Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions

Solution of the Schrödinger equation by a spectral method

Michael D. Feit, J. A. Fleck, A. Steiger · Journal of Computational Physics · 1982 · 3.3K citations

Natural Sciences, Physics, Differential Equations +13

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky et al. · Molecular Physics · 2014 · 3.1K citations

Natural Sciences, Chemistry, Physics +17

Effects of Functionalization, Catenation, and Variation of the Metal Oxide and Organic Linking Units on the Low-Pressure Hydrogen Adsorption Properties of Metal−Organic Frameworks

Jesse L. C. Rowsell, Omar M. Yaghi · Journal of the American Chemical Society · 2006 · 1.8K citations

Natural Sciences, Chemistry, Materials Science +17

Time-dependent quantum-mechanical methods for molecular dynamics

Ronnie Kosloff · The Journal of Physical Chemistry · 1988 · 1.8K citations

Natural Sciences, Chemistry, Physics +6

Gaussian-3 theory using reduced Mo/ller-Plesset order

Larry A. Curtiss, Paul C. Redfern, Krishnan Raghavachari et al. · The Journal of Chemical Physics · 1999 · 1.2K citations

Natural Sciences, Chemistry, Physics +10