Rohini C. Lochan, Ph.D.

Affiliations: 
2006 University of California, Berkeley, Berkeley, CA 
Area:
Theoretical Chemistry
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"Rohini Lochan"
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Martin Head-Gordon grad student 2006 UC Berkeley
 (Fast and accurate electronic structure methods for predicting molecular properties of large correlated systems.)
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Publications

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Shao Y, Gan Z, Epifanovsky E, et al. (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215
Kurlancheek W, Lochan R, Lawler K, et al. (2012) Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method. The Journal of Chemical Physics. 136: 054113
Lochan RC, Khaliullin RZ, Head-Gordon M. (2008) Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study. Inorganic Chemistry. 47: 4032-44
Benighaus T, DiStasio RA, Lochan RC, et al. (2008) Semiempirical double-hybrid density functional with improved description of long-range correlation. The Journal of Physical Chemistry. A. 112: 2702-12
Lochan RC, Shao Y, Head-Gordon M. (2007) Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. 3: 988-1003
Khaliullin RZ, Cobar EA, Lochan RC, et al. (2007) Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. The Journal of Physical Chemistry. A. 111: 8753-65
Lochan RC, Head-Gordon M. (2007) Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules. The Journal of Chemical Physics. 126: 164101
Shao Y, Molnar LF, Jung Y, et al. (2006) Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91
Lochan RC, Head-Gordon M. (2006) Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions. Physical Chemistry Chemical Physics : Pccp. 8: 1357-70
Rhee YM, DiStasio RA, Lochan RC, et al. (2006) Analytical gradient of restricted second-order Møller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex Chemical Physics Letters. 426: 197-203
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