Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction (English)
- New search for: Lin, Wei
- New search for: Varga, Zoltan
- New search for: Song, Guoliang
- New search for: Paukku, Yuliya
- New search for: Truhlar, Donald G.
- New search for: Lin, Wei
- New search for: Varga, Zoltan
- New search for: Song, Guoliang
- New search for: Paukku, Yuliya
- New search for: Truhlar, Donald G.
In:
The Journal of Chemical Physics
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144
, 2
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11
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2016
- Article (Journal) / Electronic Resource
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Title:Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction
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Contributors:Lin, Wei ( author ) / Varga, Zoltan ( author ) / Song, Guoliang ( author ) / Paukku, Yuliya ( author ) / Truhlar, Donald G. ( author )
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Published in:The Journal of Chemical Physics ; 144, 2 ; 11
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2016-01-14
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Size:11 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 144, Issue 2
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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Observations and analysis with the spline-based Rydberg–Klein–Rees approach for the state of Rb2Yang, Jinxin / Guan, Yafei / Zhao, Wei / Zhou, Zhaoyu / Han, Xiaomin / Ma, Jie / Sovkov, Vladimir B. / Ivanov, Valery S. / Ahmed, Ergin H. / Lyyra, A. Marjatta et al. | 2016
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Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reactionLin, Wei / Varga, Zoltan / Song, Guoliang / Paukku, Yuliya / Truhlar, Donald G. et al. | 2016
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Full empirical potential curves for the X1Σ+ and A1Π states of CH+ from a direct-potential-fit analysisCho, Young-Sang / Le Roy, Robert J. et al. | 2016
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Global analysis of the high temperature infrared emission spectrum of 12CH4 in the dyad (ν2/ν4) regionAmyay, Badr / Louviot, Maud / Pirali, Olivier / Georges, Robert / Vander Auwera, Jean / Boudon, Vincent et al. | 2016
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A perturbation theoretic approach to the Riccati equation for the Floquet energies, spectral intensities, and cutoff energy of harmonic generation in photon emission from nonadiabatic electron-transfer dynamics driven by infrared CW laser fieldsMizuno, Yuta / Arasaki, Yasuki / Takatsuka, Kazuo et al. | 2016
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A theoretical investigation of the influence of gold nanosphere size on the decay and energy transfer rates and efficiencies of quantum emittersMarocico, Cristian A. / Zhang, Xia / Bradley, A. Louise et al. | 2016
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Two-pulse control over double ionization pathways in CO2Erattupuzha, Sonia / Larimian, Seyedreza / Baltuška, Andrius / Xie, Xinhua / Kitzler, Markus et al. | 2016
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Response to “Comment on ‘Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2+), and anionic (Fe2−) species”’ [J. Chem. Phys. 144, 027101 (2016)]Kalemos, Apostolos et al. | 2016
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A two-layer approach to the coupled coherent states methodGreen, James A. / Grigolo, Adriano / Ronto, Miklos / Shalashilin, Dmitrii V. et al. | 2016
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Optimizing molecular properties using a relative index of thermodynamic stability and global optimization techniquesFournier, René / Mohareb, Amir et al. | 2016
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New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy conservationHomman, Ahmed-Amine / Maillet, Jean-Bernard / Roussel, Julien / Stoltz, Gabriel et al. | 2016
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Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)Müller, Moritz / Diller, Katharina / Maurer, Reinhard J. / Reuter, Karsten et al. | 2016
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Non-Markovian dynamics of single- and two-qubit systems interacting with Gaussian and non-Gaussian fluctuating transverse environmentsRossi, Matteo A. C. / Paris, Matteo G. A. et al. | 2016
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Growth of metalloid aluminum clusters on graphene vacanciesAlnemrat, Sufian / Mayo, Dennis H. / DeCarlo, Samantha / Hooper, Joseph P. et al. | 2016
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Ab initio adiabatic and quasidiabatic potential energy surfaces of H+ + CO system: A study of the ground and the first three excited electronic statesSaheer, V. C. / Kumar, Sanjay et al. | 2016
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Decomposition of cyclohexane ion induced by intense femtosecond laser fields by ion-trap time-of-flight mass spectrometryYamazaki, Takao / Watanabe, Yusuke / Kanya, Reika / Yamanouchi, Kaoru et al. | 2016
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Variational dynamics of the sub-Ohmic spin-boson model on the basis of multiple Davydov D1 statesWang, Lu / Chen, Lipeng / Zhou, Nengji / Zhao, Yang et al. | 2016
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Resonance effects in elastic cross sections for electron scattering on pyrimidine: Experiment and theoryRegeta, Khrystyna / Allan, Michael / Winstead, Carl / McKoy, Vincent / Mašín, Zdeněk / Gorfinkiel, Jimena D. et al. | 2016
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Comment on “Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2+), and anionic (Fe2−) species” [J. Chem. Phys. 142, 244304 (2015)]Hoyer, Chad E. / Li Manni, Giovanni / Truhlar, Donald G. / Gagliardi, Laura et al. | 2016
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Spectroscopic detectability of the molecular Aharonov-Bohm effectEnglman, R. et al. | 2016
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Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clustersVazhappilly, Tijo / Hembree, Robert H. / Micha, David A. et al. | 2016
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Pattern formation in thin films of polymer solutions: Theory and simulationsSarika, C. K. / Tomar, Gaurav / Basu, J. K. et al. | 2016
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Dynamical density functional theory for microswimmersMenzel, Andreas M. / Saha, Arnab / Hoell, Christian / Löwen, Hartmut et al. | 2016
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Exciton interference revealed by energy dependent exciton transfer rate for ring-structured molecular systemsYan, Yun-An et al. | 2016
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Potential energy surface of triplet N2O2Varga, Zoltan / Meana-Pañeda, Rubén / Song, Guoliang / Paukku, Yuliya / Truhlar, Donald G. et al. | 2016
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Flexible polyelectrolyte chain in a strong electrolyte solution: Insight into equilibrium properties and force-extension behavior from mesoscale simulationMalekzadeh Moghani, Mahdy / Khomami, Bamin et al. | 2016
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Site-resolved multiple-quantum filtered correlations and distance measurements by magic-angle spinning NMR: Theory and applications to spins with weak to vanishing quadrupolar couplingsEliav, U. / Haimovich, A. / Goldbourt, A. et al. | 2016
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Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theoryRiplinger, Christoph / Pinski, Peter / Becker, Ute / Valeev, Edward F. / Neese, Frank et al. | 2016
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The mechanism of the emergence of distinct overstretched DNA statesZhu, You-Liang / Lu, Zhong-Yuan / Sun, Zhao-Yan et al. | 2016
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The “anomalous” dynamics of decahyroisoquinoline revisitedCasalini, R. / Roland, C. M. et al. | 2016
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Depletion-induced forces and crowding in polymer-nanoparticle mixtures: Role of polymer shape fluctuations and penetrabilityLim, Wei Kang / Denton, Alan R. et al. | 2016
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Absolute cross sections for electronic excitation of pyrimidine by electron impactRegeta, Khrystyna / Allan, Michael / Mašín, Zdeněk / Gorfinkiel, Jimena D. et al. | 2016
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Many-body effects and excitonic features in 2D biphenylene carbonLüder, Johann / Puglia, Carla / Ottosson, Henrik / Eriksson, Olle / Sanyal, Biplab / Brena, Barbara et al. | 2016
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On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenolZhu, Xiaolei / Yarkony, David R. et al. | 2016
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Communication: Electrical rectification of C59N: The role of anchoring and doping sitesTawfik, Sherif Abdulkader / Cui, X. Y. / Ringer, S. P. / Stampfl, C. et al. | 2016
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Torsion-rotation-vibration effects in the ground and first excited states of methacrolein, a major atmospheric oxidation product of isopreneZakharenko, O. / Motiyenko, R. A. / Aviles Moreno, J.-R. / Jabri, A. / Kleiner, I. / Huet, T. R. et al. | 2016
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A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limitDou, Wenjie / Subotnik, Joseph E. et al. | 2016
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The contribution of the delayed ionization in strong-field nonsequential double ionizationChen, Yinbo / Zhou, Yueming / Li, Yang / Li, Min / Lan, Pengfei / Lu, Peixiang et al. | 2016
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Theoretical analysis of the S2←S0 vibronic spectrum of the 2-pyridone dimerKopec, Sabine / Köppel, Horst et al. | 2016
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Erratum: “Compressible generalized hybrid Monte Carlo” [J. Chem. Phys. 140, 174108 (2014)]Fang, Youhan / Sanz-Serna, J. M. / Skeel, Robert D. et al. | 2016
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Efficient measurement of point-to-set correlations and overlap fluctuations in glass-forming liquidsBerthier, Ludovic / Charbonneau, Patrick / Yaida, Sho et al. | 2016
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New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approachShakib, Farnaz A. / Hanna, Gabriel et al. | 2016
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Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspectiveCoriani, Sonia / Pawłowski, Filip / Olsen, Jeppe / Jørgensen, Poul et al. | 2016
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Solvated molecular dynamics of LiCN isomerization: All-atom argon solvent versus a generalized Langevin bathJunginger, Andrej / Garcia-Muller, Pablo L. / Borondo, F. / Benito, R. M. / Hernandez, Rigoberto et al. | 2016