The journal of physical chemistry letters

By George C. Schatz. 2009

Subfields: Computational Chemistry & Drug Discovery

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In Computational Chemistry & Drug Discovery

Citations in the corpus

Neural Message Passing for Quantum Chemistry (2017, neutral): “To date, most research applying machine learning to chemistry tasks (Hansen et al., 2015; Huang & von Lilienfeld, 2016; 1Google Brain 2Google 3Google DeepMind.”
Bypassing the Kohn-Sham equations with machine learning (2016, background): “A few applications involve ﬁnding potential energy surfaces within MD simulations[15–17].”
Quantum control of molecular rotation (2018, methodology): “The same control strategy can even induce molecular orientation in specific asymmetric chiral molecules whose polarizability tensor is nondiagonal in the molecular frame (Yachmenev and Yurchenko, 2016; Gershnabel and Averbukh, 2018; Tutunnikov et al., 2018).”
The ultrafast X-ray spectroscopic revolution in chemical dynamics (2018, background): “The femtosecond to picosecond dynamics and fundamental chemical reactivity in transition metal complexes is a heavily researched field due to the potential of the complexes for applications in solar energy conversion [127].”
Calculating polaron mobility in halide perovskites (2017, unknown): “Non-perturbative methods may be necessary[23, 24].”
A Performance and Cost Assessment of Machine Learning Interatomic Potentials. (2019, background): “The NNP model has shown great performance for Si[11], TiO2[40], water[41] and solid-liquid interfaces[42], metal-organic frameworks[43], and has been extended to incorporate long-range electrostatics for ionic systems such as ZnO[44] and Li3PO4[45].”
Nongeminate and Geminate Recombination in PTB7:PCBM Solar Cells (2014, background): “05 μJ/cm2 and a short delay of 10 ns to minimize nongeminate recombination during charge carrier extraction [20].”
Strong coupling between surface plasmon polaritons and emitters: a review (2014, background): “In the brief review article [175] on exciton-plasmon interactions in metal-semiconductor nanostructures the examples of studies of colloidal or epitaxial quantum dots in the weak coupling regime are numerous but in the strong coupling case there are only a few.”
Transition metal (Fe, Co, Ni, and Mn) oxides for oxygen reduction and evolution bifunctional catalysts in alkaline media (2016, background): “They have shown to be proficient bifunctional electrocatalysts on their own, and are consistently being improved, with some of the best perovskite-based electrocatalysts rivaling precious metal catalysts [113-123].”