Hydration Structure and Hydrolysis of U(IV) and Np(IV) Ions: A Comparative Density Functional Study Using a Modified Continuum Solvation Approach (Unknown)
- New search for: Shor, Aleksey M.
- New search for: Ivanova-Shor, Elena A.
- New search for: Chiorescu, Ion
- New search for: Krüger, Sven
- Further information on Krüger, Sven:
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https://orcid.org/0000-0002-6146-4330
- New search for: Rösch, Notker
- Further information on Rösch, Notker:
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https://orcid.org/0000-0002-4769-4332
- New search for: Shor, Aleksey M.
- New search for: Ivanova-Shor, Elena A.
- New search for: Chiorescu, Ion
- New search for: Krüger, Sven
- Further information on Krüger, Sven:
-
https://orcid.org/0000-0002-6146-4330
- New search for: Rösch, Notker
- Further information on Rösch, Notker:
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https://orcid.org/0000-0002-4769-4332
In:
The Journal of Physical Chemistry A
;
124
, 19
;
3805-3814
;
2020
- Article (Journal) / Electronic Resource
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Title:Hydration Structure and Hydrolysis of U(IV) and Np(IV) Ions: A Comparative Density Functional Study Using a Modified Continuum Solvation Approach
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Additional title:J. Phys. Chem. A
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Contributors:Shor, Aleksey M. ( author ) / Ivanova-Shor, Elena A. ( author ) / Chiorescu, Ion ( author ) / Krüger, Sven ( author ) / Rösch, Notker ( author )
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Published in:The Journal of Physical Chemistry A ; 124, 19 ; 3805-3814
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Publisher:
- New search for: American Chemical Society
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Publication date:2020-05-14
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ISSN:
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Coden:
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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:Unknown
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Source:
Table of contents – Volume 124, Issue 19
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.
- 3687
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Two-temperature Collisional-radiative Modeling of Partially Ionized O2–Ar Mixtures over 8000–10,000 K Behind Reflected Shock WavesLi, Yang / Wang, Shengkai / Strand, Christopher L. / Hanson, Ronald K. et al. | 2020
- 3698
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Molecular Design of Heptazine-Based Photocatalysts: Effect of Substituents on Photocatalytic Efficiency and PhotostabilityEhrmaier, Johannes / Huang, Xiang / Rabe, Emily J. / Corp, Kathryn L. / Schlenker, Cody W. / Sobolewski, Andrzej L. / Domcke, Wolfgang et al. | 2020
- 3711
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Mercury Magnetic Isotope Effect: A Plausible Photochemical MechanismMotta, Laura C. / Chien, Alan D. / Rask, Alan E. / Zimmerman, Paul M. et al. | 2020
- 3720
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Theoretical Study on the Reduction Mechanism of Np(VI) by Hydrazine DerivativesLi, Xiao-Bo / Wu, Qun-Yan / Wang, Cong-Zhi / Lan, Jian-Hui / Ning, Shun-Yan / Wei, Yue-Zhou / Chai, Zhi-Fang / Shi, Wei-Qun et al. | 2020
- 3730
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Solvent Dependence of Cationic-Exciplex Emission: Limitation of Solvent Polarity Functions and the Role of Hydrogen BondingDinnocenzo, Joseph P. / Tingson, Joshua / Young, Ralph H. / Farid, Samir et al. | 2020
- 3738
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The Vagabond Fluorine Atom: Dissociative Photoionization of trans-1,3,3,3-TetrafluoropropeneRay, Amelia W. / Weidner, Peter / Bodi, Andras / Sztáray, Bálint et al. | 2020
- 3747
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Ab Initio Kinetics of Methylamine Radical Thermal Decomposition and H‑Abstraction from Monomethylhydrazine by H‑AtomSun, Hongyan / Vaghjiani, Ghanshyam L. / Law, Chung K. et al. | 2020
- 3754
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Predicting Deprotonation Sites Using Alchemical DerivativesMuñoz, Macarena / Robles-Navarro, Andrés / Fuentealba, Patricio / Cárdenas, Carlos et al. | 2020
- 3761
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Reaction Mechanism of the Isomerization of Monoterpene Epoxides with Fe3+ as Active Catalytic Specie: A Computational ApproachSánchez-Velandia, Julián E. / Mejía, Sol M. / Villa, Aida L. et al. | 2020
- 3770
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Reactivity Parameters and Substitution Effect in Organic AcidsChakkamalayath, Jishnudas / Chandrakumar, K. R. S. / Ghosh, Swapan K. et al. | 2020
- 3778
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Structural and Electronic Properties of Bulk ZnX (X = O, S, Se, Te), ZnF2, and ZnO/ZnF2: A DFT Investigation within PBE, PBE + U, and Hybrid HSE FunctionalsFlores, Efracio Mamani / Moreira, Mário L. / Piotrowski, Maurício Jeomar et al. | 2020
- 3786
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3‑Nitrene-2-formylthiophene and 3‑Nitrene-2-formylfuran: Matrix Isolation, Conformation, and Rearrangement ReactionsLiu, Jie / Wu, Zhuang / Yang, Yang / Qian, Weiyu / Wang, Lina / Zeng, Xiaoqing et al. | 2020
- 3795
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Computational Evidence for Homonuclear GeIGeI Dative BondsLankau, Timm / Yu, Chin Hui et al. | 2020
- 3805
-
Hydration Structure and Hydrolysis of U(IV) and Np(IV) Ions: A Comparative Density Functional Study Using a Modified Continuum Solvation ApproachShor, Aleksey M. / Ivanova-Shor, Elena A. / Chiorescu, Ion / Krüger, Sven / Rösch, Notker et al. | 2020
- 3815
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Organocatalysis by Halogen, Chalcogen, and Pnictogen Bond Donors in Halide Abstraction Reactions: An Alternative to Hydrogen Bond-Based CatalysisLi, Ying / Meng, Lingpeng / Sun, Cuihong / Zeng, Yanli et al. | 2020
- 3825
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The Conformational Landscape, Internal Rotation, and Structure of 1,3,5-Trisilapentane using Broadband Rotational Spectroscopy and Quantum Chemical CalculationsJabri, Atef / Marshall, Frank E. / Tonks, William Raymond Neal / Brenner, Reid E. / Gillcrist, David J. / Wurrey, Charles J. / Kleiner, Isabelle / Guirgis, Gamil A. / Grubbs, G. S. et al. | 2020
- 3836
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Isomer-Selective Threshold Photoelectron Spectra of Phenylnitrene and Its Thermal Rearrangement ProductsMendez-Vega, Enrique / Sander, Wolfram / Hemberger, Patrick et al. | 2020
- 3844
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Using Machine Learning to Predict the Dissociation Energy of Organic CarbonylsYu, Haishan / Wang, Ying / Wang, Xijun / Zhang, Jinxiao / Ye, Sheng / Huang, Yan / Luo, Yi / Sharman, Edward / Chen, Shilu / Jiang, Jun et al. | 2020
- 3851
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Approximating the Strength of the Intramolecular Hydrogen Bond in 2‑Fluorophenol and Related Compounds: A New Application of a Classic TechniqueRosenberg, Robert E. / Chapman, Bradley K. / Ferrill, Rachel N. / Jung, Eiu Suk / Samaan, Chris A. et al. | 2020
- 3859
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Infrared Photodissociation Spectroscopy of Mass-Selected Cu2O2(CO) n + Clusters in the Gas PhaseXin, Ke / Chen, Yinjuan / Zhang, Luning / Wang, Xuefeng / Wang, Guanjun et al. | 2020
- 3865
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Characterization of Conjugation Effects in the Series of Quinoxaline-2-ones by Means of Vibrational Raman SpectroscopyBurganov, Timur I. / Katsyuba, Sergey A. / Islamova, Liliya N. / Fazleeva, Guzel M. / Sharipova, Sirina M. / Kalinin, Alexey A. / Dobrynin, Alexey B. / Monari, Antonio / Assfeld, Xavier et al. | 2020
- 3876
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Conformers of Allyl Isothiocyanate: A Combined Microwave Spectroscopy and Computational StudyStitsky, Joseph / Silva, Weslley G. D. P. / Sun, Wenhao / van Wijngaarden, Jennifer et al. | 2020
- 3886
-
Heterogeneous Chemistry of CaCO3 Aerosols with HNO3 and HClHuynh, Han N. / McNeill, V. Faye et al. | 2020
- 3896
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Gas-to-Liquid Phase Transition of PAH at Flame TemperaturesLiu, Peng / Li, Yang / Sarathy, S. Mani / Roberts, William L. et al. | 2020
- 3904
-
Infrared Spectroscopic and Kinetic Characterization on the Photolysis of Nitrite in Alcohol-Containing Aqueous SolutionsShih, Meng-Chen / Hsu, Ya-Ju / Chu, Li-Kang et al. | 2020
- 3915
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Connecting Femtosecond Transient Absorption Microscopy with Spatially Coregistered Time Averaged Optical Imaging ModalitiesDoughty, Benjamin / Simpson, Mary Jane / Das, Sanjib / Xiao, Kai / Ma, Ying-Zhong et al. | 2020
- 3924
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Acoustic Vibrations of Al Nanocrystals: Size, Shape, and Crystallinity Revealed by Single-Particle Transient Extinction SpectroscopyOstovar, Behnaz / Su, Man-Nung / Renard, David / Clark, Benjamin D. / Dongare, Pratiksha D. / Dutta, Chayan / Gross, Niklas / Sader, John E. / Landes, Christy F. / Chang, Wei-Shun et al. | 2020
- 3935
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Tandem Catalysts for Polyethylene Upcycling: A Simple Kinetic ModelGuironnet, Damien / Peters, Baron et al. | 2020
- 3943
-
An Exact Ewald Summation Method in Theory and PracticeStenberg, S. / Stenqvist, B. et al. | 2020
- 3947
-
A Multilayer Approach to the Equation of Motion Coupled-Cluster Method for the Electron AffinityHaldar, Soumi / Dutta, Achintya Kumar et al. | 2020