Papers citing Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry
Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water
Physical Chemistry Chemical Physics · 2013
Vladimir A. Pomogaev, Surya Prakash Tiwari, Neeraj Rai, George S. Goff, Wolfgang Runde, William F. Schneider, Edward Joseph Maginn
Read original paper ↗ ·Chemical Speciation of Neptunium(VI) under Strongly Alkaline Conditions. Structure, Composition, and Oxo Ligand Exchange
Inorganic Chemistry · 2013
David L. Clark, Steven D. Conradson, Robert J. Donohoe, Pamela L. Gordon, D. Webster Keogh, Phillip D. Palmer, Brian L. Scott, C. Drew Tait
Read original paper ↗ ·DFT Study of Uranyl Peroxo Complexes with H2O, F–, OH–, CO32-, and NO3–
Inorganic Chemistry · 2013
Samuel O. Odoh, Georg Schreckenbach
Read original paper ↗ ·Density Functional Theory Calculations of the Redox Potentials of Actinide(VI)/Actinide(V) Couple in Water
The Journal of Physical Chemistry A · 2013
H. Meili Steele, Dominique Guillaumont, Philippe Moisy
Read original paper ↗ ·Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO2X3– (X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding
Inorganic Chemistry · 2013
Jing Su, Phuong Diem Dau, Yiheng Qiu, Hongtao Liu, C. B. Xu, Dao‐Ling Huang, Lai‐Sheng Wang, Jun Li
Read original paper ↗ ·Uranyl adsorption on (001) surfaces of kaolinite: A molecular dynamics study
Applied Clay Science · 2013
Wei Yang, A. Zaoui
Read original paper ↗ ·Cation–Cation Interactions in [(UO2)2(OH)n]4–n Complexes
Inorganic Chemistry · 2013
Samuel O. Odoh, Niranjan Govind, Georg Schreckenbach, Wibe Albert de Jong
Read original paper ↗ ·Theoretical studies on the complexation of uranyl with typical carboxylate and amidoximate ligands
Science China Chemistry · 2013
C. B. Xu, Jing Su, Xiang Xu, Jun Li
Read original paper ↗ ·Dynamics of actinyl ions in water: a molecular dynamics simulation study
Physical Chemistry Chemical Physics · 2014
Surya Prakash Tiwari, Neeraj Rai, Edward Joseph Maginn
Read original paper ↗ ·Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution
Inorganic Chemistry · 2014
Jing Su, Zhe-Ming Wang, Duoqiang Pan, Jun Li
Read original paper ↗ ·Theoretical and experimental study of the vibrational frequencies of UO2 2+ and NpO2 2+ in highly concentrated chloride solutions
Journal of Radioanalytical and Nuclear Chemistry · 2014
Toshiyuki Fujii, Akihiro Uehara, Yoshihiro Kitatsuji, Hajimu Yamana
Read original paper ↗ ·Exploring Actinide Materials Through Synchrotron Radiation Techniques
Advanced Materials · 2014
Wei‐Qun Shi, Li‐Yong Yuan, Cong‐Zhi Wang, Lin Wang, Lei Mei, Chengliang Xiao, Li Zhang, Zi‐Jie Li, Yuliang Zhao, Zhifang Chai
Read original paper ↗ ·Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H 2 X (X = O, S, Se, Te, Po)
The Journal of Physical Chemistry A · 2014
Roberto Di Remigio, Radovan Bast, Luca Frediani, Trond Saue
Read original paper ↗ ·Amidoxime functionalization of mesoporous silica and its high removal of U( vi )
Polymer Chemistry · 2015
Yingguo Zhao, Xiangxue Wang, Xiangxue Wang, Jiaxing Li, Xiangke Wang, Xiangke Wang
Read original paper ↗ ·Multi-scale modelling of uranyl chloride solutions
The Journal of Chemical Physics · 2015
Thanh-Nghi Nguyen, Magali Duvail, Arnaud Villard, John Jairo Molina, Philippe Guilbaud, Jean‐François Dufrêche
Read original paper ↗ ·Theoretical Treatment of the Redox Chemistry of Low Valent Lanthanide and Actinide Complexes
Venue not supplied by source · 2015
Christos E. Kefalidis, Ludovic Castro, Ahmed Yahia, Lionel Perrin, Laurent Maron
Read original paper ↗ ·Structural Phase Transitions and Water Dynamics in Uranyl Fluoride Hydrates
The Journal of Physical Chemistry A · 2015
Andrew Miskowiec, Marie C. Kirkegaard, Ashfia Huq, Eugene Mamontov, Kenneth W. Herwig, Lee D. Trowbridge, Adam Justin Rondinone, Brian B. Anderson
Read original paper ↗ ·U–Oyl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation
Inorganic Chemistry · 2015
Poppy Di Pietro, Andrew Kerridge
Read original paper ↗ ·Assessing covalency in equatorial U–N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl
Physical Chemistry Chemical Physics · 2016
Poppy Di Pietro, Andrew Kerridge
Read original paper ↗ ·A review of the coordination chemistry of hydrothermal systems, or do coordination changes make ore deposits?
Chemical Geology · 2016
Joël Brugger, Weihua Liu, Barbara E. Etschmann, Yuan Mei, David Μ. Sherman, Denis Testemale
Read original paper ↗ ·Crown ether complexes of actinyls: a computational assessment of AnO 2 (15-crown-5) 2+ (An = U, Np, Pu, Am, Cm)
Dalton Transactions · 2017
Shu‐Xian Hu, Wan‐Lu Li, Liang Dong, John K. Gibson, Jun Li
Read original paper ↗ ·Structural Analysis of Uranyl Complexation by the EF‐Hand Motif of Calmodulin: Effect of Phosphorylation
Chemistry - A European Journal · 2017
Sandrine Sauge‐Merle, Florian Brulfert, Romain Pardoux, Pier Lorenzo Solari, David Lemaire, Samir Safi, Philippe Guilbaud, E. Simoni, Mohamed Larbi Merroun, Catherine Berthomieu
Read original paper ↗ ·Etude du plutonium(IV) en solution en couplant approches théoriques et expérimentales
Venue not supplied by source · 2017
Eléonor Acher
Read original paper ↗ ·Exploring Actinide Materials through Synchrotron Radiation Techniques
Venue not supplied by source · 2018
Wei‐Qun Shi, Li‐Yong Yuan, Cong‐Zhi Wang, Lin Wang, Lei Mei, Chengliang Xiao, Li Zhang, Zi‐Jie Li, Yuliang Zhao, Zhifang Chai
Read original paper ↗ ·Electronic Structure and Chemical Bonding of [AmO2(H2O) n ]2+/1+
ACS Omega · 2018
Shu‐Xian Hu, Haitao Liu, Jing-Jing Liu, Ping Zhang, Bingyun Ao
Read original paper ↗ ·In Situ Anchoring of Pyrrhotite on Graphitic Carbon Nitride Nanosheet for Efficient Immobilization of Uranium
Chemistry - A European Journal · 2018
Xuan Hao, Hongsen Zhang, Qi Liu, Jingyuan Liu, Rongrong Chen, Jing Bo Yu, Milin Zhang, Peili Liu, Jun Wang
Read original paper ↗ ·Simulating Osmotic Equilibria by Molecular Dynamics - From Vapor-Liquid Interfaces to Thermodynamic Properties in Concentrated Solutions
Venue not supplied by source · 2018
Michael Bley
Read original paper ↗ ·Ab initio molecular dynamics studies of hydroxide coordination of alkaline earth metals and uranyl
Physical Chemistry Chemical Physics · 2019
Olivia Lynes, Jonathan P. Austin, Andrew Kerridge
Read original paper ↗ ·UO 2 2+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach
Physical Chemistry Chemical Physics · 2019
Magali Duvail, Thomas Dumas, Amaury Paquet, Amaury Coste, Laurence Berthon, Philippe Guilbaud
Read original paper ↗ ·Molecular Dynamics Simulation Studies on Structure, Dynamics, and Thermodynamics of Uranyl Nitrate Solution at Various Acid Concentrations
The Journal of Physical Chemistry B · 2019
Arya Das, Sk. Musharaf Ali
Read original paper ↗ ·Modélisation moléculaire de solutions silicatées en milieux alcalins
Venue not supplied by source · 2019
Amaury Coste
Read original paper ↗ ·Theoretical Insight into Coordination Chemistry of Am(VI) and Am(V) with Phenanthroline Ligand: Implications for High Oxidation State Based Minor Actinide Separation
Inorganic Chemistry · 2020
Shu‐Xian Hu, Jianwei Qin, Peng Zhang, Maobing Shuai, Ping Zhang
Read original paper ↗ ·Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX6]n− (X = Cl, Br; n = 1, 2)
Journal of Chemical Theory and Computation · 2020
Gaurab Ganguly, Herbert D. Ludowieg, Jochen Autschbach
Read original paper ↗ ·The influence of periodic edge conditions for the simulation of some quantities of interest for separative chemistry
Venue not supplied by source · 2021
Anne-Françoise de Guerny
Read original paper ↗ ·On interactions in binary mixtures used in solvent extraction: Insights from combined Isothermal Titration Calorimetry experiments and Molecular Dynamics simulations
Journal of Molecular Liquids · 2021
Mathilde Coquil, N. Boubals, Magali Duvail, Marie‐Christine Charbonnel, Jean‐François Dufrêche
Read original paper ↗ ·Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy
Minerals · 2021
Christopher A. Lee, Arjen van Veelen, Katherine Morris, J. Frederick W. Mosselmans, Roy Albert Wogelius, Neil A. Burton
Read original paper ↗ ·Identification des contributions énergétiques pour l'extraction liquide-liquide
Venue not supplied by source · 2021
Mathilde Coquil
Read original paper ↗ ·Atom-Scale Understanding the Adsorption Mechanism of Uranyl in the Interlayer of Montmorillonite: Insight from Dft+U Calculation
Applied Surface Science · 2022
Nan Li, Jin Wang, Junxia Wang, Yan Wang, Yuhao Fu, Jianzhou Zhao
Read original paper ↗ ·Effects of ligands on excitation energies of [ UO2X4 ]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster theory
International Journal of Quantum Chemistry · 2022
Guilin Shen, Minggang Guo, Zhifan Wang, Fan Wang
Read original paper ↗ ·Investigations of the Cobalt Hexamine Uranyl Carbonate System: Understanding the Influence of Charge and Hydrogen Bonding on the Modification of Vibrational Modes in Uranyl Compounds
Inorganic Chemistry · 2022
Mikaela M. Pyrch, Jennifer L. Bjorklund, James M. Williams, Maguire Kasperski, Sara Elizabeth Mason, Tori Z. Forbes
Read original paper ↗ ·Dinuclear Complexes of Uranyl, Neptunyl, and Plutonyl: Structures and Oxidation States Revealed by Experiment and Theory
The Journal of Physical Chemistry A · 2022
Tian Jian, Monica Vasiliu, Zachary R. Lee, Zhicheng Zhang, David A. Dixon, John K. Gibson
Read original paper ↗ ·Nature and coordination geometry of geologically relevant aqueous Uranium(VI) complexes up to 400 ºC: A review and new data
Journal of Hazardous Materials · 2023
Alexander Kalintsev, Qiushi Guan, Joël Brugger, Artas Migdisov, Barbara E. Etschmann, Rahul Ram, Weihua Liu, Yuan Mei, Denis Testemale, Hongwu Xu
Read original paper ↗ ·Interactions between Metals and Eudistomins of Ascidian Origin: A Computational Study
Inorganic Chemistry · 2023
Ashutosh Parimi, Georg Schreckenbach
Read original paper ↗ ·Systematic Raman spectroscopic study of the complexation of uranyl with fluoride
Physical Chemistry Chemical Physics · 2024
Yating Yang, Qian Liu, Youshi Lan, Qianci Zhang, Liyang Zhu, Suliang Yang, Guoxin Tian, Xiaoyan Cao, Michael Dolg
Read original paper ↗ ·The Role of Halides in the Bonding and Electronic Structure of Actinyl(VI) Halides─Energy Match Driven Stability
Journal of the American Chemical Society · 2025
Thomas S. Neill, Harry Ramanantoanina, Natalia Palina, T. Prüßmann, Jörg Rothe, Xavier Gaona, David Fellhauer, Dieter Schild, Constantin Wansorra, Dirk Hauschild, Ralph Steininger, Bianca Schacherl, Clemens Heske, L. Weinhardt, Olaf Walter, Florian Weigend, Tonya Vitova
Read original paper ↗ ·A Force Field Model for Actinyl Cations AnO 2 2+ and AnO 2 + (An = U, Np, Pu) Comparable with the AMOEBA Polarizable Force Field
Inorganic Chemistry · 2025
Miaoren Xia, Ziyi Liu, Qin Wang, Philippe H. Hünenberger, Dongqi Wang
Read original paper ↗ ·