A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …

An energy decomposition analysis (EDA) method is proposed to isolate physically relevant
components of the total intermolecular interaction energies such as the contribution from …

We show that medium-sized Gaussian basis sets lead to significant intramolecular basis set
superposition errors at Hartree–Fock and density functional levels of theory, with artificial …

The neutral oxygen vacancy in SiO 2 is important both through its role in controlled refractive
index changes and as an archetypal intrinsic defect. We have studied the very significant …

Fast electron-correlation methods for molecular crystals: An application to the α⁠, β1⁠, and
β2 modifications of solid formic acid | The Journal of Chemical Physics | AIP Publishing Skip …

Two critical extensions to our fast, accurate, and easy-to-implement binary or ternary
interaction method for weakly interacting molecular clusters [S. Hirata et al, Mol. Phys. 103 …

The block-localized wave function method is useful to provide insights on chemical bonding
and intermolecular interactions through energy decomposition analysis. The method relies …

The effectiveness of CO 2 absorption in ionic liquids (ILs) depends on the physical
properties of cations/anions of the IL and their influence on ion-ion and ion-CO 2 …

The self-consistent field method for molecular interaction (SCF MI) by Gianinetti, Raimondi,
and Tornaghi is extended to multi-component systems. A set of equations are written with …

We present equilibrium geometries, vibrational modes, dipole moments, ionization energies,
electron affinities, and optical absorption spectra of the DNA base molecules adenine …