A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems parametrized for … S Grimme, C Bannwarth, P Shushkov Journal of chemical theory and computation 13 (5), 1989-2009, 2017 | 279 | 2017 |

Ring polymer molecular dynamics with surface hopping P Shushkov, R Li, JC Tully The Journal of chemical physics 137 (22), 22A549, 2012 | 78 | 2012 |

Orthogonality constrained density functional theory for electronic excited states FA Evangelista, P Shushkov, JC Tully The Journal of Physical Chemistry A 117 (32), 7378-7392, 2013 | 68 | 2013 |

Resolving the backbone of the Brassicaceae phylogeny for investigating trait diversity LA Nikolov, P Shushkov, B Nevado, X Gan, IA Al‐Shehbaz, D Filatov, ... New Phytologist 222 (3), 1638-1651, 2019 | 23 | 2019 |

Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics X Tao, P Shushkov, TF Miller III The Journal of chemical physics 148 (10), 102327, 2018 | 22 | 2018 |

Synthesis and dynamics of nanosized phenylene–ethynylene–butadiynylene rotaxanes and the role of shape persistence C Schweez, P Shushkov, S Grimme, S Höger Angewandte Chemie International Edition 55 (10), 3328-3333, 2016 | 19 | 2016 |

On the connection of semiclassical instanton theory with Marcus theory for electron transfer in solution P Shushkov The Journal of chemical physics 138 (22), 224102, 2013 | 13 | 2013 |

Mixed time slicing in path integral simulations RP Steele, J Zwickl, P Shushkov, JC Tully The Journal of chemical physics 134 (7), 074112, 2011 | 13 | 2011 |

Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping X Tao, P Shushkov, TF Miller III The Journal of Physical Chemistry A 123 (13), 3013-3020, 2019 | 10 | 2019 |

Structural aspects of lipid monolayers: computer simulation analyses P Shushkov, S Tzvetanov, M Velinova, A Ivanova, A Tadjer Langmuir 26 (11), 8081-8092, 2010 | 10 | 2010 |

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 A Ivanova, P Shushkov, N Rösch The Journal of Physical Chemistry A 112 (30), 7106-7114, 2008 | 10 | 2008 |

Dielectric properties tangential to the interface in model insoluble monolayers: theoretical assessment PG Shushkov, SA Tzvetanov, AN Ivanova, AV Tadjer Langmuir 24 (9), 4615-4624, 2008 | 7 | 2008 |

Direct dioxygen evolution in collisions of carbon dioxide with surfaces Y Yao, P Shushkov, TF Miller, KP Giapis Nature communications 10 (1), 2294, 2019 | 6 | 2019 |

Molecular dynamics study of the electric and dielectric properties of model DPPC and dicaprin insoluble monolayers: size effect S Tzvetanov, P Shushkov, M Velinova, A Ivanova, A Tadjer Langmuir 26 (11), 8093-8105, 2010 | 5 | 2010 |

Systematic Derivation and Testing of AMBER Force Field Parameters for Fatty Ethers from Quantum Mechanical Calculations M Velinova, Y Tsoneva, P Shushkov, A Ivanova, A Tadjer Advances in the Theory of Quantum Systems in Chemistry and Physics, 461-480, 2012 | 4 | 2012 |

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches X Tao, P Shushkov, TF Miller III The Journal of Chemical Physics 152 (12), 124117, 2020 | 2 | 2020 |

Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature P Shushkov, TF Miller III The Journal of chemical physics 151 (13), 134107, 2019 | 2 | 2019 |

State-resolved thermal reaction rate from ring-polymer surface hopping X Tao, P Shushkov, T Miller APS 2019, E32. 005, 2019 | | 2019 |

Non-adiabatic molecular dynamics of carbon dioxide at metal surfaces P Shushkov, Y Yao, K Giapis, T Miller APS 2018, R03. 006, 2018 | | 2018 |

sTDA S Grimme, C Bannwarth, P Shushkov, M de Wergifosse | | 2014 |