JK
Publications
10
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1 - 10 of 10
Title Published in Access level OA Policy Year Views Downloads
Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 casePCCP. Physical chemistry chemical physics
accessLevelRestricted
2011 623 0
Development and applications of non-empirical methods for modeling electronic structure in condensed phase
accessLevelPublic
2010 1,126 1,100
Thermal Desorption, Vibrational Spectroscopic, and DFT Computational Studies of the Complex Manganese Borohydrides Mn(BH4)2 and [Mn(BH4)4]2−Journal of physical chemistry. C
accessLevelRestricted
2010 839 1
Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent DensityThe journal of physical chemistry. A
accessLevelRestricted
2010 658 0
Cooperative effect of hydrogen-bonded chains in the environment of a π → π* chromophoreThe journal of physical chemistry. A
accessLevelPublic
2009 683 482
Linearized orbital-free embedding potential in self-consistent calculationsInternational journal of quantum chemistry
accessLevelPublic
2009 761 444
The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electronsJournal of physics. A, mathematical and general
accessLevelPublic
2008 710 452
Orbital-free effective embedding potential at nuclear cuspsThe Journal of chemical physics
accessLevelRestricted
2008 650 0
LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4− Complex AnionsThe journal of physical chemistry. A
accessLevelPublic
2008 791 604
Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional TheoryJournal of chemical theory and computation
accessLevelPublic
2007 746 687
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