Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformations (English)
- New search for: Rey, Michaël
- New search for: Nikitin, Andrei V.
- New search for: Tyuterev, Vladimir G.
- New search for: Rey, Michaël
- New search for: Nikitin, Andrei V.
- New search for: Tyuterev, Vladimir G.
In:
The Journal of Chemical Physics
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141
, 4
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20
;
2014
- Article (Journal) / Electronic Resource
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Title:Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformations
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Contributors:
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Published in:The Journal of Chemical Physics ; 141, 4 ; 20
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Publisher:
- New search for: American Institute of Physics
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Publication date:2014-07-28
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Size:20 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 141, 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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Communication: Striking dependence of diffusion kinetics in Ag–Cu nanoalloys upon composition and quantum effectsAsgari, Mehdi / Negreiros, Fabio R. / Sementa, Luca / Barcaro, Giovanni / Behnejad, Hassan / Fortunelli, Alessandro et al. | 2014
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High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functionsStrasburger, Krzysztof et al. | 2014
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On the use of explicitly correlated treatment methods for the generation of accurate polyatomic –He/H2 interaction potential energy surfaces: The case of C3–He complex and generalizationAl Mogren, M. M. / Denis-Alpizar, O. / Abdallah, D. Ben / Stoecklin, T. / Halvick, P. / Senent, M.-L. / Hochlaf, M. et al. | 2014
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Chirality-related interactions and a mirror symmetry violation in handed nano structuresGabuda, S. P. / Kozlova, S. G. et al. | 2014
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Influence of system size on the properties of a fluid adsorbed in a nanopore: Physical manifestations and methodological consequencesPuibasset, Joël / Kierlik, Edouard / Tarjus, Gilles et al. | 2014
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Marangoni instability in the iodate–arsenous acid reaction frontPópity-Tóth, Éva / Pótári, Gábor / Erdős, István / Horváth, Dezső / Tóth, Ágota et al. | 2014
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Erratum: “Curl flux, coherence, and population landscape of molecular systems: Nonequilibrium quantum steady state, energy (charge) transport, and thermodynamics” [Zhang, Zhedong / Wang, Jin et al. | 2014
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The global relaxation redistribution method for reduction of combustion kineticsKooshkbaghi, Mahdi / Frouzakis, Christos E. / Chiavazzo, Eliodoro / Boulouchos, Konstantinos / Karlin, Iliya V. et al. | 2014
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Linear optical response of finite systems using multishift linear system solversHübener, Hannes / Giustino, Feliciano et al. | 2014
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Simulating signatures of two-dimensional electronic spectra of the Fenna-Matthews-Olson complex: By using a numerical path integralLiang, Xian-Ting et al. | 2014
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Predicting the stability of atom-like and molecule-like unit-charge Coulomb three-particle systemsKing, Andrew W. / Herlihy, Patrick E. / Cox, Hazel et al. | 2014
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FDE-vdW: A van der Waals inclusive subsystem density-functional theoryKevorkyants, Ruslan / Eshuis, Henk / Pavanello, Michele et al. | 2014
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Single and double resonance spectroscopy of methanol embedded in superfluid helium nanodropletsRaston, Paul L. / Douberly, Gary E. / Jäger, Wolfgang et al. | 2014
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Electronic, magnetic structure and water splitting reactivity of the iron-sulfur dimers and their hexacarbonyl complexes: A density functional studyUzunova, Ellie L. / Mikosch, Hans et al. | 2014
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IR-spectroscopic study of the allyl + NO reaction in helium nanodropletsHabig, Daniel / Leicht, Daniel / Kaufmann, Matin / Schwaab, Gerhard / Havenith, Martina et al. | 2014
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Effect of block asymmetry on the crystallization of double crystalline diblock copolymersKundu, Chitrita / Dasmahapatra, Ashok Kumar et al. | 2014
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A replica exchange transition interface sampling method with multiple interface sets for investigating networks of rare eventsSwenson, David W. H. / Bolhuis, Peter G. et al. | 2014
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Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atomCioslowski, Jerzy / Strasburger, Krzysztof / Matito, Eduard et al. | 2014
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Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partitionParrish, Robert M. / Sherrill, C. David et al. | 2014
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Gibbs ensemble Monte Carlo of nonadditive hard-sphere mixturesPellicane, Giuseppe / Pandaram, Owen D. et al. | 2014
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Coherently driven, ultrafast electron-phonon dynamics in transport junctionsSzekely, Joshua E. / Seideman, Tamar et al. | 2014
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Ultrafast photo-induced nuclear relaxation of a conformationally disordered conjugated polymer probed with transient absorption and femtosecond stimulated Raman spectroscopiesYu, Wenjian / Donohoo-Vallett, Paul J. / Zhou, Jiawang / Bragg, Arthur E. et al. | 2014
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Fourier transform infrared identification of the ν5(σu) fundamental of SiC5SiLê, T. H. / Rittby, C. M. L. / Graham, W. R. M. et al. | 2014
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Diffusive and quantum effects of water properties in different states of matterYeh, Kuan-Yu / Huang, Shao-Nung / Chen, Li-Jen / Lin, Shiang-Tai et al. | 2014
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Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic moleculesSheppard, T. J. / Lozovoi, A. Y. / Pashov, D. L. / Kohanoff, J. J. / Paxton, A. T. et al. | 2014
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Reciprocal relations in electroacousticsChassagne, C. / Bedeaux, D. et al. | 2014
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Evidence of scaling in the high pressure phonon dispersion relations of some elemental solidsSrivastava, Divya / Waghmare, Umesh V. / Sarkar, Subir K. et al. | 2014
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Lattice cluster theory for polymer melts with specific interactionsXu, Wen-Sheng / Freed, Karl F. et al. | 2014
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Note: Position-dependent and pair diffusivity profiles from steady-state solutions of color reaction-counterdiffusion problemsCarmer, James / van Swol, Frank / Truskett, Thomas M. et al. | 2014
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Communication: Asymmetrical cation movements through G-quadruplex DNAZhu, Hong / Xiao, Shiyan / Wang, Lei / Liang, Haojun et al. | 2014
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Double-hybrid density-functional theory applied to molecular crystalsSharkas, Kamal / Toulouse, Julien / Maschio, Lorenzo / Civalleri, Bartolomeo et al. | 2014
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Combine umbrella sampling with integrated tempering method for efficient and accurate calculation of free energy changes of complex energy surfaceYang, Mingjun / Yang, Lijiang / Gao, Yiqin / Hu, Hao et al. | 2014
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Optical spectra of the silicon-terminated carbon chain radicals SiCnH (n = 3,4,5)Kokkin, D. L. / Reilly, N. J. / Fortenberry, R. C. / Crawford, T. D. / McCarthy, M. C. et al. | 2014
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Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coroneneFronzoni, Giovanna / Baseggio, Oscar / Stener, Mauro / Hua, Weijie / Tian, Guangjun / Luo, Yi / Apicella, Barbara / Alfé, Michela / de Simone, Monica / Kivimäki, Antti et al. | 2014
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Universal tight binding model for chemical reactions in solution and at surfaces. III. Stoichiometric and reduced surfaces of titania and the adsorption of waterLozovoi, A. Y. / Pashov, D. L. / Sheppard, T. J. / Kohanoff, J. J. / Paxton, A. T. et al. | 2014
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All-electron GW quasiparticle band structures of group 14 nitride compoundsChu, Iek-Heng / Kozhevnikov, Anton / Schulthess, Thomas C. / Cheng, Hai-Ping et al. | 2014
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A genetic algorithm for first principles global structure optimization of supported nano structuresVilhelmsen, Lasse B. / Hammer, Bjørk et al. | 2014
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CO (a3Π) quenching at a metal surface: Evidence of an electron transfer mediated mechanismGrätz, Fabian / Engelhart, Daniel P. / Wagner, Roman J. V. / Meijer, Gerard / Wodtke, Alec M. / Schäfer, Tim et al. | 2014
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Thermally induced conformational changes of Ca-arachidate Langmuir-Blodgett Films at different compressionWeber, Jan / Beier, Andre / Hasselbrink, Eckart / Balgar, Thorsten et al. | 2014
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Communication: Effect of solvophobic block length on critical micelle concentration in model surfactant systemsNikoubashman, Arash / Panagiotopoulos, Athanassios Z. et al. | 2014
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Communication: Analysing kinetic transition networks for rare eventsStevenson, Jacob D. / Wales, David J. et al. | 2014
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Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexesTecmer, Paweł / Severo Pereira Gomes, André / Knecht, Stefan / Visscher, Lucas et al. | 2014
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Spatial-decomposition analysis of electrical conductivity in concentrated electrolyte solutionTu, Kai-Min / Ishizuka, Ryosuke / Matubayasi, Nobuyuki et al. | 2014
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Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerizationBertels, Luke W. / Mazziotti, David A. et al. | 2014
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Generation and structure of extremely large clusters in pulsed jetsRupp, Daniela / Adolph, Marcus / Flückiger, Leonie / Gorkhover, Tais / Müller, Jan Philippe / Müller, Maria / Sauppe, Mario / Wolter, David / Schorb, Sebastian / Treusch, Rolf et al. | 2014
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Investigation of electronically excited indole relaxation dynamics via photoionization and fragmentation pump-probe spectroscopyGodfrey, T. J. / Yu, Hui / Ullrich, Susanne et al. | 2014
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Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformationsRey, Michaël / Nikitin, Andrei V. / Tyuterev, Vladimir G. et al. | 2014
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Charge-signal multiplication mediated by urea wires inside Y-shaped carbon nanotubesLv, Mei / He, Bing / Liu, Zengrong / Xiu, Peng / Tu, Yusong et al. | 2014
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First-principles study for stability and binding mechanism of graphene/Ni(111) interface: Role of vdW interactionZhang, Wei-Bing / Chen, Chuan / Tang, Ping-Ying et al. | 2014
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Polymerization of nitrogen in cesium azide under modest pressureWang, Xiaoli / Li, Jianfu / Zhu, Hongyang / Chen, Li / Lin, Haiqing et al. | 2014
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Hard X-ray photoelectron spectroscopy of LixNi1−xO epitaxial thin films with a high lithium contentKumara, L. S. R. / Sakata, Osami / Yang, Anli / Yamauchi, Ryosuke / Taguchi, Munetaka / Matsuda, Akifumi / Yoshimoto, Mamoru et al. | 2014
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Theoretical study of line and boundary tension in adsorbed colloid-polymer mixturesKoning, Jesper / Vandecan, Yves / Indekeu, Joseph et al. | 2014
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Combined hybrid functional and DFT+U calculations for metal chalcogenidesAras, Mehmet / Kılıç, Çetin et al. | 2014
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Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactionsLewis, Alan M. / Manolopoulos, David E. / Hore, P. J. et al. | 2014
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Parallel continuous simulated tempering and its applications in large-scale molecular simulationsZang, Tianwu / Yu, Linglin / Zhang, Chong / Ma, Jianpeng et al. | 2014
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Path-integral calculation of the second virial coefficient including intramolecular flexibility effectsGarberoglio, Giovanni / Jankowski, Piotr / Szalewicz, Krzysztof / Harvey, Allan H. et al. | 2014
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The scaling of weak field phase-only control in Markovian dynamicsAm-Shallem, Morag / Kosloff, Ronnie et al. | 2014
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Hydration shell effects in the relaxation dynamics of photoexcited Fe-II complexes in waterNalbach, P. / Achner, A. J. A. / Frey, M. / Grosser, M. / Bressler, C. / Thorwart, M. et al. | 2014
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Infrared absorption and Raman scattering spectra of water under pressure via first principles molecular dynamicsIkeda, Takashi et al. | 2014
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Unraveling halide hydration: A high dilution approachMigliorati, Valentina / Sessa, Francesco / Aquilanti, Giuliana / D’Angelo, Paola et al. | 2014
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Sulfur dimers adsorbed on Au(111) as building blocks for sulfur octomers formation: A density functional studyHernandez-Tamargo, Carlos E. / Montero-Alejo, Ana Lilian / Pujals, Daniel Codorniu / Mikosch, Hans / Hernández, Mayra P. et al. | 2014
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Crystal-liquid interfacial free energy via thermodynamic integrationBenjamin, Ronald / Horbach, Jürgen et al. | 2014
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Monte Carlo computer simulation of sedimentation of charged hard spherocylindersViveros-Méndez, P. X. / Gil-Villegas, Alejandro / Aranda-Espinoza, S. et al. | 2014
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Denaturation and renaturation behaviors of short DNA in a confined spaceLi, Huaping / Wang, Zilu / Li, Ningning / He, Xuehao / Liang, Haojun et al. | 2014
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Communication: A scaling approach to anomalous diffusionKneller, Gerald R. et al. | 2014
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Interacting pairs in natural orbital functional theoryPiris, M. et al. | 2014
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Exact dynamical coarse-graining without time-scale separationLu, Jianfeng / Vanden-Eijnden, Eric et al. | 2014
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Accelerated weight histogram method for exploring free energy landscapesLindahl, V. / Lidmar, J. / Hess, B. et al. | 2014
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Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlationMayhall, Nicholas J. / Head-Gordon, Martin et al. | 2014
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Electronic nonadiabatic effects in low temperature radical-radical reactions. I. C(3P) + OH(2Π)Maergoiz, A. I. / Nikitin, E. E. / Troe, J. et al. | 2014
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Influence of Cr doping on the stability and structure of small cobalt oxide clustersTung, Nguyen Thanh / Tam, Nguyen Minh / Nguyen, Minh Tho / Lievens, Peter / Janssens, Ewald et al. | 2014
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Local structure and intermolecular dynamics of an equimolar benzene and 1,3-dimethylimidazolium bis[(trifluoromethane)sulfonyl]amide mixture: Molecular dynamics simulations and OKE spectroscopic measurementsLynden-Bell, Ruth M. / Xue, Lianjie / Tamas, George / Quitevis, Edward L. et al. | 2014
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Size-dependent vibronic coupling in α-Fe2O3O'Neal, K. R. / Patete, J. M. / Chen, P. / Holinsworth, B. S. / Smith, J. M. / Lee, N. / Cheong, S.-W. / Wong, Stanislaus S. / Marques, C. / Aronson, M. C. et al. | 2014
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Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmicJakobtorweihen, S. / Zuniga, A. Chaides / Ingram, T. / Gerlach, T. / Keil, F. J. / Smirnova, I. et al. | 2014
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Communication: Transition state trajectory stability determines barrier crossing rates in chemical reactions induced by time-dependent oscillating fieldsCraven, Galen T. / Bartsch, Thomas / Hernandez, Rigoberto et al. | 2014
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Reduced hierarchical equations of motion in real and imaginary time: Correlated initial states and thermodynamic quantitiesTanimura, Yoshitaka et al. | 2014
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Assessing corrections to the Fick–Jacobs equationDorfman, Kevin D. / Yariv, Ehud et al. | 2014
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Summing over trajectories of stochastic dynamics with multiplicative noiseTang, Ying / Yuan, Ruoshi / Ao, Ping et al. | 2014
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Keto-enol tautomerization and intermolecular proton transfer in photoionized cyclopentanone dimer in the gas phaseGhosh, Arup K. / Chatterjee, Piyali / Chakraborty, Tapas et al. | 2014
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Free volume distribution of nearly jammed hard sphere packingsMaiti, Moumita / Sastry, Srikanth et al. | 2014
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Effect of smectic short-range order on the discontinuous anchoring transition in nematic liquid crystalsSai, D. Venkata / Kumar, T. Arun / Haase, W. / Roy, Arun / Dhara, Surajit et al. | 2014
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Wrinkling and folding of nanotube-polymer bilayersSemler, Matthew R. / Harris, John M. / Hobbie, Erik K. et al. | 2014
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Unusual swelling of a polymer in a bacterial bathKaiser, A. / Löwen, H. et al. | 2014
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The role of spin exchange in charge transfer in low-bandgap polymer: Fullerene bulk heterojunctionsKrinichnyi, V. I. / Yudanova, E. I. / Denisov, N. N. et al. | 2014
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Structure and dynamics of polymer melt confined between two solid surfaces: A molecular dynamics studySarabadani, Jalal / Milchev, Andrey / Vilgis, Thomas A. et al. | 2014
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Structure and dynamics of water in crowded environments slows down peptide conformational changesLu, Cheng / Prada-Gracia, Diego / Rao, Francesco et al. | 2014
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An analysis of model proton-coupled electron transfer reactions via the mixed quantum-classical Liouville approachShakib, Farnaz A. / Hanna, Gabriel et al. | 2014
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Universal tight binding model for chemical reactions in solution and at surfaces. II. WaterLozovoi, A. Y. / Sheppard, T. J. / Pashov, D. L. / Kohanoff, J. J. / Paxton, A. T. et al. | 2014
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A theoretical investigation of the (0001) covellite surfacesGaspari, Roberto / Manna, Liberato / Cavalli, Andrea et al. | 2014
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First-principles investigation on Rydberg and resonance excitations: A case study of the firefly luciferin anionNoguchi, Yoshifumi / Hiyama, Miyabi / Akiyama, Hidefumi / Koga, Nobuaki et al. | 2014
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A simulation assessment of the thermodynamics of dense ion-dipole mixtures with polarizationBastea, Sorin et al. | 2014
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Depolarized light scattering spectra of molecular liquids: Described in terms of mode coupling theorySchmidtke, B. / Rössler, E. A. et al. | 2014
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