382 citations · 1.7k across the 36 of their papers we have counts for
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Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111)
Haiyuan Wang, Sergey V. Levchenko, Thorsten Schultz +3
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yie…
Elucidating the NuclearQuantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Yair Litman, Jeremy O. Richardson, Takashi Kumagai +1
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic pot…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
Honghui Shang, Nathaniel Raimbault, Patrick Rinke +3
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material p…