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The Journal of Physical Chemistry. A|May 29, 2009
Formic acid dimerization: evidence for species diversity from first principles simulationsPawel Rodziewicz, Nikos L Doltsinis
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 1, 2007
Ab initio molecular dynamics free-energy study of microhydration effects on the neutral-zwitterion equilibrium of phenylalaninePawel Rodziewicz, Nikos L Doltsinis
The Journal of Physical Chemistry. A|September 25, 2007
Formamide dimers: a computational and matrix isolation studyArtur Mardyukov, Elsa Sanchez-Garcia, Pawel Rodziewicz, et al.
The Journal of Organic Chemistry|May 29, 2008
A domino annulation reaction under Willgerodt-Kindler conditionsDaniel Kadzimirsz, Daniel Kramer, Lertnarong Sripanom, et al.
The Journal of Chemical Physics|December 31, 2022
ReaxFF-based nonadiabatic dynamics method for azobenzene derivativesHelena Osthues, Nikos L Doltsinis
The Journal of Chemical Physics|October 27, 2016
Towards understanding photomigration: Insights from atomistic simulations of azopolymer films explicitly including light-induced isomerization dynamicsMarcus Böckmann, Nikos L Doltsinis
The Journal of Chemical Physics|April 20, 2005
Comment on "Excitations in photoactive molecules from quantum Monte Carlo" [J. Chem. Phys. 121, 5836 (2004)]Nikos L Doltsinis, Karin Fink
Physical Review Letters|April 17, 2002
Nonadiabatic Car-Parrinello molecular dynamicsNikos L Doltsinis, Dominik Marx
Physical Chemistry Chemical Physics : PCCP|January 25, 2020
Exciton transfer free energy from Car-Parrinello molecular dynamicsChristian Schwermann, Nikos L Doltsinis
The Journal of Chemical Physics|October 16, 2021
Adaptive partitioning molecular dynamics using an extended Hamiltonian approachJim Bachmann, Nikos L Doltsinis
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