| 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 | 1567 | 2017 |
| 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 | 155 | 2019 |
| Ring polymer molecular dynamics with surface hopping P Shushkov, R Li, JC Tully The Journal of Chemical Physics 137 (22), 2012 | 146 | 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 | 102 | 2013 |
| Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics X Tao, P Shushkov, TF Miller The Journal of chemical physics 148 (10), 2018 | 57 | 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 | 43 | 2016 |
| Global Brassicaceae phylogeny based on filtering of 1,000-gene dataset KP Hendriks, C Kiefer, IA Al-Shehbaz, CD Bailey, AH van Huysduynen, ... Current biology 33 (19), 4052-4068. e6, 2023 | 36 | 2023 |
| 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 | 32 | 2019 |
| Direct dioxygen evolution in collisions of carbon dioxide with surfaces Y Yao, P Shushkov, TF Miller III, KP Giapis Nature communications 10 (1), 2294, 2019 | 30 | 2019 |
| Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature P Shushkov, TF Miller The Journal of Chemical Physics 151 (13), 2019 | 29 | 2019 |
| Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches X Tao, P Shushkov, TF Miller The Journal of Chemical Physics 152 (12), 2020 | 27 | 2020 |
| Mixed time slicing in path integral simulations RP Steele, J Zwickl, P Shushkov, JC Tully The Journal of chemical physics 134 (7), 2011 | 22 | 2011 |
| On the connection of semiclassical instanton theory with Marcus theory for electron transfer in solution P Shushkov The Journal of Chemical Physics 138 (22), 2013 | 15 | 2013 |
| Global phylogeny of the Brassicaceae provides important insights into gene discordance KP Hendriks, C Kiefer, IA Al-Shehbaz, CD Bailey, ... bioRxiv, 2022.09. 01.506188, 2022 | 14 | 2022 |
| 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 | 14 | 2008 |
| Structural aspects of lipid monolayers: Computer simulation analyses P Shushkov, S Tzvetanov, M Velinova, A Ivanova, A Tadjer Langmuir 26 (11), 8081-8092, 2010 | 12 | 2010 |
| 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 |
| 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 | 6 | 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 | 5 | 2012 |
| A novel non-adiabatic spin relaxation mechanism in molecular qubits P Shushkov The Journal of Chemical Physics 160 (16), 2024 | 4 | 2024 |