High-Throughput Computation of Anharmonic Low-Frequency Protein Vibrations. [PDF]
J Phys Chem BSauer MA, Mondal S, Cano M, Heyden M.
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Theoretical Analysis of the <i>n</i><sub>1</sub>ν<sub>1</sub> + ν<sub>3</sub> Combination Bands in Hydrogen Bihalide Anions, XHX<sup>-</sup>, X = {F, Cl, Br, and I}. [PDF]
J Phys Chem ATan JA, Kuo JL.
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Microcanonical Rate Constants With Rice-Ramsperger-Kassel-Marcus in Eyringpy. [PDF]
J Comput ChemGómez-Heredia A, Dzib E, Merino G.
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Accurate vibrational hydrogen-bond shift predictions with multicomponent DFT. [PDF]
Chem SciGimferrer M +3 more
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Information theory and thermodynamic study of a 2D harmonic oscillator modified by inverse-square potential. [PDF]
Sci RepHsu CY +6 more
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QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group. [PDF]
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Accelerated discovery of crystalline materials with record ultralow lattice thermal conductivity via a universal descriptor. [PDF]
Nat CommunShen X +11 more
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Direct All-Atom Nonadiabatic Semiclassical Simulations for Electronic Absorption Spectroscopy of Organic Photovoltaic Non-Fullerene Acceptor in Solution. [PDF]
J Phys Chem LettLiu Z, Sun X.
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Resonance-Enhanced Multiphoton Ionization Spectrum and Computational Study of 2-Cyclopenten-1-one in Its <i>T</i><sub>1</sub>(<i>n</i>, π*) State. [PDF]
J Phys Chem ANarkiewicz-Jodko AW +4 more
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An Experimental Benchmark for the Barrier Height of an On-Surface Reaction: Hydrogen Oxidation on Pt(332). [PDF]
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