Quantum chemistry

Quantum chemistry applies quantum mechanics to the theoretical study of chemical systems. It aims, in principle, to solve the Schrödinger equation for the system under scrutiny; however, its complexity for all but the simplest of atoms or molecules requires simplifying assumptions and approximations, creating a trade-off between accuracy and computational cost.

Latest Research and Reviews

  • Research |

    The F + para-H2 → HF + H reaction is an important source of HF in interstellar clouds; however, its unusually high rate and its dynamics at low temperature are not fully understood. Now, quantum-state resolved crossed-beam scattering measurements and anion photoelectron spectroscopy have revealed that this reactivity is caused by a resonance-enhanced tunnelling effect involving a post-barrier resonance state.

    • Tiangang Yang
    • , Long Huang
    • , Chunlei Xiao
    • , Jun Chen
    • , Tao Wang
    • , Dongxu Dai
    • , Francois Lique
    • , Millard H. Alexander
    • , Zhigang Sun
    • , Dong H. Zhang
    • , Xueming Yang
    •  & Daniel M. Neumark
  • Research | | open

    Hot carrier generation via plasmon decay is an important mechanism in quantum plasmonics and is typically understood using semiclassical theory however a fully quantum method is required to properly analyse such systems. To this end, the authors develop a quantum-mechanical approach to describe the decay of quantized plasmons into hot electrons and holes.

    • Lara Román Castellanos
    • , Ortwin Hess
    •  & Johannes Lischner
  • Research | | open

    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
    • , Sebastian Eckert
    • , Marcella Iannuzzi
    • , Emelie Ertan
    • , Annette Pietzsch
    • , Rafael C. Couto
    • , Johannes Niskanen
    • , Mattis Fondell
    • , Marcus Dantz
    • , Thorsten Schmitt
    • , Xingye Lu
    • , Daniel McNally
    • , Raphael M. Jay
    • , Victor Kimberg
    • , Alexander Föhlisch
    •  & Michael Odelius

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