Arteum D. Bochevarov
Representative publications:
- ''Insights into the different dioxygen activation pathways of methane and toluene monooxygenase hydroxylases,''
A.D. Bochevarov, J. Li, W.J. Song, R.A. Friesner, and S.J. Lippard
J. Am. Chem. Soc.,
133,
7384
(2011).
- ''Parameterization of a B3LYP specific correction for dispersion interactions on a gigantic dataset of CCSD(T) quality non-covalent interaction energies,''
S.T. Schneebeli, A.D. Bochevarov, R. Friesner
J. Chem. Theory Comput.,
7, 3,
658
(2011).
- ''Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP - CLOC,''
M.L. Hall, J. Zhang, A.D. Bochevarov, R.A. Friesner
J. Chem. Theory Comput.,
6,
3647
(2010).
- ''Prediction of 57Fe Mossbauer Parameters by Density Functional Theory: A Benchmark Study,''
A.D. Bochevarov, R.A. Friesner, and S.J. Lippard
J. Chem. Theory Comput.,
6,
3735
(2010).
- ''Localized orbital corrections for the barrier heights in density functional theory,''
M. L. Hall, D. A. Goldfeld, A. Bochevarov, and R. A. Friesner
J. Chem. Theory Comput.,
5,
2996
(2009).
- ''Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and the application to molecular reactions,''
D. A. Goldfeld, A. D. Bochevarov, and R. A. Friesner
J. Chem. Phys.,
129,
214105
(2008).
- ''The densities produced by the density functional theory: Comparison to full configuration interaction,''
A. D. Bochevarov and R. A. Friesner
J. Chem. Phys.,
128,
34102
(2008).
- ''Some simple results following from Löwdin's partitioning technique,''
A. D. Bochevarov and C. D. Sherrill
J. Math. Chem.,
42,
59
(2007).
- ''Hybrid correlation models based on active-space partitioning: Seeking accurate O(N^5) ab initio methods for bond breaking,''
A. D. Bochevarov, B. Temelso, and D. C. Sherrill
J. Chem. Phys.,
125,
54109
(2006).
- ''Hybrid correlation models based on active-space partitioning: Correcting second-order Moller-Plesset perturbation theory for bond-breaking reactions,''
A. D. Bochevarov and C. D. Sherrill
J. Chem. Phys.,
122,
234110
(2005).
- ''A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions,''
A. D. Bochevarov and C. D. Sherrill
J. Chem. Phys.,
121,
3374
(2004).
- ''The electron and nuclear orbital model: current challenges and future prospects,''
A. D. Bochevarov, E. F. Valeev and C. D. Sherrill
Mol. Phys.,
102,
111
(2004).
