165 citations · 582 across the 12 of their papers we have counts for
12 papers
Structure-based Sampling and Self-correcting Machine Learning for Accurate Calculations of Potential Energy Surfaces and Vibrational Levels
Pavlo O. Dral, Alec Owens, Sergei N. Yurchenko +1
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learni…
A global \textit{ab initio} dipole moment surface for methyl chloride
Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev +2
A new dipole moment surface (DMS) for methyl chloride has been generated at the CCSD(T)/aug-cc-pVQZ(+d for Cl) level of theory. To represent the DMS, a symmetry-adapted analytic re…
Enhanced sensitivity to a possible variation of the proton-to-electron mass ratio in ammonia
Alec Owens, Sergei N. Yurchenko, Walter Thiel +1
Numerous accidental near-degeneracies exist between the and rotation-vibration energy levels of ammonia. Transitions between these two states possess significantly enh…
A global potential energy surface and dipole moment surface for silane
Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev +1
A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{…
Accurate prediction of HO and DO sensitivity coefficients to probe a variable proton-to-electron mass ratio
Alec Owens, Sergei N. Yurchenko, Oleg L. Polyansky +3
The mass sensitivity of the vibration-rotation-inversion transitions of HO, HO, and DO is investigated variationally using the nuclear…
Accurate \textit{ab initio} vibrational energies of methyl chloride
Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev +2
Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level \textit{ab initio} theory for the two main isotopologues of methyl chloride, CH$_{3}{…