22 citations · 29 across the 3 of their papers we have counts for
5 papers
The C(P) + O() CO CO()+ O(D)/O(P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K
Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk +2
Thermal rates for the C(P) + O() CO()+ O(D)/O(P) reaction are investigated over a wide temperature range based on quasi classica…
N: Full-Dimensional Potential Energy Surface, Vibrational Energy Levels and Ground State Dynamics
Debasish Koner, Max Schwilk, Sarbani Patra +2
The fundamentals and higher vibrationally excited states for the N ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensio…
Large yet bounded: Spin gap ranges in carbenes
Max Schwilk, Diana N. Tahchieva, O. Anatole von Lilienfeld
Despite its relevance for chemistry, the electronic structure of free carbenes throughout chemical space has not yet been studied in a systematic manner. We explore a large and sys…
The Reaction: Thermal and Vibrational Relaxation Rates for the A, A and A States
Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk +2
The kinetics and vibrational relaxation of the reaction is investigated over a wide temperature ra…
Machine learning the computational cost of quantum chemistry
Stefan Heinen, Max Schwilk, Guido Falk von Rudorff +1
Computational quantum mechanics based molecular and materials design campaigns consume increasingly more high-performance compute resources, making improved job scheduling efficien…