948 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University College LondonGB12 papers
- Max Planck SocietyDE8 papers
- Deutsches Elektronen-Synchrotron DESYDE4 papers
- Center for Free-Electron Laser ScienceDE3 papers
- Charles UniversityCZ3 papers
- Czech Academy of SciencesCZ3 papers
- Technical University of DenmarkDK3 papers
- Aarhus UniversityDK2 papers
- Centre National de la Recherche ScientifiqueFR2 papers
- Chinese Academy of SciencesCN2 papers
- Czech Academy of Sciences, Institute of Organic Chemistry and BiochemistryCZ2 papers
- ETH ZurichCH2 papers
9 papers · 1 filter
Relativistic Cholesky-decomposed density matrix MP2
Benjamin Helmich-Paris, Michal Repisky, Lucas Visscher
In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order Møller-Plesset perturbation theory (MP2) energies. The working equations…
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}{…
The rotation-vibration spectrum of methyl fluoride from first principles
Alec Owens, Andrey Yachmenev, Jochen Küpper +2
Accurate \textit{ab initio} calculations on the rotation-vibration spectrum of methyl fluoride (\ce{CH3F}) are reported. A new nine-dimensional potential energy surface (PES) and d…
ExoMol line lists - XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K
A. Owens, A. Yachmenev, W. Thiel +3
Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, CHCl and CHCl. The line lists, OYT-…