Variation of Atomic Charges during Proton Transfer in Hydrogen Bonds. - Jan Florián; Steve Scheiner (J. Comput. Chem., 1994)

Effect of nonproximate atomic substitution on excited state intramolecular proton transfer. - Martin Cuma; Clifton Thompson; Steve Scheiner (J. Comput. Chem., 1998)

Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines. - Meng-Sheng Liao; Steve Scheiner (J. Comput. Chem., 2002)

Performance assessment of density-functional methods for study of charge-transfer complexes. - Meng-Sheng Liao; Yun Lu; Steve Scheiner (J. Comput. Chem., 2003)

Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes. - Ana M. Torres; Steve Scheiner; Ajit K. Roy; Andrés M. Garay-Tapia; John Bustamante; Tapas Kar (J. Comput. Chem., 2016)

Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions. - Steve Scheiner (J. Comput. Chem., 2018)

The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide. - Ioannis Stylianakis; Ariella Shalev; Steve Scheiner; Michael P. Sigalas; Isaiah T. Arkin; Nicholas M. Glykos; Antonios Kolocouris (J. Comput. Chem., 2020)

Maximal occupation by bases of π-hole bands surrounding linear molecules. - Steve Scheiner (J. Comput. Chem., 2022)

On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds. - Steve Scheiner (J. Comput. Chem., 2022)