Contains the keyword density-functional theory

Brorsen KR, Minezawa N, Xu F, Windus TL, Gordon MS. Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. J Chem Theory Comput. 2012;8:5008-12. Abstract

Smith QA, Ruedenberg K, Gordon MS, Slipchenko LV. The dispersion interaction between quantum mechanics and effective fragment potential molecules. J Chem Phys. 2012;136:244107. Abstract

Gordon MS, Fedorov DG, Pruitt SR, Slipchenko LV. Fragmentation Methods: A Route to Accurate Calculations on Large Systems. Chem Rev. 2012;112:632-72.

Sok S, Willow SY, Zahariev F, Gordon MS. Solvent-Induced Shift of the Lowest Singlet pi -> pi* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method. J Phys Chem A. 2011;115:9801-9. Abstract

DeFusco A, Minezawa N, Slipchenko LV, Zahariev F, Gordon MS. Modeling Solvent Effects on Electronic Excited States. J Phys Chem Lett. 2011;2:2184-92. Abstract

Nagata T, Brorsen K, Fedorov DG, Kitaura K, Gordon MS. Fully analytic energy gradient in the fragment molecular orbital method. J Chem PhysJ Chem Phys. 2011;134:124115 . Abstract

Li H, Fedorov DG, Nagata T, Kitaura K, Jensen JH, Gordon MS. Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation. Journal of Computational Chemistry. 2010;31:778-90. Abstract

Ghosh D, Kosenkov D, Vanovschi V, Williams CF, Herbert JM, Gordon MS, et al. Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers. J Phys Chem A. 2010;114:12739-54. Abstract

Warshavsky VB, Song XY. Perturbation theory for solid-liquid interfacial free energies. Journal of Physics-Condensed Matter. 2010;22:364112. Abstract

Nagata T, Fedorov DG, Kitaura K, Gordon MS. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications. Journal of Chemical Physics. 2009;131:024101. Abstract