A. Ivanova, Ph. Shushkov, and N. Rosch, Systematic Study of the Influence of Base-step Parameters on the Electronic Coupling between Base-pair Dimers: Comparison of A-DNA and B-DNA Forms, J. Phys. Chem. A 112, 7106 (2008).
S. Tzvetanov, Ph. Shushkov, M. Velinova, A. Ivanova, and A. Tadjer, Molecular Dynamics Study of the Electric and Dielectric Properties of Model DPPC and Dicaprin Insoluble Monolayers: Size Effect, Langmuir 26, 8093 (2010).
Ph. Shushkov, S. Tzvetanov, M. Velinova, A. Ivanova, and A. Tadjer, Structural Aspects of Lipid Monolayers: Computer Simulation Analyses, Langmuir 26, 8081 (2010).
R. Steele, J. Zwickl, Ph. Shushkov, and J. C. Tully, Mixed Time Slicing in Path Integral Simulations, J. Chem. Phys. 134, 074112 (2011).
M. Velinova, Y. Tsoneva, Ph. Shushkov, A. Ivanova, and A. Tadjer, Systematic Derivation and Testing of AMBER Force Field Parameters for Fatty Ethers from Quantum Mechanical Calculations, Prog. Theor. Chem. Phys. 22, 461 (2012).
Ph. Shushkov, A Novel Non-adiabatic Spin Relaxation Mechanism in Molecular Qubits, J. Chem. Phys. 160, 164105 (2024).
M. Velinova, Y. Tsoneva, Ph. Shushkov, A. Ivanova, and A. Tadjer, Systematic Derivation and Testing of AMBER Force Field Parameters for Fatty Ethers from Quantum Mechanical Calculations, Prog. Theor. Chem. Phys. 22, 461 (2012).
Ph. Shushkov, R. Li, and J. C. Tully, Ring Polymer Molecular Dynamics with Surface Hopping, J. Chem. Phys. 137, 22A549 (2012).
F. Evangelista, Ph. Shushkov, and J. C. Tully, Orthogonality Constrained Density Functional Theory for Electronic Excited States, J. Phys. Chem. A 117, 7378 (2013).
Ph. Shushkov, On the Connection of Semiclassical Instanton Theory with Marcus Theory for Electron Transfer in Solution, J. Chem. Phys. 138, 224102 (2013). J. Chem. Phys. Editor’s Choice
C. Schweez*, Ph. Shushkov*, S. Grimme, and S. Höger, Synthesis and Dynamics of Nanosize Phenylene-Ethynylene-Butadiynylene Rotaxanes and the Role of Shape Persistence, Angew. Chem. Int. Ed. 55, 3328 (2016). *indicates co-first authorship
S. Grimme, C. Bannwarth, and Ph. Shushkov, A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86), J. Chem. Theory Comput. 13, 1989 (2017).
X. Tao, Ph. Shushkov, and T. F. Miller III, Path-Integral Isomorphic Hamiltonian for Including Nuclear Quantum Effects in Non-adiabatic Dynamics, J. Chem. Phys. 148, 102327 (2018).
X. Tao, Ph. Shushkov, and T. F. Miller III, A Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping, J. Phys. Chem. A 123, 3013 (2019).
Y. Yao*, Ph. Shushkov*, T. F. Miller III, and K. P. Giapis, Direct Dioxigen Evolution in Collisions of Carbon Dioxide with Surfaces, Nature Communications 10, 2294 (2019). *indicates co-first authorship
Ph. Shushkov# and T. F. Miller III, Real-Time Density-Matrix Coupled-Cluster Approach for Closed and Open Systems at Finite Temperature, J. Chem. Phys. 151, 134107 (2019). J. Chem. Phys. Featured Article and Editor’s Choice, # indicates corresponding author
X. Tao, Ph. Shushkov, and T. F. Miller III, Microcanonical Rates from Ring-Polymer Molecular Dynamics: Direct-Shooting, Stationary-Phase, and Maximum-Entropy Approaches, J. Chem. Phys. 152, 124117 (2020). J. Chem. Phys. Editor’s Choice
A. Demling, S. B. King, Ph. Shushkov, and J. Stähler, O2 Reduction at a DMSO/Cu(111) Model Battery Interface, J. Phys. Chem. C 127, 2894 (2023).
