Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions

42. T. Iordanov, S. R. Billeter, S. P. Webb, and S. Hammes-Schiffer, “Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions,” Chem. Phys. Lett. 338, 389-397 (2001).

Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

41. S. R. Billeter, S. P. Webb, T. Iordanov, P. K. Agarwal, and S. Hammes-Schiffer, “Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes,” J. Chem. Phys. 114, 6925-6936 (2001).

Proton-coupled electron transfer

40. S. Hammes-Schiffer, “”Proton-coupled electron transfer,” in Electron Transfer in Chemistry Vol. I. Principles, Theories, Methods and Techniques, ed. V. Balzani (Wiley-VCH, Weinheim, 2001).

Model proton-coupled electron transfer reactions in solution: Predictions of rates, mechanisms, and kinetic isotope effects

39. H. Decornez and S. Hammes-Schiffer, “Model proton-coupled electron transfer reactions in solution: Predictions of rates, mechanisms, and kinetic isotope effects,” J. Phys. Chem. A 104, 9370-9384 (2000).

Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions

38. S.P. Webb and S. Hammes-Schiffer, “Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions,” J. Chem. Phys. 113, 5214-5227 (2000).

Combining electronic structure methods with the calculation of hydrogen vibrational wavefunctions: Applications to hydride transfer in liver alcohol dehydrogenase

37. S. P. Webb, P. K. Agarwal, and S. Hammes-Schiffer, “Combining electronic structure methods with the calculation of hydrogen vibrational wavefunctions: Applications to hydride transfer in liver alcohol dehydrogenase,” J. Phys. Chem. B 104, 8884-8894 (2000).

Reaction path Hamiltonian analysis of dynamical solvent effects for a Claisen rearrangement and a Diels Alder reaction

36. H. Hu, M. Kobrak, C. Xu, and S. Hammes-Schiffer, “Reaction path Hamiltonian analysis of dynamical solvent effects for a Claisen rearrangement and a Diels Alder reaction,” J.Phys. Chem. A 104, 8058-8066 (2000).

Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution

35. A. Soudackov and S. Hammes-Schiffer, “Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution,” J. Chem. Phys. 113, 2385-2396 (2000).

Computational studies of the mechanism for proton and hydride transfer in liver alcohol dehydrogenase

34. P. K. Agarwal, S. P. Webb, and S. Hammes-Schiffer, “Computational studies of the mechanism for proton and hydride transfer in liver alcohol dehydrogenase,” J. Am. Chem. Soc. 122 , 4803-4812 (2000).

Theoretical study of photoinduced proton-coupled electron transfer through asymmetric salt bridges.

33. A. V. Soudackov and S. Hammes-Schiffer, “Theoretical study of photoinduced proton-coupled electron transfer through asymmetric salt bridges,” J. Am. Chem. Soc. 121, 10598-10607 (1999).