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Contains the keyword ab-initio

Sok S, Gordon MS. A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs. Comput Theor Chem. 2012;987:2-15. Abstract
Wang LL, Johnson DD. Hydrogen Desorption from Ti-Doped MgH2(110) Surfaces: Catalytic Effect on Reaction Pathways and Kinetic Barriers. J Phys Chem C. 2012;116:7874-8. Abstract
Medling S, Lee Y, Zheng H, Mitchell JF, Freeland JW, Harmon BN, et al. Evolution of Magnetic Oxygen States in Sr-Doped LaCoO3. Phys Rev Lett. 2012;109:157204. Abstract
Reich JM, Wang LL, Johnson DD. Surface and Particle-Size Effects on Hydrogen Desorption from Catalyst-Doped MgH2. J Phys Chem C. 2012;116:20315-20. Abstract
Nagata T, Brorsen K, Fedorov DG, Kitaura K, Gordon MS. Fully analytic energy gradient in the fragment molecular orbital method. J Chem PhysJ Chem Phys. 2011;134:124115 . Abstract
Sok S, Willow SY, Zahariev F, Gordon MS. Solvent-Induced Shift of the Lowest Singlet pi -> pi* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method. J Phys Chem A. 2011;115:9801-9. Abstract
Sheng HW, Kramer MJ, Cadien A, Fujita T, Chen MW. Highly optimized embedded-atom-method potentials for fourteen fcc metals. Phys Rev B. 2011;83:134118. Abstract
Liu XJ, Lu WC, Wang CZ, Ho KM. Energetic and fragmentation stability of water clusters (H2O)(n), n=2-30. Chem Phys LettChem Phys Lett. 2011;508:270-5. Abstract
Glaesemann KR, Schmidt MW. On the Ordering of Orbital Energies in High-Spin ROHF. Journal of Physical Chemistry A. 2010;114:8772-7. Abstract
Liu DJ. Density functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations. Physical Review B. 2010;81:035415. Abstract