In-situ probing the near-surface structural thermal stability of high-nickel layered cathode materials

VMD: Visual molecular dynamics

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Natural Sciences, Biophysics, Physics +12

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations

Natural Sciences, Chemistry, Physics +16

Comparison of the structural and electrochemical properties of layered Li[NixCoyMnz]O2 (x = 1/3, 0.5, 0.6, 0.7, 0.8 and 0.85) cathode material for lithium-ion batteries

Hyung‐Joo Noh, Sungjune Youn, Chong Seung Yoon et al. · Journal of Power Sources · 2013 · 2.2K citations

Natural Sciences, Materials Engineering, Materials Science +16