Rutgers Main | CIRC | Quantitative Biology   
-

Erich R. Kuechler

VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions

J. Chem. Phys., (2016) 144, 164115
DOI: 10.1063/1.4946779 Download PDF

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

J. Chem. Phys, (2015) 143, 234111
DOI: 10.1063/1.4937166 Download PDF

Quantum mechanical study of solvent effects in prototype SN2 reactions in solution: Cl- attack on CH3Cl

J. Chem. Phys., (2014) 140, 054109
DOI: 10.1063/1.4863344 Download PDF

A Variational Linear-Scaling Framework to Build Practical, Efficient Next-Generation Orbital-Based Quantum Force Fields

J. Chem. Theory Comput., (2013) 9, 1417-1427
DOI: 10.1021/ct3010134 Download PDF

A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations

DOI: 10.1021/acs.jctc.7b00161 Download PDF