Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide (English)
- New search for: Crusius, Johann-Philipp
- New search for: Hellmann, Robert
- New search for: Hassel, Egon
- New search for: Bich, Eckard
- New search for: Crusius, Johann-Philipp
- New search for: Hellmann, Robert
- New search for: Hassel, Egon
- New search for: Bich, Eckard
In:
The Journal of Chemical Physics
;
142
, 24
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8
;
2015
- Article (Journal) / Electronic Resource
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Title:Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide
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Contributors:Crusius, Johann-Philipp ( author ) / Hellmann, Robert ( author ) / Hassel, Egon ( author ) / Bich, Eckard ( author )
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Published in:The Journal of Chemical Physics ; 142, 24 ; 8
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2015-06-28
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Size:8 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 142, Issue 24
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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Selection of active spaces for multiconfigurational wavefunctionsKeller, Sebastian / Boguslawski, Katharina / Janowski, Tomasz / Reiher, Markus / Pulay, Peter et al. | 2015
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Selective encapsulation by Janus particlesLi, Wei / Ruth, Donovan / Gunton, James D. / Rickman, Jeffrey M. et al. | 2015
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Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2+), and anionic (Fe2−) speciesKalemos, Apostolos et al. | 2015
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The multi-configurational time-dependent Hartree approach revisitedManthe, Uwe et al. | 2015
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Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulationsCao, Jun et al. | 2015
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Thermoelectric energy recovery at ionic-liquid/electrode interfaceBonetti, Marco / Nakamae, Sawako / Huang, Bo Tao / Salez, Thomas J. / Wiertel-Gasquet, Cécile / Roger, Michel et al. | 2015
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Self-crowding induced phase separation in protein dispersionsStegen, J. / van der Schoot, P. et al. | 2015
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A model study of assisted adiabatic transfer of population in the presence of collisional dephasingMasuda, Shumpei / Rice, Stuart A. et al. | 2015
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Pressure-induced reversible phase transition in thiourea dioxide crystalWang, Qinglei / Yan, Tingting / Wang, Kai / Zhu, Hongyang / Cui, Qiliang / Zou, Bo et al. | 2015
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A catalytic oligomeric motor that walks along a filament trackHuang, Mu-Jie / Kapral, Raymond et al. | 2015
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On the ultrafast charge migration and subsequent charge directed reactivity in Cl⋯N halogen-bonded clusters following vertical ionizationChandra, Sankhabrata / Periyasamy, Ganga / Bhattacharya, Atanu et al. | 2015
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Investigation of the CH3Cl + CN− reaction in water: Multilevel quantum mechanics/molecular mechanics studyXu, Yulong / Zhang, Jingxue / Wang, Dunyou et al. | 2015
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Chemical dynamics simulations of the monohydrated OH−(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experimentXie, Jing / Otto, Rico / Wester, Roland / Hase, William L. et al. | 2015
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Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernelBleiziffer, Patrick / Krug, Marcel / Görling, Andreas et al. | 2015
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Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiationList, Nanna Holmgaard / Kauczor, Joanna / Saue, Trond / Jensen, Hans Jørgen Aagaard / Norman, Patrick et al. | 2015
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Variance decomposition in stochastic simulatorsLe Maître, O. P. / Knio, O. M. / Moraes, A. et al. | 2015
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Electronic spectra of linear HC5H and cumulene carbene H2C5Steglich, Mathias / Fulara, Jan / Maity, Surajit / Nagy, Adam / Maier, John P. et al. | 2015
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Clathrate structure-type recognition: Application to hydrate nucleation and crystallisationLauricella, Marco / Meloni, Simone / Liang, Shuai / English, Niall J. / Kusalik, Peter G. / Ciccotti, Giovanni et al. | 2015
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An analytical equation of state for describing isotropic-nematic phase equilibria of Lennard-Jones chain fluids with variable degree of molecular flexibilityvan Westen, Thijs / Oyarzún, Bernardo / Vlugt, Thijs J. H. / Gross, Joachim et al. | 2015
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Stability of micro-Cassie states on rough substratesGuo, Zhenjiang / Liu, Yawei / Lohse, Detlef / Zhang, Xuehua / Zhang, Xianren et al. | 2015
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Adaptive resolution simulation of polarizable supramolecular coarse-grained water modelsZavadlav, Julija / Melo, Manuel N. / Marrink, Siewert J. / Praprotnik, Matej et al. | 2015
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Accurate ab initio vibrational energies of methyl chlorideOwens, Alec / Yurchenko, Sergei N. / Yachmenev, Andrey / Tennyson, Jonathan / Thiel, Walter et al. | 2015
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Sub-Doppler infrared spectroscopy of propargyl radical (H2CCCH) in a slit supersonic expansionChang, Chih-Hsuan / Nesbitt, David J. et al. | 2015
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Nonlinear dielectric response of polar liquidsMatyushov, Dmitry V. et al. | 2015
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Dynamic heterogeneity in crossover spin facilitated model of supercooled liquid and fractional Stokes-Einstein relationChoi, Seo-Woo / Kim, Soree / Jung, YounJoon et al. | 2015
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Fluids confined in wedges and by edges: From cluster integrals to thermodynamic properties referred to different regionsUrrutia, Ignacio et al. | 2015
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Phase field modelling of strain induced crystal growth in an elastic matrixLaghmach, Rabia / Candau, Nicolas / Chazeau, Laurent / Munch, Etienne / Biben, Thierry et al. | 2015
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Photoelectron circular dichroism in the multiphoton ionization by short laser pulses. I. Propagation of single-active-electron wave packets in chiral pseudo-potentialsArtemyev, Anton N. / Müller, Anne D. / Hochstuhl, David / Demekhin, Philipp V. et al. | 2015
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Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow: A non-equilibrium molecular dynamics studyLemarchand, Claire A. / Bailey, Nicholas P. / Todd, Billy D. / Daivis, Peter J. / Hansen, Jesper S. et al. | 2015
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A generalized Derjaguin approximation for electrical-double-layer interactions at arbitrary separationsSchnitzer, Ory / Morozov, Matvey et al. | 2015
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Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposalZhao, Bin / Sun, Zhigang / Guo, Hua et al. | 2015
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Perspective: Treating electron over-delocalization with the DFT+U methodKulik, Heather J. et al. | 2015
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Communication: Rotational excitation of HCl by H: Rigid rotor vs. reactive approachesLique, François et al. | 2015
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Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinatesMackie, Cameron J. / Candian, Alessandra / Huang, Xinchuan / Lee, Timothy J. / Tielens, Alexander G. G. M. et al. | 2015
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Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulationsGottwald, Fabian / Karsten, Sven / Ivanov, Sergei D. / Kühn, Oliver et al. | 2015
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The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation studyDemontis, Pierfranco / Gulín-González, Jorge / Masia, Marco / Sant, Marco / Suffritti, Giuseppe B. et al. | 2015
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Structure, thermodynamic properties, and phase diagrams of few colloids confined in a spherical porePaganini, Iván E. / Pastorino, Claudio / Urrutia, Ignacio et al. | 2015
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Transition matrices and orbitals from reduced density matrix theoryEtienne, Thibaud et al. | 2015
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Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F− + CH3F SN2 and proton-abstraction reactionsSzabó, István / Telekes, Hajnalka / Czakó, Gábor et al. | 2015
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Possible existence of two amorphous phases of d-mannitol related by a first-order transitionZhu, Men / Wang, Jun-Qiang / Perepezko, John H. / Yu, Lian et al. | 2015
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Ten new predicted covalent organic frameworks with strong optical response in the visible and near infraredYang, Li-Ming / Dornfeld, Matthew / Hui, Pik-Mai / Frauenheim, Thomas / Ganz, Eric et al. | 2015
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Operational electrochemical stability of thiophene-thiazole copolymers probed by resonant Raman spectroscopyWade, Jessica / Wood, Sebastian / Beatrup, Daniel / Hurhangee, Michael / Bronstein, Hugo / McCulloch, Iain / Durrant, James R. / Kim, Ji-Seon et al. | 2015
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Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuteriumSmith, Kyle K. G. / Poulsen, Jens Aage / Nyman, Gunnar / Cunsolo, Alessandro / Rossky, Peter J. et al. | 2015
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The temperature and size distribution of large water clusters from a non-equilibrium modelGimelshein, N. / Gimelshein, S. / Pradzynski, C. C. / Zeuch, T. / Buck, U. et al. | 2015
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Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxideCrusius, Johann-Philipp / Hellmann, Robert / Hassel, Egon / Bich, Eckard et al. | 2015
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On the analysis and comparison of conformer-specific essential dynamics upon ligand binding to a proteinGrosso, Marcos / Kalstein, Adrian / Parisi, Gustavo / Roitberg, Adrian E. / Fernandez-Alberti, Sebastian et al. | 2015
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State interactions and illumination of hidden states through perturbations and observations of new states: High energy resonance enhanced multiphoton ionization of HIHróðmarsson, Helgi Rafn / Wang, Huasheng / Kvaran, Ágúst et al. | 2015
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The effect of Coulomb interactions on nonlinear thermovoltage and thermocurrent in quantum dotsZimbovskaya, Natalya A. et al. | 2015
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Geometric and electronic structures of potassium-adsorbed rubrene complexesLi, Tsung-Lung / Lu, Wen-Cai / 李宗隆 / 呂文彩 et al. | 2015
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Publisher’s Note: “Impact of secondary structure and hydration water on the dielectric spectrum of poly-alanine and possible relation to the debate on slaved versus slaving water” [J. Chem. Phys. 142, 215104 (2015)]Rinne, Klaus F. / Schulz, Julius C. F. / Netz, Roland R. et al. | 2015
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A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problemsSmith, Kyle K. G. / Poulsen, Jens Aage / Nyman, Gunnar / Rossky, Peter J. et al. | 2015
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On the rejection-based algorithm for simulation and analysis of large-scale reaction networksThanh, Vo Hong / Zunino, Roberto / Priami, Corrado et al. | 2015
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An EQT-cDFT approach to determine thermodynamic properties of confined fluidsMashayak, S. Y. / Motevaselian, M. H. / Aluru, N. R. et al. | 2015
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A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic moleculesBruneval, Fabien / Hamed, Samia M. / Neaton, Jeffrey B. et al. | 2015
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Tuning interfacial thermal conductance of graphene embedded in soft materials by vacancy defectsLiu, Ying / Hu, Chongze / Huang, Jingsong / Sumpter, Bobby G. / Qiao, Rui et al. | 2015
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Cooling-rate dependence of kinetic and mechanical stabilities of simulated glassesStaley, Hannah / Flenner, Elijah / Szamel, Grzegorz et al. | 2015
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