Dynamics of photoinduced proton-coupled electron transfer at molecule-semiconductor interfaces: A reduced density approach

122. C. Venkataraman, A.V. Soudackov, and S. Hammes-Schiffer, “Dynamics of photoinduced proton-coupled electron transfer at molecule-semiconductor interfaces: A reduced density approach,” J. Phys. Chem. C114, 487-496 (2010).

Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: Analysis of hydrogen bonding, conformational motions, and electrostatics

121. D.K. Chakravorty, A.V. Soudackov, and S. Hammes-Schiffer, “Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: Analysis of hydrogen bonding, conformational motions, and electrostatics,” Biochemistry 48, 10608-10619 (2009).

Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: Conditions for inverted region behavior

120. S.J. Edwards, A.V. Soudackov, and S. Hammes-Schiffer, “Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: Conditions for inverted region behavior,” J. Phys. Chem. B 113, 14545-14548 (2009).

Photoinduced homogeneous proton-coupled electron transfer: Model study of isotope effects on reaction dynamics

119. C. Venkataraman, A.V. Soudackov, and S. Hammes-Schiffer, “Photoinduced homogeneous proton-coupled electron transfer: Model study of isotope effects on reaction dynamics,” J. Chem. Phys. 131, 154502 (2009).

Properties of the exact universal functional in multicomponent density functional theory

118. A. Chakraborty, M.V. Pak, and S. Hammes-Schiffer, “Properties of the exact universal functional in multicomponent density functional theory,” J. Chem. Phys. 131, 124115 (2009).

Artificial photosynthesis and solar fuels: Guest editorial

117. L. Hammarström and S. Hammes-Schiffer, “Artificial photosynthesis and solar fuels: Guest editorial,” Acc. Chem. Res. 42, 1859-1860 (2009).

Theory of proton-coupled electron transfer in energy conversion processes

116. S. Hammes-Schiffer, “Theory of proton-coupled electron transfer in energy conversion processes,” Acc. Chem. Res. 42, 1881-1889 (2009).

Electrochemical proton-coupled electron transfer: Beyond the golden rule

115. I. Navrotskaya and S. Hammes-Schiffer, “Electrochemical proton-coupled electron transfer: Beyond the golden rule,” J. Chem. Phys. 131, 024112 (2009).

Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation

114. M. K. Ludlow, A.V. Soudackov, and S. Hammes-Schiffer, “Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation,” J. Am. Chem. Soc. 131, 7094-7102 (2009).

Computational approach for ranking mutant enzymes according to catalytic reaction rates

113. M. Kumarasiri, G.A. Baker, A.V. Soudackov, and S. Hammes-Schiffer, “Computational approach for ranking mutant enzymes according to catalytic reaction rates,” J. Phys. Chem. B 113, 3579-3583 (2009).