PUBLICATIONS

 

        ‡ Contributed equally.

  1. P. Goyal and S. Hammes-Schiffer, “Tuning the Ultrafast Dynamics of Photoinduced Proton-Coupled Electron Transfer in Energy Conversion Processes,” ACS Energy Lett. 2, 512-519 (2017).
  2. P. Goyal and S. Hammes-Schiffer, “Role of Active Site Conformational Changes in Photocycle Activation of the AppA BLUF Photoreceptor,” Proc. Natl. Acad. Sci. USA 114, 1480-1485 (2017).

  3. S. Zhang, D. R. Stevens, P. Goyal, J. L. Bingaman, P. C. Bevilacqua and S. Hammes-Schiffer, “Assessing the Potential Effects of Active Site Mg2+ Ions in the glmS Ribozyme-Cofactor Complex,” J. Phys. Chem. Lett. 7, 3984-3988 (2016).

  4. P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov and S. Hammes-Schiffer, “Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex,” J. Phys. Chem. B 120, 2407-2417 (2016).

  5. S. Kennedy, P. Goyal, M. Kozar, H. Yennawar, S. Hammes-Schiffer and B. Lear, “Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2],” Inorg. Chem. 55, 1433-1445 (2016).

  6. H. Jin, P. Goyal, A. K. Das, M. Gaus, M. Meuwly and Q. Cui, “Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations,” J. Phys. Chem. B 120, 1894-1910 (2016) Bruce Garrett Festschrift.

  7. M. Gaus, H. Jin, D. Demapan, A. S. Christensen, P. Goyal, M. Elstner and Q. Cui, “DFTB3 Parametrization for Copper: the Importance of Orbital Angular Momentum Dependence of Hubbard Parameters,” J. Chem. Theory Comput. 11, 4205-4219 (2015).

  8. P. Goyal and S. Hammes-Schiffer,“Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol-Amine Complex in Solution,” J. Phys. Chem. Lett. 6, 3515-3520 (2015). 

  9. P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov and S. Hammes-Schiffer, “Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex,” J. Phys. Chem. B 119, 2758-2768 (2015) Special issue: Photoinduced Proton Transfer in Chemistry and Biology Symposium.

  10. S. Zhang, A. Ganguly, P. Goyal, J. Bingaman, P. C. Bevilacqua and S. Hammes-Schiffer, “Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations,” J. Am. Chem. Soc. 137, 784-798 (2015) featured in JACS spotlights.

  11. P. Goyal, S. Yang and Q. Cui, “Microscopic Basis for Kinetic Gating in Cytochrome c Oxidase: Insights from QM/MM Analysis,” Chem. Sci. 6, 826-841 (2015).

  12. P. Goyal‡, H. Qian‡, S. Irle, X. Lu, D. Roston, T. Mori, M. Elstner and Q. Cui, “Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB-Based Models,” J. Phys. Chem. B 118, 11007-11027 (2014) Feature article; Cover.

  13. M. Gaus, P. Goyal, G. Hou, X. Lu, X. Pang, J. Zienau, X. Xu, M. Elstner and Q. Cui, “Toward Quantitative Analysis of Metalloenzyme Function using MM and Hybrid QM/MM Methods: Challenges, Methods and Recent Applications,” Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology, edited by Ruhong Zhou, CRC press (2014) Invited Book Chapter.

  14. P. Goyal‡, J. Lu‡, S. Yang, M. R. Gunner and Q. Cui, “Changing Hydration Level in an Internal Cavity Modulates the Proton Affinity of a Key Glutamate in Cytochrome c Oxidase,” Proc. Natl. Acad. Sci. USA 110, 18886-18891 (2013).

  15. D. Riccardi, X. Zhu, P. Goyal, S. Yang, G. Hou and Q. Cui, “Toward Molecular Models of Proton Pumping: Challenges, Methods and Relevant Applications,” Sci. China Chem. 55, 3-18 (2012) Invited Review.

  16. P. Goyal‡, N. Ghosh‡, P. Phatak‡, M. Clemens, M. Gaus, M. Elstner and Q. Cui, “Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic pKa and Infrared Spectra,” J. Am. Chem. Soc. 133, 14981-14997 (2011).

  17. P. Goyal, M. Elstner and Q. Cui, “Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water,” J. Phys. Chem. B 115, 6790-6805 (2011).

  18. S. Duley, P. Goyal, S. Giri and P. K. Chattaraj, “Bonding, Reactivity and Aromaticity in some Beryllocene Derivatives,” Croatica Chemica Acta 82, 193-205 (2009) Special Issue on Professor Zvonimir Maksic’s 70th Birthday.

  1. P. Goyal and S. Hammes-Schiffer, “Tuning the Ultrafast Dynamics of Photoinduced Proton-Coupled Electron Transfer in Energy Conversion Processes,” ACS Energy Lett. 2, 512-519 (2017).

  2. P. Goyal and S. Hammes-Schiffer, “Role of Active Site Conformational Changes in Photocycle Activation of the AppA BLUF Photoreceptor,” Proc. Natl. Acad. Sci. USA 114, 1480-1485 (2017).

  3. S. Zhang, D. R. Stevens, P. Goyal, J. L. Bingaman, P. C. Bevilacqua and S. Hammes-Schiffer, “Assessing the Potential Effects of Active Site Mg2+ Ions in the glmS Ribozyme-Cofactor Complex,” J. Phys. Chem. Lett. 7, 3984-3988 (2016).

  4. P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov and S. Hammes-Schiffer, “Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex,” J. Phys. Chem. B 120, 2407-2417 (2016).

  5. S. Kennedy, P. Goyal, M. Kozar, H. Yennawar, S. Hammes-Schiffer and B. Lear, “Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2],” Inorg. Chem. 55, 1433-1445 (2016).

  6. H. Jin, P. Goyal, A. K. Das, M. Gaus, M. Meuwly and Q. Cui, “Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations,” J. Phys. Chem. B 120, 1894-1910 (2016) Bruce Garrett Festschrift.

  7. M. Gaus, H. Jin, D. Demapan, A. S. Christensen, P. Goyal, M. Elstner and Q. Cui, “DFTB3 Parametrization for Copper: the Importance of Orbital Angular Momentum Dependence of Hubbard Parameters,” J. Chem. Theory Comput. 11, 4205-4219 (2015).

  8. P. Goyal and S. Hammes-Schiffer,“Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol-Amine Complex in Solution,” J. Phys. Chem. Lett. 6, 3515-3520 (2015).

  9. P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov and S. Hammes-Schiffer, “Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex,” J. Phys. Chem. B 119, 2758-2768 (2015) Special issue: Photoinduced Proton Transfer in Chemistry and Biology Symposium.

  10. S. Zhang, A. Ganguly, P. Goyal, J. Bingaman, P. C. Bevilacqua and S. Hammes-Schiffer, “Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations,” J. Am. Chem. Soc. 137, 784-798 (2015) featured in JACS spotlights.

  11. P. Goyal, S. Yang and Q. Cui, “Microscopic Basis for Kinetic Gating in Cytochrome c Oxidase: Insights from QM/MM Analysis,” Chem. Sci. 6, 826-841 (2015).

  12. P. Goyal, H. Qian, S. Irle, X. Lu, D. Roston, T. Mori, M. Elstner and Q. Cui, “Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB-Based Models,” J. Phys. Chem. B 118, 11007-11027 (2014) Feature article; Cover.

  13. M. Gaus, P. Goyal, G. Hou, X. Lu, X. Pang, J. Zienau, X. Xu, M. Elstner and Q. Cui, “Toward Quantitative Analysis of Metalloenzyme Function using MM and Hybrid QM/MM Methods: Challenges, Methods and Recent Applications,” Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology, edited by Ruhong Zhou, CRC press (2014) Invited Book Chapter.

  14. P. Goyal, J. Lu, S. Yang, M. R. Gunner, Q. Cui, “Changing Hydration Level in an Internal Cavity Modulates the Proton Affinity of a Key Glutamate in Cytochrome c Oxidase,” Proc. Natl. Acad. Sci. USA 110, 18886-18891 (2013).

  15. D. Riccardi, X. Zhu, P. Goyal, S. Yang, G. Hou and Q. Cui, “Toward Molecular Models of Proton Pumping: Challenges, Methods and Relevant Applications,” Sci. China Chem. 55, 3-18 (2012) Invited Review.

  16. P. Goyal, N. Ghosh, P. Phatak, M. Clemens, M. Gaus, M. Elstner and Q. Cui, “Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic pKa and Infrared Spectra,” J. Am. Chem. Soc. 133, 14981-14997 (2011).

  17. P. Goyal, M. Elstner and Q. Cui, “Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water,” J. Phys. Chem. B 115, 6790-6805 (2011).

  18. S. Duley, P. Goyal, S. Giri and P. K. Chattaraj, “Bonding, Reactivity and Aromaticity in some Beryllocene Derivatives,” Croatica Chemica Acta 82, 193-205 (2009) Special Issue on Professor Zvonimir Maksic’s 70th Birthday