Rohini C. Lochan

University of California, Berkeley — United States

Physics and Astronomy · Physical Sciences

12h-index8.0kcitations14works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(9), Spectroscopy and Quantum Chemical Studies(9), Crystallography and molecular interactions(3), Advanced NMR Techniques and Applications(3), Metal-Organic Frameworks: Synthesis and Applications(2)

Publications14 total

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics·2014· 3.1k cited
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·2012· 27 cited
Interaction of Molecular Hydrogen with Open Transition Metal Centers for Enhanced Binding in Metal-Organic Frameworks: A Computational Study
Inorganic Chemistry·2008· 50 cited
Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation
The Journal of Physical Chemistry A·2008· 139 cited
Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
The Journal of Physical Chemistry A·2007· 618 cited
Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules
The Journal of Chemical Physics·2007· 1 citedOpen Access
Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller−Plesset Perturbation Theory
Journal of Chemical Theory and Computation·2007· 49 cited
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·2006· 27 cited
Advances in methods and algorithms in a modern quantum chemistry program package
Physical Chemistry Chemical Physics·2006· 2.8k cited
Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
Physical Chemistry Chemical Physics·2006· 538 cited
Scaled Opposite Spin Second Order Møller−Plesset Theory with Improved Physical Description of Long-Range Dispersion Interactions
The Journal of Physical Chemistry A·2005· 92 cited
Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method
The Journal of Chemical Physics·2004· 561 citedOpen Access
Scaled Opposite Spin Second Order Moller-Plesset Correlation Energy: An Economical Electronic Structure Method - eScholarship
2004
Identity of Green Plant Reaction Centers from Quantum Chemical Determination of Redox Potentials of Special Pairs
The Journal of Physical Chemistry B·2001· 17 cited

Frequent Co-authors

Martin Head‐Gordon(11), Robert A. DiStasio(4), Anthony D. Dutoi(4), Yousung Jung(4), Yihan Shao(3), Rustam Z. Khaliullin(3), Young Min Rhee(3), Andrew T. B. Gilbert(2), Jörg Kußmann(2), Emil Proynov(2), Ryan P. Steele(2), H. Lee Woodcock(2), Brian Austin(2), Gregory J. O. Beran(2), Shawn T. Brown(2), Siu Hung Chien(2), Phil Klunzinger(2), Keith V. Lawler(2), Sergey V. Levchenko(2), Ching Yeh Lin(2)