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Spartan (chemistry software)

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Spartan (chemistry software)

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Koopmans-compliant functionals and their performance against reference molecular data

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations

Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)(3)(bpy)] Interpreted by DFT and TD-DFT Calculations

Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory

H-1 and O-17 NMR Relaxometric and Computational Study on Macrocyclic Mn(II) Complexes

Donor and acceptor levels of organic photovoltaic compounds from first principles

System-Level Design Considerations for Carbon Nanotube Electromechanical Resonators

Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections

Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case