Ab initio quantum scattering calculations for the CO–O2 system and a new CO–O2 potential energy surface: O2 and air broadening of the R(0) line in CO (English)
Free access
- New search for: Zadrożny, Adam
- New search for: Jóźwiak, Hubert
- New search for: Quintas-Sánchez, Ernesto
- New search for: Dawes, Richard
- New search for: Wcisło, Piotr
- New search for: Zadrożny, Adam
- New search for: Jóźwiak, Hubert
- New search for: Quintas-Sánchez, Ernesto
- New search for: Dawes, Richard
- New search for: Wcisło, Piotr
In:
The Journal of Chemical Physics
;
157
, 17
;
10
;
2022
- Article (Journal) / Electronic Resource
-
Title:Ab initio quantum scattering calculations for the CO–O2 system and a new CO–O2 potential energy surface: O2 and air broadening of the R(0) line in CO
-
Additional title:Zadrożny et al.
-
Contributors:Zadrożny, Adam ( author ) / Jóźwiak, Hubert ( author ) / Quintas-Sánchez, Ernesto ( author ) / Dawes, Richard ( author ) / Wcisło, Piotr ( author )
-
Published in:The Journal of Chemical Physics ; 157, 17 ; 10
-
Publisher:
- New search for: AIP Publishing LLC
-
Publication date:2022-11-07
-
Size:10 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Keywords:
-
Source:
Table of contents – Volume 157, Issue 17
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
-
Photoelectron imaging of cryogenically cooled BiO− and BiO2− anionsKocheril, G. Stephen / Gao, Han-Wen / Yuan, Dao-Fu / Wang, Lai-Sheng et al. | 2022
-
Supported or unsupported three-center two-electron bonds? A criterion based on Interference Energy AnalysisSousa, David Wilian Oliveira de / Nascimento, Marco Antonio Chaer et al. | 2022
-
Ultrafast 2DIR comparison of rotational energy transfer, isolated binary collision breakdown, and near critical fluctuations in Xe and SF6 solutionsRotondaro, Matthew C. / Jain, Arkash / Erramilli, Shyamsunder / Ziegler, Lawrence D. et al. | 2022
-
Quenching transitions for the rovibrational transitions of water: Ortho-H2O in collision with ortho- and para-H2Wiesenfeld, Laurent et al. | 2022
-
Kinetic coefficient for ice–water interface from simulated non-equilibrium relaxation at coexistenceAddula, Ravi Kumar Reddy / Peters, Baron et al. | 2022
-
Improved torque estimator for condensed-phase quasicentroid molecular dynamicsTrenins, George / Haggard, Christopher / Althorpe, Stuart C. et al. | 2022
-
How good are recent density functionals for ground and excited states of one-electron systems?Schwalbe, Sebastian / Trepte, Kai / Lehtola, Susi et al. | 2022
-
Pivot invariance of multiconfiguration perturbation theory via frame vectorsSzabados, Á. / Margócsy, Á. / Surján, P. R. et al. | 2022
-
Ligancy effects on nucleation kineticsRizzi, L. G. / Viegas, G. / Auer, S. et al. | 2022
-
Dual exponential coupled cluster theory: Unitary adaptation, implementation in the variational quantum eigensolver framework and pilot applicationsHalder, Dipanjali / Prasannaa, V. S. / Maitra, Rahul et al. | 2022
-
Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentialsIbrahim, Alexander / Roy, Pierre-Nicholas et al. | 2022
-
The fourth-order expansion of the exchange hole and neural networks to construct exchange–correlation functionalsCuierrier, Etienne / Roy, Pierre-Olivier / Wang, Rodrigo / Ernzerhof, Matthias et al. | 2022
-
Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2Goldzak, Tamar / Wang, Xiao / Ye, Hong-Zhou / Berkelbach, Timothy C. et al. | 2022
-
Response to “Comment on ‘Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions’” [J. Chem. Phys. 156, 034302 (2022)]Parsaeifard, Behnam / Krummenacher, Marco / Goedecker, Stefan et al. | 2022
-
Atomistic structure search using local surrogate modelRønne, Nikolaj / Christiansen, Mads-Peter V. / Slavensky, Andreas Møller / Tang, Zeyuan / Brix, Florian / Pedersen, Mikkel Elkjær / Bisbo, Malthe Kjær / Hammer, Bjørk et al. | 2022
-
Local order parameter that distinguishes crystalline and amorphous portions in polymer crystal lamellaeTakano, F. / Hiratsuka, M. / Aoyagi, T. / Takahashi, K. Z. et al. | 2022
-
Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculationsKincaid, Benjamin / Wang, Guangming / Zhou, Haihan / Mitas, Lubos et al. | 2022
-
Mapping out the glassy landscape of a mesoscopic elastoplastic modelKumar, D. / Patinet, S. / Maloney, C. E. / Regev, I. / Vandembroucq, D. / Mungan, M. et al. | 2022
-
Spin-vibronic interaction induced reverse intersystem crossing: A case study with TXO-TPA and TXO-PhCz moleculesKarak, Pijush / Ruud, Kenneth / Chakrabarti, Swapan et al. | 2022
-
Finite-temperature stability of hydrocarbons: Fullerenes vs flakesPerez-Mellor, Ariel Francis / Parneix, Pascal / Calvo, Florent / Falvo, Cyril et al. | 2022
-
Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effectWang, Jonathan J. / Gong, Jie / McGaughey, Alan J. H. / Segal, Dvira et al. | 2022
-
Exact constraints and appropriate norms in machine-learned exchange-correlation functionalsPokharel, Kanun / Furness, James W. / Yao, Yi / Blum, Volker / Irons, Tom J. P. / Teale, Andrew M. / Sun, Jianwei et al. | 2022
-
The Wigner localization of interacting electrons in a one-dimensional harmonic potentialTelleria-Allika, Xabier / Escobar Azor, Miguel / François, Grégoire / Bendazzoli, Gian Luigi / Matxain, Jon M. / Lopez, Xabier / Evangelisti, Stefano / Berger, J. Arjan et al. | 2022
-
On the role of intermolecular vibrational motions for ice polymorphs. IV. Anisotropy in the thermal expansivity and the nonaffine deformation for ice IX and IIITanaka, Hideki / Matsumoto, Masakazu / Yagasaki, Takuma et al. | 2022
-
Proton-transfer spectroscopy beyond the normal-mode scenarioBrünig, Florian N. / Hillmann, Paul / Kim, Won Kyu / Daldrop, Jan O. / Netz, Roland R. et al. | 2022
-
The impact of the electric field of metal ions on the vibrations and internal hydrogen bond strength in alkali metal ion di- and triglycine complexesMeyer, Katharina A. E. / Nickson, Kathleen A. / Garand, Etienne et al. | 2022
-
TriMem: A parallelized hybrid Monte Carlo software for efficient simulations of lipid membranesSiggel, Marc / Kehl, Sebastian / Reuter, Klaus / Köfinger, Jürgen / Hummer, Gerhard et al. | 2022
-
Many recent density functionals are numerically ill-behavedLehtola, Susi / Marques, Miguel A. L. et al. | 2022
-
Vibronic coupling in the ground and excited states of the imidazole radical cationTrofimov, A. B. / Skitnevskaya, A. D. / Grigoricheva, E. K. / Gromov, E. V. / Köppel, H. et al. | 2022
-
Probing drift velocity dispersion in MAPbI3 photovoltaic cells with nonlinear photocurrent spectroscopyOuyang, Zhenyu / Yan, Liang / You, Wei / Moran, Andrew M. et al. | 2022
-
A modernized view of coherence pathways applied to magnetic resonance experiments in unstable, inhomogeneous fieldsBeaton, Alec A. / Guinness, Alexandria / Franck, John M. et al. | 2022
-
Polarizing insensitive nuclei at ultralow magnetic fields using parahydrogen: A facile route to optimize adiabatic magnetic field sweepsKozinenko, Vitaly P. / Kiryutin, Alexey S. / Yurkovskaya, Alexandra V. et al. | 2022
-
Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approachFay, Thomas P. / Limmer, David T. et al. | 2022
-
Emergent properties from CuPd alloy films under near-infrared excitationManoukian, Gregory A. / Kizilkaya, Orhan / Lendinez, Sergi / Manuel, Luis D. B. / Leite, Tiago R. / Shirali, Karunya S. / Shelton, William A. / Sprunger, Phillip T. / Baxter, Jason B. / McPeak, Kevin M. et al. | 2022
-
Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processesMaier, J. Charlie / Jackson, Nicholas E. et al. | 2022
-
Order of magnitude reduction in Joule heating of single molecular junctions between graphene electrodesLi, Gen / Hu, Bing-Zhong / Mao, Wen-Hao / Yang, Nuo / Lü, Jing-Tao et al. | 2022
-
Quantitative and space-resolved in situ 1D EPR imaging for the detection of metallic lithium depositsGeng, Fushan / Lu, Guozhong / Liao, Yuxin / Shen, Ming / Hu, Bingwen et al. | 2022
-
Ab initio quantum scattering calculations for the CO–O2 system and a new CO–O2 potential energy surface: O2 and air broadening of the R(0) line in COZadrożny, Adam / Jóźwiak, Hubert / Quintas-Sánchez, Ernesto / Dawes, Richard / Wcisło, Piotr et al. | 2022
-
Radiation-induced transformation of the C2H2⋯NH3 complex in cryogenic media: Identification of C2H2⋯NH2∙ complex and evidence of cold synthetic routesVolosatova, Anastasia D. / Zasimov, Pavel V. / Feldman, Vladimir I. et al. | 2022
-
Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolationVarandas, A. J. C. et al. | 2022
-
Role of mixing thermodynamic properties on the Soret effectKiyosawa, Tomohiro / Shimizu, Masahiro / Matsuoka, Jun / Nakashima, Kento / Sato, Kenzo / Nishi, Masayuki / Shimotsuma, Yasuhiko / Miura, Kiyotaka et al. | 2022
-
Identity of the reversible hole traps in InP/ZnSe core/shell quantum dotsKelley, Anne Myers / Cavanaugh, Paul / Sun, Haochen / Wang, Xudong / Bautista, Maria J. / Jen-La Plante, Ilan / Ippen, Christian / Kelley, David F. et al. | 2022
-
Comment on “Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions” [J. Chem. Phys. 156, 034302 (2022)]Pozdnyakov, Sergey N. / Willatt, Michael J. / Bartók, Albert P. / Ortner, Christoph / Csányi, Gábor / Ceriotti, Michele et al. | 2022
-
Influence of the coordination defects on the dynamics and the potential energy landscape of two-dimensional silicaRoy, Projesh Kumar / Heuer, Andreas et al. | 2022
-
Koopmans’ theorem and selection rules for one-electron ionization processes in orbitally degenerate systemsPlakhutin, Boris N. et al. | 2022
-
Polaronic optical transitions in hematite (α-Fe2O3) revealed by first-principles electron–phonon couplingShelton, Jacob L. / Knowles, Kathryn E. et al. | 2022
-
Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third orderFedotov, Daniil A. / Scott, Mikael / Scheurer, Maximilian / Rehn, Dirk R. / Dreuw, Andreas / Coriani, Sonia et al. | 2022
-
Quantum mechanics of open systems: Dissipaton theoriesWang, Yao / Yan, YiJing et al. | 2022
-
Microrheology of a thermosensitive gelling polymer for cell cultureBuzzaccaro, Stefano / Ruzzi, Vincenzo / Faleo, Tommaso / Piazza, Roberto et al. | 2022
-
Radiative cooling of polyyne anions: C4H− and C6H−Zhu, Boxing / Bull, James N. / Navarro Navarrete, José E. / Schmidt-May, Alice F. / Cederquist, Henrik / Schmidt, Henning T. / Zettergren, Henning / Stockett, Mark H. et al. | 2022