Theoretical study of resonance formation in microhydrated molecules. II. Thymine-(H2O)n, n = 1,2,3,5 (English)
- New search for: Sieradzka, Agnieszka
- New search for: Gorfinkiel, Jimena D.
- New search for: Sieradzka, Agnieszka
- New search for: Gorfinkiel, Jimena D.
In:
The Journal of Chemical Physics
;
147
, 3
;
8
;
2017
- Article (Journal) / Electronic Resource
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Title:Theoretical study of resonance formation in microhydrated molecules. II. Thymine-(H2O)n, n = 1,2,3,5
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Additional title:A. Sieradzka and J. D. Gorfinkiel
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Contributors:Sieradzka, Agnieszka ( author ) / Gorfinkiel, Jimena D. ( author )
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Published in:The Journal of Chemical Physics ; 147, 3 ; 8
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2017-07-21
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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 147, Issue 3
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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A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamicsZhang, Zhijun / Liu, Xinzijian / Chen, Zifei / Zheng, Haifeng / Yan, Kangyu / Liu, Jian et al. | 2017
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Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamicsFutera, Zdenek / English, Niall J. et al. | 2017
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Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalismFilatov, Michael / Liu, Fang / Martínez, Todd J. et al. | 2017
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Selected configuration interaction method using sampled first-order corrections to wave functionsOhtsuka, Yuhki / Hasegawa, Jun-ya et al. | 2017
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On the thermophysical and transport properties of 3He and 4He: A bubble interaction potential versus state of the artChrysos, Michael / Piel, Henri et al. | 2017
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Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3Santana, Juan A. / Krogel, Jaron T. / Kent, Paul R. C. / Reboredo, Fernando A. et al. | 2017
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Universal two-dimensional characteristics in perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs)Sato, Nobuya / Akashi, Ryosuke / Tsuneyuki, Shinji et al. | 2017
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Stability limits for the supercooled liquid and superheated crystal of Lennard-Jones particlesLoscar, Ernesto S. / Martin, Daniel A. / Grigera, Tomás S. et al. | 2017
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The standard mean-field treatment of inter-particle attraction in classical DFT is better than one might expectArcher, Andrew J. / Chacko, Blesson / Evans, Robert et al. | 2017
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Perspective: Photocatalytic reduction of CO2 to solar fuels over semiconductorsPeng, Chao / Reid, Glenn / Wang, Haifeng / Hu, P. et al. | 2017
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Extension of the D3 dispersion coefficient modelCaldeweyher, Eike / Bannwarth, Christoph / Grimme, Stefan et al. | 2017
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Single-file mobility of water-like fluid in a generalized Frenkel-Kontorova modelTernes, Patricia / Mendoza-Coto, Alejandro / Salcedo, Evy et al. | 2017
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Nonequilibrium phase coexistence and criticality near the second explosion limit of hydrogen combustionNewcomb, Lucas B. / Alaghemandi, Mohammad / Green, Jason R. et al. | 2017
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Communication: Light driven remote control of microgels’ size in the presence of photosensitive surfactant: Complete phase diagramSchimka, Selina / Gordievskaya, Yulia D. / Lomadze, Nino / Lehmann, Maren / von Klitzing, Regine / Rumyantsev, Artem M. / Kramarenko, Elena Yu. / Santer, Svetlana et al. | 2017
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Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theoryGarniron, Yann / Scemama, Anthony / Loos, Pierre-François / Caffarel, Michel et al. | 2017
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Temperature dependence of the translocation time of polymer through repulsive nanoporesLuo, Meng-Bo / Tsehay, Dessalegne A. / Sun, Li-Zhen et al. | 2017
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Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysisOliveira, Eliezer Fernando / Shi, Junqing / Lavarda, Francisco Carlos / Lüer, Larry / Milián-Medina, Begoña / Gierschner, Johannes et al. | 2017
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State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical propertiesHellmann, Robert / Jäger, Benjamin / Bich, Eckard et al. | 2017
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A confinement induced spectroscopic study of noble gas atoms using equation of motion architecture: Encapsulation within fullerene’s voidsChaudhuri, Supriya K. / Chaudhuri, Rajat K. / Mukherjee, Prasanta K. / Chattopadhyay, Sudip et al. | 2017
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Note: Density functional theory for uniformly charged hard-sphere ionsJang, Seanea / Shin, Ghi Ryang / Kim, Soon-Chul et al. | 2017
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Common behaviors associated with the glass transitions of water-like modelsHorstmann, R. / Vogel, M. et al. | 2017
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Potential energy surfaces of quintet and singlet O4Paukku, Yuliya / Yang, Ke R. / Varga, Zoltan / Song, Guoliang / Bender, Jason D. / Truhlar, Donald G. et al. | 2017
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A Monte-Carlo simulation of ionic conductivity and viscosity of highly concentrated electrolytes based on a pseudo-lattice modelOzaki, Hiroyuki / Kuratani, Kentaro / Sano, Hikaru / Kiyobayashi, Tetsu et al. | 2017
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Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics studyYoshii, Noriyuki / Nimura, Yuki / Fujimoto, Kazushi / Okazaki, Susumu et al. | 2017
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The constant force continuous molecular dynamics for potentials with multiple discontinuitiesPadilla, L. A. / Benavides, A. L. et al. | 2017
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A discrete Fourier-encoded, diagonal-free experiment to simplify homonuclear 2D NMR correlationsHuang, Zebin / Guan, Quanshuai / Chen, Zhong / Frydman, Lucio / Lin, Yulan et al. | 2017
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Singlet fission in chiral carbon nanotubes: Density functional theory based computationKryjevski, Andrei / Mihaylov, Deyan / Gifford, Brendan / Kilin, Dmitri et al. | 2017
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Relaxation dynamics and transformation kinetics of deeply supercooled water: Temperature, pressure, doping, and proton/deuteron isotope effectsLemke, Sonja / Handle, Philip H. / Plaga, Lucie J. / Stern, Josef N. / Seidl, Markus / Fuentes-Landete, Violeta / Amann-Winkel, Katrin / Köster, Karsten W. / Gainaru, Catalin / Loerting, Thomas et al. | 2017
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Embedding for bulk systems using localized atomic orbitalsLibisch, F. / Marsman, M. / Burgdörfer, J. / Kresse, G. et al. | 2017
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Molecular simulation of caloric properties of fluids modelled by force fields with intramolecular contributions: Application to heat capacitiesSmith, William R. / Jirsák, Jan / Nezbeda, Ivo / Qi, Weikai et al. | 2017
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Exploring the free energy gain of phase separation via Markov state modelingBiedermann, Myra / Heuer, Andreas et al. | 2017
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Theoretical study of resonance formation in microhydrated molecules. II. Thymine-(H2O)n, n = 1,2,3,5Sieradzka, Agnieszka / Gorfinkiel, Jimena D. et al. | 2017
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Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H2O)n, n = 1,2,3,5Sieradzka, Agnieszka / Gorfinkiel, Jimena D. et al. | 2017
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Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small moleculesFeller, David et al. | 2017
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Cage model of polar fluids: Finite cage inertia generalizationCoffey, W. T. / Zarifakis, M. / Kalmykov, Y. P. / Titov, S. V. / Dowling, W. J. / Titov, A. S. et al. | 2017
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Behavior of a supercooled chalcogenide liquid in the non-Newtonian regime under steady vs. oscillatory shearSen, S. / Zhu, W. / Aitken, B. G. et al. | 2017
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Effect of interlamellar interactions on shear induced multilamellar vesicle formationKawabata, Y. / Bradbury, R. / Kugizaki, S. / Weigandt, K. / Melnichenko, Y. B. / Sadakane, K. / Yamada, N. L. / Endo, H. / Nagao, M. / Seto, H. et al. | 2017
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Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ionsPliego, Josefredo R. et al. | 2017
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The stretching force on a tethered polymer in pressure-driven flowSzuttor, Kai / Roy, Tamal / Hardt, Steffen / Holm, Christian / Smiatek, Jens et al. | 2017