Quantum chemistry articles within Nature Communications

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  • Article
    | Open Access

    Malakar et al. investigate the photochemical dynamics in the isomerization of bacteriorhodopsin light and dark-adapted forms and in the first photocycle intermediate, K. The results prompt a reevaluation of the counter ion model, revealing that a different protonation then that shown in the classic quadrupole so far considered must be employed to account for the experimental data.

    • Partha Malakar
    • , Samira Gholami
    •  & Sanford Ruhman

  • Article
    | Open Access

    Dressing is a concept used to describe moderately interacting electrons. Here authors present the notion of dressed spin-orbit 3/2 moments and how this picture breaks down with increasing electronic interactions across group-5 lacunar spinel magnets.

    • Thorben Petersen
    • , Pritam Bhattacharyya
    •  & Liviu Hozoi

  • Article
    | Open Access

    It is often assumed that systems that can be analyzed accurately via mean-field theory would not be worth looking at using quantum algorithms, given entanglement plays no key role. Here, the authors show instead that a quantum advantage can be expected for simulating the exact time evolution of such electronic systems.

    • Ryan Babbush
    • , William J. Huggins
    •  & Joonho Lee

  • Article
    | Open Access

    Variational approaches combined with machine learning are promising for solving quantum many-body problems, but they often suffer from scaling and optimization issues. Here the authors demonstrate that a stochastic representation of wavefunctions enables reducing the ground state search to standard regression.

    • Hristiana Atanasova
    • , Liam Bernheimer
    •  & Guy Cohen

  • Article
    | Open Access

    The extent of problems in quantum chemistry for which quantum algorithms could provide a speedup is still unclear, as well as the kind of speedup one should expect. Here, the authors look at the problem of ground state energy estimation, and gather theoretical and numerical evidence for the fact that an exponential quantum advantage is unlikely for generic problems of interest.

    • Seunghoon Lee
    • , Joonho Lee
    •  & Garnet Kin-Lic Chan

  • 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

    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

    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

    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

    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

    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

    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

    Protonated water species have been the subject of numerous experimental and computational studies. Here the authors provide a nearly complete assignment of the experimental IR spectrum of the H+(H2O)21 water cluster based on high-level wavefunction theory and anharmonic vibrational quasi-degenerate perturbation theory.

    • Jinfeng Liu
    • , Jinrong Yang
    •  & Xiao He

  • Article
    | Open Access

    Machine learning faces challenges in catalyst design due to its black-box nature. Here, the authors develop a theory-infused neural network approach that integrates deep learning algorithms with the well-established d-band theory of chemisorption for reactivity prediction of transition-metal surfaces.

    • Shih-Han Wang
    • , Hemanth Somarajan Pillai
    •  & Hongliang Xin

  • Article
    | Open Access

    Quantum mechanical calculations of molecular ionized states are computationally quite expensive. This work reports a successful extension of a previous deep-neural networks approach towards transferable neural-network models for predicting multiple properties of open shell anions and cations.

    • Roman Zubatyuk
    • , Justin S. Smith
    •  & Olexandr Isayev

  • Article
    | Open Access

    The concept of delocalization, resonance and aromaticity are commonly discussed within electronic structure frameworks relying on specific wave function expansions. Here the authors propose a redefinition of these concepts from first-principles by investigating saddle points of the all-electron probability density.

    • Leonard Reuter
    •  & Arne Lüchow

  • Article
    | Open Access

    Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling for cooperative efforts solving this conundrum.

    • Yasmine S. Al-Hamdani
    • , Péter R. Nagy
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    Connecting conformational dynamics and epistasis has so far been limited to a few proteins and a single fitness trait. Here, the authors provide evidence of positive epistasis on multiple catalytic traits in the evolution and dynamics of engineered cytochrome P450 monooxygenase, offering insights for in silico protein design.

    • Carlos G. Acevedo-Rocha
    • , Aitao Li
    •  & Manfred T. Reetz

  • Article
    | Open Access

    Colloidal CdSe nanocrystals hold great promise in applications due to their tunable optical spectrum. Using hybrid time-dependent density functional theory, the authors show that colloidal CdSe nanocrystals are inherently defective with a low energy spectrum dominated by dark, surface-associated excitations.

    • Tamar Goldzak
    • , Alexandra R. McIsaac
    •  & Troy Van Voorhis

  • Article
    | Open Access

    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

  • Article
    | Open Access

    Despite the importance of neural-network quantum states, representing fermionic matter is yet to be fully achieved. Here the authors map fermionic degrees of freedom to spin ones and use neural-networks to perform electronic structure calculations on model diatomic molecules to achieve chemical accuracy.

    • Kenny Choo
    • , Antonio Mezzacapo
    •  & Giuseppe Carleo

  • Article
    | Open Access

    Photoabsorption is a fundamental process that leads to changes in the electron density in matter. Here, the authors show a direct measurement of the distribution of electron density when a cyclohexadine molecule is excited by pulsed UV radiation and probed by a time delayed X-ray pulse generated at LCLS.

    • Haiwang Yong
    • , Nikola Zotev
    •  & Peter M. Weber

  • 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

    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

    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

    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

    Manipulation of the photochemistry of molecules is traditionally achieved through synthetic chemical modifications. Here the authors use computational photochemistry to show how to control azobenzene photoisomerization through hybrid light–molecule states (polaritons).

    • J. Fregoni
    • , G. Granucci
    •  & S. Corni

  • Article
    | Open Access

    Myoglobin bound to carbon monoxide undergoes an ultrafast light-induced reaction, which ends up in a photolyzed carbon monoxide and a spin transition of the iron center. Here, the authors employ quantum wavepacket dynamics to show that photolysis precedes the spin transition, a mechanism dominated by strong electron-nuclear couplings.

    • Konstantin Falahati
    • , Hiroyuki Tamura
    •  & Miquel Huix-Rotllant

  • Article
    | Open Access

    With the rapid development of quantum computers, quantum machine learning approaches are emerging as powerful tools to perform electronic structure calculations. Here, the authors develop a quantum machine learning algorithm, which demonstrates significant improvements in solving quantum many-body problems.

    • Rongxin Xia
    •  & Sabre Kais

  • Article
    | Open Access

    Paramagnetic metal clusters with large ground spin states often possess attractive magnetic behaviors for information storage or solid-state cooling applications. Here, the authors design a giant {Ni21Gd20} cage, which using quantum monte carlo simulations they predict to possess a spin ground state approaching S = 91.

    • Wei-Peng Chen
    • , Jared Singleton
    •  & Yan-Zhen Zheng

  • Article
    | Open Access

    Despite being essential to organic chemistry, the curly arrow notation of reaction mechanisms has been treated with suspicion due to its unclear connection with quantum mechanics. Here, the authors show that analysis of wavefunction 'tiles' along a reaction coordinate reveals the electron motion depicted by curly arrows.

    • Yu Liu
    • , Philip Kilby
    •  & Timothy W. Schmidt

  • Article
    | Open Access

    Carotenoids harvest energy from light and transfer it to chlorophylls during photosynthesis. Here, Feng et al. perform ab initio calculations on excited-state dynamics and simulated 2D electronic spectrum of carotenoids, supporting the existence of a new excited state in carotenoids.

    • Jin Feng
    • , Chi-Wei Tseng
    •  & Yuchen Ma

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