon Yee
    • , Matteo Aldeghi
    •  & V. Trevor Forsyth

  • Article
    | Open Access

    The synthesis of large acenes via traditional solution-chemistry routes is hindered by their poor solubility and high reactivity under ambient conditions. Here, the authors demonstrate the on-surface formation of large acenes, via visible-light-induced photo-dissociation of α-bisdiketone molecular precursors on an Au(111) substrate.

    • José I. Urgel
    • , Shantanu Mishra
    •  & Roman Fasel

  • Article
    | Open Access

    Thermally activated delayed fluorescence is a mechanism for enhancing the efficiency of organic light emitting diodes by harvesting triplet excitons, but there is still a need to design more efficient materials. Here, the authors rationally design and characterize a series of π-extended boron- and nitrogen-doped nanographenes as promising candidates.

    • Anton Pershin
    • , David Hall
    •  & Yoann Olivier

  • Article
    | Open Access

    Cis-trans lactam amide rotation is a fundamental process and its understanding might aid molecular design. Here, the authors report the synthesis and study of bicyclic lactams which undergo spin through 360 degrees as in open-chain amides, due to the occurrence of nitrogen pyramidalization.

    • Yuko Otani
    • , Xin Liu
    •  & Tomohiko Ohwada

  • Article
    | Open Access

    While the conversion of greenhouse CO2 to chemical fuels offers a promising renewable energy technology, there is a dire need for new materials. Here, authors report the largest CO2 photocathode search using a first-principles approach to identify both known and unreported candidate photocatalysts.

    • Arunima K. Singh
    • , Joseph H. Montoya
    •  & Kristin A. Persson

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