Statistics-based model for basis set superposition error correction in large biomolecules

Model for the fast estimation of basis set superposition error in biomolecular systems

(2011) John C. Faver et al.   JOURNAL OF CHEMICAL PHYSICS

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes

(2011) John C. Faver et al.   Journal of Chemical Theory and Computation

Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition error

(2011) Roman M. Balabin   MOLECULAR PHYSICS

The Energy Computation Paradox and ab initio Protein Folding

(2011) John C. Faver et al.   PLoS One

Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)

(2010) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Limits of Free Energy Computation for Protein−Ligand Interactions

(2010) Kenneth M. Merz   Journal of Chemical Theory and Computation

Divide and Conquer Hartree−Fock Calculations on Proteins

(2010) Xiao He et al.   Journal of Chemical Theory and Computation

An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors

(2009) Frank Jensen   Journal of Chemical Theory and Computation

Enthalpy Difference between Conformations of Normal Alkanes: Raman Spectroscopy Study ofn-Pentane andn-Butane

(2009) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Importance of Dispersion and Electron Correlation in ab Initio Protein Folding

(2009) Xiao He et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

(2008) David Asturiol et al.   JOURNAL OF CHEMICAL PHYSICS

Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane

(2008) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS