Ab initio potential and rotational spectra of the CO–N2 complex (English)
- New search for: Surin, L. A.
- New search for: Tarabukin, I. V.
- New search for: Schlemmer, S.
- New search for: Kalugina, Y. N.
- New search for: van der Avoird, A.
- New search for: Surin, L. A.
- New search for: Tarabukin, I. V.
- New search for: Schlemmer, S.
- New search for: Kalugina, Y. N.
- New search for: van der Avoird, A.
In:
The Journal of Chemical Physics
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148
, 4
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11
;
2018
- Article (Journal) / Electronic Resource
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Title:Ab initio potential and rotational spectra of the CO–N2 complex
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Additional title:Surin et al.
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Contributors:Surin, L. A. ( author ) / Tarabukin, I. V. ( author ) / Schlemmer, S. ( author ) / Kalugina, Y. N. ( author ) / van der Avoird, A. ( author )
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Published in:The Journal of Chemical Physics ; 148, 4 ; 11
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2018-01-28
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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 148, Issue 4
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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Effects of temperature and mass conservation on the typical chemical sequences of hydrogen oxidationNicholson, Schuyler B. / Alaghemandi, Mohammad / Green, Jason R. et al. | 2018
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SSAGES: Software Suite for Advanced General Ensemble SimulationsSidky, Hythem / Colón, Yamil J. / Helfferich, Julian / Sikora, Benjamin J. / Bezik, Cody / Chu, Weiwei / Giberti, Federico / Guo, Ashley Z. / Jiang, Xikai / Lequieu, Joshua et al. | 2018
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Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methodsCheng, Lan / Wang, Fan / Stanton, John F. / Gauss, Jürgen et al. | 2018
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Structures of the dehydrogenation products of methane activation by 5d transition metal cations revisited: Deuterium labeling and rotational contoursOwen, Cameron J. / Boles, Georgia C. / Chernyy, Valeriy / Bakker, Joost M. / Armentrout, P. B. et al. | 2018
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Calculation of the orientational linear and nonlinear correlation factors of polar liquids from the rotational Dean-Kawasaki equationDéjardin, P. M. / Cornaton, Y. / Ghesquière, P. / Caliot, C. / Brouzet, R. et al. | 2018
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Photodissociation dynamics of the simplest alkyl peroxy radicals, CH3OO and C2H5OO, at 248 nmSullivan, Erin N. / Nichols, Bethan / Neumark, Daniel M. et al. | 2018
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Adsorption of hairy particles with mobile ligands: Molecular dynamics and density functional studyBorówko, M. / Sokołowski, S. / Staszewski, T. / Pizio, O. et al. | 2018
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Ab initio potential and rotational spectra of the CO–N2 complexSurin, L. A. / Tarabukin, I. V. / Schlemmer, S. / Kalugina, Y. N. / van der Avoird, A. et al. | 2018
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Publisher’s Note: “Construction of non-Markovian coarse-grained models employing the Mori–Zwanzig formalism and iterative Boltzmann inversion” [J. Chem. Phys. 147, 244110 (2017)]Yoshimoto, Yuta / Li, Zhen / Kinefuchi, Ikuya / Karniadakis, George Em et al. | 2018
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Lowering of the complexity of quantum chemistry methods by choice of representationMardirossian, Narbe / McClain, James D. / Chan, Garnet Kin-Lic et al. | 2018
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Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit couplingGuo, Minggang / Cao, Zhanli / Wang, Zhifan / Wang, Fan et al. | 2018
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Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutionsJiang, Hao / Haji-Akbari, Amir / Debenedetti, Pablo G. / Panagiotopoulos, Athanassios Z. et al. | 2018
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Enhanced gel formation in binary mixtures of nanocolloids with short-range attractionHarden, James L. / Guo, Hongyu / Bertrand, Martine / Shendruk, Tyler N. / Ramakrishnan, Subramanian / Leheny, Robert L. et al. | 2018
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Lanthanum-mediated dehydrogenation of butenes: Spectroscopy and formation of La(C4H6) isomersCao, Wenjin / Hewage, Dilrukshi / Yang, Dong-Sheng et al. | 2018
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Chemical ordering and crystal nucleation at the liquid surface: A comparison of Cu50Zr50 and Ni50Al50 alloysTang, Chunguang / Harrowell, Peter et al. | 2018
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Vitrification and gelation in sticky spheresRoyall, C. Patrick / Williams, Stephen R. / Tanaka, Hajime et al. | 2018
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Conversion between parallel and antiparallel -sheets in wild-type and Iowa mutant A fibrilsXi, Wenhui / Hansmann, Ulrich H. E. et al. | 2018
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Theoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamicsSinitskiy, Anton V. / Pande, Vijay S. et al. | 2018
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High pressure luminescence of Nd3+ in YAlO3 perovskite nanocrystals: A crystal-field analysisHernández-Rodríguez, Miguel A. / Muñoz-Santiuste, Juan E. / Lavín, Víctor / Lozano-Gorrín, Antonio D. / Rodríguez-Hernández, Plácida / Muñoz, Alfonso / Venkatramu, Vemula / Martín, Inocencio R. / Rodríguez-Mendoza, Ulises R. et al. | 2018
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Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexesWilbraham, Liam / Adamo, Carlo / Ciofini, Ilaria et al. | 2018
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On the difference between variational and unitary coupled cluster theoriesHarsha, Gaurav / Shiozaki, Toru / Scuseria, Gustavo E. et al. | 2018
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Power functional theory for Newtonian many-body dynamicsSchmidt, Matthias et al. | 2018
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Optimized “detectors” for dynamics analysis in solid-state NMRSmith, Albert A. / Ernst, Matthias / Meier, Beat H. et al. | 2018
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Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equationZhu, Ying / Herbert, John M. et al. | 2018
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Influence of electric field on the amyloid-β(29-42) peptides embedded in a membrane bilayerLu, Yan / Shi, Xiao-Feng / Salsbury, Freddie R. / Derreumaux, Philippe et al. | 2018
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Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methodsFaraji, Shirin / Matsika, Spiridoula / Krylov, Anna I. et al. | 2018
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Energetics of charged metal clusters containing vacanciesPogosov, Valentin V. / Reva, Vitalii I. et al. | 2018
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Electronic excitations of manganese phthalocyanine moleculesPagenkopf, Friedrich / Müller, Eric / Knupfer, Martin et al. | 2018
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Microwave spectroscopy of 2-(trifluoromethyl)pyridine⋯water complex: Molecular structure and hydrogen bondLi, Xiaolong / Zheng, Yang / Gou, Qian / Feng, Gang / Xia, Zhining / 李小龙 / 郑阳 / 勾茜 / 冯刚 / 夏之宁 et al. | 2018
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Communication: Electronic flux induced by crossing the transition stateJia, Dongming / Manz, Jörn / Yang, Yonggang et al. | 2018
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A new collocation-based multi-configuration time-dependent Hartree (MCTDH) approach for solving the Schrödinger equation with a general potential energy surfaceWodraszka, Robert / Carrington, Tucker et al. | 2018
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Rapid sampling of stochastic displacements in Brownian dynamics simulations with stresslet constraintsFiore, Andrew M. / Swan, James W. et al. | 2018
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Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascadeSamanta, Sudipta / Mukherjee, Sanchita et al. | 2018
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Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfoldingKnoch, Fabian / Schäfer, Ken / Diezemann, Gregor / Speck, Thomas et al. | 2018
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Active vs. spectator modes in nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg stateXie, Changjian / Guo, Hua et al. | 2018
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Vibrationally resolved photoelectron spectra of lower diamondoids: A time-dependent approachXiong, Tao / Włodarczyk, Radosław / Gallandi, Lukas / Körzdörfer, Thomas / Saalfrank, Peter et al. | 2018
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Electro-suppression of water nano-droplets’ solidification in no man’s land: Electromagnetic fields’ entropic trapping of supercooled waterNandi, Prithwish K. / Burnham, Christian J. / English, Niall J. et al. | 2018
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Efficiency-limiting processes in cyclopentadithiophene-bridged donor-acceptor-type dyes for solid-state dye-sensitized solar cellsHinkel, Felix / Kim, Yoojin M. / Zagraniarsky, Yulian / Schlütter, Florian / Andrienko, Denis / Müllen, Klaus / Laquai, Frédéric et al. | 2018
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Double layer of platinum electrodes: Non-monotonic surface charging phenomena and negative double layer capacitanceHuang, Jun / Zhou, Tao / Zhang, Jianbo / Eikerling, Michael et al. | 2018
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Non-adiabatic quantum reactive scattering in hyperspherical coordinatesKendrick, Brian K. et al. | 2018
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Driving spin transition at interface: Role of adsorption configurationsZhang, Yachao et al. | 2018
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Particle-based membrane model for mesoscopic simulation of cellular dynamicsSadeghi, Mohsen / Weikl, Thomas R. / Noé, Frank et al. | 2018
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Communication: Modeling electrolyte mixtures with concentration dependent dielectric permittivityChen, Hsieh / Panagiotopoulos, Athanassios Z. et al. | 2018
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Quantum cascade laser spectroscopy of OCS isotopologues in 4He nanodroplets: A test of adiabatic following for a heavy rotorFaulkner, Ty / Miller, Isaac / Raston, Paul L. et al. | 2018
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Measurement of Soret coefficients in a ternary mixture of toluene–methanol–cyclohexane in convection-free environmentMialdun, A. / Ryzhkov, I. / Khlybov, O. / Lyubimova, T. / Shevtsova, V. et al. | 2018
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Behavior of intermolecular interactions in α-glycine under high pressureShinozaki, Ayako / Komatsu, Kazuki / Kagi, Hiroyuki / Fujimoto, Chikako / Machida, Shinichi / Sano-Furukawa, Asami / Hattori, Takanori et al. | 2018
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Singlet-triplet splittings from the virial theorem and single-particle excitation energiesBecke, Axel D. et al. | 2018
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Magnetic properties and core electron binding energies of liquid waterGalamba, N. / Cabral, Benedito J. C. et al. | 2018
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Surface damage in cystine, an amino acid dimer, induced by keV ionsSalles, R. C. M. / Coutinho, L. H. / da Veiga, A. G. / Sant’Anna, M. M. / de Souza, G. G. B. et al. | 2018
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Formation of He4+ via electron impact of helium dropletsFine, Jordan / Verma, Deepak / Jones, Curtis F. / Wittig, Curt / Vilesov, Andrey F. et al. | 2018
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Kinetic boundaries and phase transformations of ice i at high pressureWang, Yu / Zhang, Huichao / Yang, Xue / Jiang, Shuqing / Goncharov, Alexander F. et al. | 2018
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Oscillator strengths and integral cross sections for the valence-shell excitations of nitric oxide studied by fast electron impactXu, Xin / Xu, Long-Quan / Xiong, Tao / Chen, Tao / Liu, Ya-Wei / Zhu, Lin-Fan et al. | 2018
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Early stage aggregation of a coarse-grained model of polyglutamineHaaga, Jason / Gunton, J. D. / Buckles, C. Nadia / Rickman, J. M. et al. | 2018
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Upside/Downside statistical mechanics of nonequilibrium Brownian motion. I. Distributions, moments, and correlation functions of a free particleCraven, Galen T. / Nitzan, Abraham et al. | 2018
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Near-infrared in situ generation of the higher-energy trans conformer of tribromoacetic acid: Observation of a large-scale matrix-site changing mediated by conformational conversionApóstolo, Rui F. G. / Bazsó, Gábor / Ogruc-Ildiz, Gulce / Tarczay, György / Fausto, Rui et al. | 2018
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Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte CarloKrogel, Jaron T. / Reboredo, Fernando A. et al. | 2018
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Solvophilic and solvophobic surfaces and non-Coulombic surface interactions in charge regulating electric double layersVangara, R. / van Swol, F. / Petsev, D. N. et al. | 2018
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Phase transitions in single macromolecules: Loop-stretch transition versus loop adsorption transition in end-grafted polymer chainsZhang, Shuangshuang / Qi, Shuanhu / Klushin, Leonid I. / Skvortsov, Alexander M. / Yan, Dadong / Schmid, Friederike et al. | 2018
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The nearest neighbor and next nearest neighbor effects on the thermodynamic and kinetic properties of RNA base pairWang, Yujie / Wang, Zhen / Wang, Yanli / Liu, Taigang / Zhang, Wenbing et al. | 2018
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A high-resolution photoelectron imaging and theoretical study of CP− and C2P−Czekner, Joseph / Cheung, Ling Fung / Johnson, Eric L. / Fortenberry, Ryan C. / Wang, Lai-Sheng et al. | 2018
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Perspective: Quantum Hamiltonians for optical interactionsAndrews, David L. / Jones, Garth A. / Salam, A. / Woolley, R. Guy et al. | 2018
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Breit corrections to individual atomic and molecular orbital energiesKozioł, Karol / Giménez, Carlos A. / Aucar, Gustavo A. et al. | 2018