Natalie Orms

Singlet–triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory

Natalie Orms, Anna I. Krylov · Physical Chemistry Chemical Physics · 2018 · 65 citations

Magnetic Properties, Engineering, Low-dimensional Magnetism +23

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach

Natalie Orms, Dirk R. Rehn, Andreas Dreuw et al. · Journal of Chemical Theory and Computation · 2017 · 55 citations · Full text

Engineering, Magnetic Resonance, Computational Chemistry +17

New algorithms for iterative matrix‐free eigensolvers in quantum chemistry

Dmitry Zuev, Eugene Vecharynski, Chao Yang et al. · Journal of Computational Chemistry · 2014 · 54 citations · Full text

Numerical Analysis, Localized Excited State, Engineering +18

Proton Transfer in Nucleobases is Mediated by Water

Kirill Khistyaev, Amir Golan, Ksenia B. Bravaya et al. · The Journal of Physical Chemistry A · 2013 · 50 citations · Full text

Proton Transfer Coordinate, Biochemistry, Bioenergetics +11

An <i>ab Initio</i> Exploration of the Bergman Cyclization

Adam Luxon, Natalie Orms, R. P. F. Kanters et al. · The Journal of Physical Chemistry A · 2017 · 19 citations