Ames Laboratory

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

Nagata T, Fedorov DG, Sawada T, Kitaura K, Gordon MS. A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin. J Chem Phys. 2011;134:034110. 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

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