Contact me

Daniel Rohr, Ph.D.
Theoretical Chemist

Rice University
Department of Chemistry
PO Box 1892 MS 60
77251-1892 Houston, TX

Phone: +1 713 348 2678


[12] F. Caruso, D.R. Rohr, M. Hellgren, X. Ren, P. Rinke, A. Rubio and M. Scheffler, Phys. Rev. Lett., 2013, 110, 146403.
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory

[11] M. Hellgren, D.R. Rohr and E.K.U Gross, J. Chem. Phys., 2012, 136, 034106.
Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation

[10] D.R. Rohr and K. Pernal, J. Chem. Phys., 2011, 135, 074104.
Open-shell reduced density matrix functional theory

[9] D.R. Rohr, J. Toulouse and K. Pernal, Phys. Rev. A., 2010, 82, 052502.
Combining Density Functional Theory and Density Matrix Functional Theory

[8] K. Swiderek, A. Dybala-Defratyka and D.R. Rohr, J. Molec. Model., 2011, 17, 2175.
A new Scheme to calculate Isotope Effects

[7] D.R. Rohr and A. Savin, J. Molec. Struct., 2010, 943, 90.
Full Configuration Interaction Wave Function as a Formal Solution to the Optimized Effective Potential and Kohn-Sham Model in Finite Basis Sets.

[6] R.E. Bulo, H. van Schoot, D.R. Rohr and C. Michel, Int. J. Quant. Chem., 2010, 110, 2299.
Bias-Exchange Metadynamics Applied to the Study of Chemical Reactivity.

[5] D.R. Rohr, Vrije Universiteit Amsterdam, 2009, PhD thesis.
Electron Correlation in Orbital Dependent Functionals.

[4] D.R. Rohr, O.V. Gritsenko, K. Pernal and E.J. Baerends, J. Chem. Phys., 2008, 129, 164105.
A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation.

[3] D.R. Rohr, O.V. Gritsenko and E.J. Baerends, Chem. Phys. Lett., 2006, 432, 336.
Variational collapse of the optimized effective potential method with an orbital dependent exchange-correlation functional based on second order perturbation theory.

[2] D.R. Rohr, O.V. Gritsenko and E.J. Baerends, J. Molec. Struct., 2006, 762, 193.
Precision of total and orbital energies with the expansion method for the optimized effective Kohn-Sham potential.

[1] D.R. Rohr, Philipps Universität Marburg, 2003, Diplomarbeit.
Methodische Untersuchungen zu Quantenmechanischen Kopplungsverfahren.