Rohini C. Lochan, Ph.D. - Publications

2006 University of California, Berkeley, Berkeley, CA 
Theoretical Chemistry

13 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2015 Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, ... ... Lochan RC, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696  1
2012 Kurlancheek W, Lochan R, Lawler K, Head-Gordon M. 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. PMID 22320731 DOI: 10.1063/1.3679658  1
2008 Lochan RC, Khaliullin RZ, Head-Gordon M. Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study. Inorganic Chemistry. 47: 4032-44. PMID 18422312 DOI: 10.1021/ic701625g  1
2008 Benighaus T, DiStasio RA, Lochan RC, Chai JD, Head-Gordon M. Semiempirical double-hybrid density functional with improved description of long-range correlation. The Journal of Physical Chemistry. A. 112: 2702-12. PMID 18318517 DOI: 10.1021/jp710439w  1
2007 Lochan RC, Shao Y, Head-Gordon M. Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. 3: 988-1003. PMID 26627418 DOI: 10.1021/ct600292h  1
2007 Khaliullin RZ, Cobar EA, Lochan RC, Bell AT, Head-Gordon M. Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. The Journal of Physical Chemistry. A. 111: 8753-65. PMID 17655284 DOI: 10.1021/jp073685z  1
2007 Lochan RC, Head-Gordon M. 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. PMID 17477583 DOI: 10.1063/1.2718952  1
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/b517914a  1
2006 Lochan RC, Head-Gordon M. Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions. Physical Chemistry Chemical Physics : Pccp. 8: 1357-70. PMID 16633617 DOI: 10.1039/b515409j  1
2006 Rhee YM, DiStasio RA, Lochan RC, Head-Gordon M. 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. DOI: 10.1016/j.cplett.2006.05.092  1
2005 Lochan RC, Jung Y, Head-Gordon M. Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions. The Journal of Physical Chemistry. A. 109: 7598-605. PMID 16834130 DOI: 10.1021/jp0514426  1
2004 Jung Y, Lochan RC, Dutoi AD, Head-Gordon M. Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. The Journal of Chemical Physics. 121: 9793-802. PMID 15549852 DOI: 10.1063/1.1809602  1
2001 Datta SN, Parandekar PV, Lochan RC. Identity of green plant reaction centers from quantum chemical determination of redox potentials of special pairs Journal of Physical Chemistry B. 105: 1442-1451.  1
Show low-probability matches.