Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen (English)
- New search for: Shu, Yinan
- New search for: Kryven, Joanna
- New search for: Sampaio de Oliveira-Filho, Antonio Gustavo
- New search for: Zhang, Linyao
- New search for: Song, Guo-Liang
- New search for: Li, Shaohong L.
- New search for: Meana-Pañeda, Rubén
- New search for: Fu, Bina
- New search for: Bowman, Joel M.
- New search for: Truhlar, Donald G.
- New search for: Shu, Yinan
- New search for: Kryven, Joanna
- New search for: Sampaio de Oliveira-Filho, Antonio Gustavo
- New search for: Zhang, Linyao
- New search for: Song, Guo-Liang
- New search for: Li, Shaohong L.
- New search for: Meana-Pañeda, Rubén
- New search for: Fu, Bina
- New search for: Bowman, Joel M.
- New search for: Truhlar, Donald G.
In:
The Journal of Chemical Physics
;
151
, 10
;
25
;
2019
- Article (Journal) / Electronic Resource
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Title:Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen
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Additional title:Shu et al.
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Contributors:Shu, Yinan ( author ) / Kryven, Joanna ( author ) / Sampaio de Oliveira-Filho, Antonio Gustavo ( author ) / Zhang, Linyao ( author ) / Song, Guo-Liang ( author ) / Li, Shaohong L. ( author ) / Meana-Pañeda, Rubén ( author ) / Fu, Bina ( author ) / Bowman, Joel M. ( author ) / Truhlar, Donald G. ( author )
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Published in:The Journal of Chemical Physics ; 151, 10 ; 25
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2019-09-14
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Size:25 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 151, Issue 10
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.
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Probing gaseous molecular structure by molecular-frame photoelectron angular distributionsFukuzawa, Hironobu / Yamada, Syuhei / Sakakibara, Yuta / Tachibana, Tetsuya / Ito, Yuta / Takanashi, Tsukasa / Nishiyama, Toshiyuki / Sakai, Tsukasa / Nagaya, Kiyonobu / Saito, Norio et al. | 2019
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UV-induced conformational isomerization and photochemistry of 3-chloro-4-methoxybenzaldehyde in cryogenic inert matricesOgruc Ildiz, G. / Konarska, J. / Fausto, R. et al. | 2019
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Susceptibility of two-dimensional resonance Raman spectroscopies to cascades involving solute and solvent moleculesCheshire, Thomas P. / Moran, Andrew M. et al. | 2019
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Density-dependent finite system-size effects in equilibrium molecular dynamics estimation of shear viscosity: Hydrodynamic and configurational studyKim, Kang-Sahn / Kim, Changho / Karniadakis, George Em / Lee, Eok Kyun / Kozak, John J. et al. | 2019
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Excited state dynamics of the s-trans-1, 3-butadiene cation: An ab initio quantum dynamical analysisNikoobakht, Behnam / Dreuw, Andreas / Köppel, Horst et al. | 2019
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Spectral theory of imperfect diffusion-controlled reactions on heterogeneous catalytic surfacesGrebenkov, Denis S. et al. | 2019
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Mechanism of stimulated Mie scattering: Light-induced redistribution of self-assembled nanospheres of two-photon absorbing chromophoreHe, Guang S. / Hu, Wenbo / Baev, Alexander / Kannan, Ramamurthi / Tan, Loon-Seng / Prasad, Paras N. et al. | 2019
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Exact diagonal representation of normal mode energy, occupation number, and heat current for phonon-dominated thermal transportRaj, Anant / Eapen, Jacob et al. | 2019
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Photo-ionization and fragmentation of Sc3N@C80 following excitation above the Sc K-edgeObaid, Razib / Schnorr, Kirsten / Wolf, Thomas J. A. / Takanashi, Tsukasa / Kling, Nora G. / Kooser, Kuno / Nagaya, Kiyonobu / Wada, Shin-ichi / Fang, Li / Augustin, Sven et al. | 2019
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The ground state, quadrupole-bound anion of succinonitrile revisitedLiu, Gaoxiang / Ciborowski, Sandra M. / Graham, Jacob D. / Buytendyk, Allyson M. / Bowen, Kit H. et al. | 2019
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Microscopic derivation of coarse-grained, energy-conserving generalized Langevin dynamicsIzvekov, Sergei et al. | 2019
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Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)Clark, Jennifer A. / Santiso, Erik E. / Frischknecht, Amalie L. et al. | 2019
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Evolution of structure and dynamics of thermo-reversible nanoparticle gels—A combined XPCS and rheology studyBahadur, Divya / Zhang, Qingteng / Dufresne, Eric M. / Grybos, Pawel / Kmon, Piotr / Leheny, Robert L. / Maj, Piotr / Narayanan, Suresh / Szczygiel, Robert / Swan, James W. et al. | 2019
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An equation of state for Stockmayer fluids based on a perturbation theory for dipolar hard spheresTheiss, Marc / van Westen, Thijs / Gross, Joachim et al. | 2019
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On a new nitrogen sX hydrate from ice XVIIMassani, B. / Conway, L. J. / Hermann, A. / Loveday, J. et al. | 2019
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Electronic and vibrational relaxation dynamics of NH3 Rydberg states probed by vacuum-ultraviolet time-resolved photoelectron imagingSvoboda, Vít / Wang, Chuncheng / Waters, Max D. J. / Wörner, Hans Jakob et al. | 2019
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Self-assembly of Janus disks confined in a slitBaran, Ł. / Borówko, M. / Rżysko, W. / Patrykiejew, A. et al. | 2019
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Wave attenuation in glasses: Rayleigh and generalized-Rayleigh scattering scalingMoriel, Avraham / Kapteijns, Geert / Rainone, Corrado / Zylberg, Jacques / Lerner, Edan / Bouchbinder, Eran et al. | 2019
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Strong dependence of the nano-bio interactions on core morphology and layer composition of ultrasmall nanostructuresHassan, Sergio A. et al. | 2019
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Vibronic coupling in the F·CH4 prereactive complexSchäpers, Daniela / Manthe, Uwe et al. | 2019
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Coincidence of the freezing and the onset of caging in hard sphere and Lennard-Jones fluidsRuiz-Franco, J. / Zaccarelli, E. / Schöpe, H. J. / van Megen, W. et al. | 2019
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Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogenShu, Yinan / Kryven, Joanna / Sampaio de Oliveira-Filho, Antonio Gustavo / Zhang, Linyao / Song, Guo-Liang / Li, Shaohong L. / Meana-Pañeda, Rubén / Fu, Bina / Bowman, Joel M. / Truhlar, Donald G. et al. | 2019
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Low torsional barrier challenges in the microwave spectrum of 2,4-dimethylanisoleFerres, Lynn / Stahl, Wolfgang / Nguyen, Ha Vinh Lam et al. | 2019
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Controlling polaron formation at hematite surfaces by molecular functionalization probed by XUV reflection-absorption spectroscopyBiswas, Somnath / Wallentine, Spencer / Bandaranayake, Savini / Baker, L. Robert et al. | 2019
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Liquid-hexatic-solid phase transition of a hard-core lattice gas with third neighbor exclusionDarjani, Shaghayegh / Koplik, Joel / Banerjee, Sanjoy / Pauchard, Vincent et al. | 2019
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Photoinduced valence tautomerism of a cobalt-dioxolene complex revealed with femtosecond M-edge XANESAsh, Ryan / Zhang, Kaili / Vura-Weis, Josh et al. | 2019
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Hydration of monovalent and divalent cations near a cathode surfaceKiyohara, Kenji / Kawai, Yusuke et al. | 2019
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Approximating dynamic proximity with a hybrid geometry energy-based kernel for diffusion mapsTan, Qingzhe / Duan, Mojie / Li, Minghai / Han, Li / Huo, Shuanghong et al. | 2019
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The role of pressure in inverse design for assemblyLindquist, Beth A. / Jadrich, Ryan B. / Howard, Michael P. / Truskett, Thomas M. et al. | 2019
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Particle-particle ladder based basis-set corrections applied to atoms and molecules using coupled-cluster theoryIrmler, Andreas / Grüneis, Andreas et al. | 2019
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Observation of a weak intra-residue C5 hydrogen-bond in a dipeptide containing Gly-Pro sequenceKumar, Satish / Mishra, Kamal K. / Singh, Santosh K. / Borish, Kshetrimayum / Dey, Sanjit / Sarkar, Biplab / Das, Aloke et al. | 2019
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Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotationsRivero, Uxía / Unke, Oliver T. / Meuwly, Markus / Willitsch, Stefan et al. | 2019
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A study of non-iterative triples contributions in relativistic equation-of-motion coupled-cluster calculations using an exact two-component Hamiltonian with atomic mean-field spin-orbit integrals: Application to uranyl and other heavy-element compoundsCheng, Lan et al. | 2019
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Imaging the nonreactive collisional quenching dynamics of NO (A2) radicals with O2 (X3Σg−)Blackshaw, K. Jacob / Quartey, Naa-Kwarley / Korb, Robert T. / Hood, David J. / Hettwer, Christian D. / Kidwell, Nathanael M. et al. | 2019
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Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamicsPápai, Mátyás / Rozgonyi, Tamás / Penfold, Thomas J. / Nielsen, Martin M. / Møller, Klaus B. et al. | 2019
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Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulationsMichl, Jakob / Sega, Marcello / Dellago, Christoph et al. | 2019