Max Schwilk

activity

20192023

most citedThe

N (^{4} S) + O_{2} (X^{3} Σ_{g}^{-}) \leftrightarrow O (^{3} P) + NO (X^{2} Π)

Reaction: Thermal and Vibrational Relaxation Rates for the

^{2}

^{'}

^{4}

^{'}

and

^{2}

^{''}

States

43 citations · 125 across the 8 of their papers we have counts for

collaborators

8 papers

physics.chem-ph2023★ 11 cited

Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions

Ardita Kilaj, Silvan Käser, Jia Wang +7

Recent advances in experimental methodology enabled studies of the quantum-state and conformational dependence of chemical reactions under precisely controlled conditions in the ga…

physics.chem-ph2021

Non-covalent interactions between molecular dimers (S66) in electric fields

Max Schwilk, Pál D. Mezei, Diana N. Tahchieva +1

We present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level o…

physics.chem-ph2021★ 1 cited

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions

Ardita Kilaj, Jia Wang, Patrik Stranak +6

Diels-Alder cycloadditions are efficient routes for the synthesis of cyclic organic compounds. There has been a long-standing discussion whether these reactions proceed via stepwis…

physics.chem-ph2021

The C( $^{3}$ P) + O $_{2}$ ( $^{3} Σ_{g}^{-}$ ) $\leftrightarrow$ CO $_{2}$ $\leftrightarrow$ CO( $^{1} Σ^{+}$ )+ O( $^{1}$ D)/O( $^{3}$ 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( $^{3}$ P) + O $_{2}$ ( $^{3} Σ_{g}^{-}$ ) $\leftrightarrow$ CO( $^{1} Σ^{+}$ )+ O( $^{1}$ D)/O( $^{3}$ P) reaction are investigated over a wide temperature range based on quasi classica…

physics.chem-ph2020★ 7 cited

N $_{3}^{+}$ : 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 $_{3}^{+}$ ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensio…

physics.chem-ph2020★ 22 cited

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…

physics.chem-ph2019★ 43 cited

The $N (^{4} S) + O_{2} (X^{3} Σ_{g}^{-}) \leftrightarrow O (^{3} P) + NO (X^{2} Π)$ Reaction: Thermal and Vibrational Relaxation Rates for the $^{2}$ A $^{'}$ , $^{4}$ A $^{'}$ and $^{2}$ A $^{''}$ States

Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk +2

The kinetics and vibrational relaxation of the $N (^{4} S) + O_{2} (X^{3} Σ_{g}^{-}) \leftrightarrow O (^{3} P) + NO (X^{2} Π)$ reaction is investigated over a wide temperature ra…

physics.chem-ph2019★ 41 cited

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…