Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case
出版年份 2013 全文链接
标题
Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case
作者
关键词
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出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 36, Pages 15153
出版商
Royal Society of Chemistry (RSC)
发表日期
2013-07-12
DOI
10.1039/c3cp52090k
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- State-Specific Embedding Potentials for Excitation-Energy Calculations
- (2013) Csaba Daday et al. Journal of Chemical Theory and Computation
- Solution and Solid-State Structural Chemistry of Actinide Hydrates and Their Hydrolysis and Condensation Products
- (2012) Karah E. Knope et al. CHEMICAL REVIEWS
- Developments in the photophysics and photochemistry of actinide ions and their coordination compounds
- (2012) Louise S. Natrajan COORDINATION CHEMISTRY REVIEWS
- Actinide Chemistry in Ionic Liquids
- (2012) Koichiro Takao et al. INORGANIC CHEMISTRY
- Photoelectron spectroscopy and the electronic structure of the uranyl tetrachloride dianion: UO2Cl42−
- (2012) Phuong Diem Dau et al. JOURNAL OF CHEMICAL PHYSICS
- Calculation of electronic excitations using wave-function in wave-function frozen-density embedding
- (2012) Sebastian Höfener et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding
- (2012) Sebastian Höfener et al. JOURNAL OF CHEMICAL PHYSICS
- The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices
- (2012) Paweł Tecmer et al. JOURNAL OF CHEMICAL PHYSICS
- Correction to “Analysis of Electronic States and Energy Level Structure of Uranyl in Compounds”
- (2012) G. K. Liu JOURNAL OF PHYSICAL CHEMISTRY A
- Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods
- (2012) Valérie Vallet et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?
- (2012) Paweł Tecmer et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Relativistic Pseudopotentials: Their Development and Scope of Applications
- (2011) Michael Dolg et al. CHEMICAL REVIEWS
- Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems
- (2011) Carolin König et al. CHEMPHYSCHEM
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- (2011) Lester Andrews et al. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
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- (2011) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Analysis of Electronic States and Energy Level Structure of Uranyl in Compounds
- (2011) G. K. Liu JOURNAL OF PHYSICAL CHEMISTRY A
- Characterization of Bonding in Cesium Uranyl Chloride: Topological Analysis of the Experimental Charge Density
- (2011) Vladimir V. Zhurov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides
- (2011) Paweł Tecmer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- First-principles calculation of electronic spectra of light-harvesting complex II
- (2011) Carolin König et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case
- (2010) Ivan Infante et al. CHEMISTRY-A EUROPEAN JOURNAL
- Charge Transfer in Uranyl(VI) Halides [UO2X4]2−(X = F, Cl, Br, and I). A Quantum Chemical Study of the Absorption Spectra
- (2010) Fernando Ruipérez et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment
- (2010) Ivan Infante et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Theoretical Actinide Molecular Science
- (2009) Georg Schreckenbach et al. ACCOUNTS OF CHEMICAL RESEARCH
- Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization
- (2009) Radovan Bast et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- On the calculation of general response properties in subsystem density functional theory
- (2009) Johannes Neugebauer JOURNAL OF CHEMICAL PHYSICS
- On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f[sup 0] actinide species
- (2009) Emmanuel Fromager et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking Electronic Structure Calculations on the Bare UO22+Ion: How Different are Single and Multireference Electron Correlation Methods?†
- (2009) Florent Réal et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Optical Spectra and Crystal-Field Levels of [Cm(H2O)9]3+ Ions with C3h Symmetry in Isotypic Rare-Earth Triflate and Ethyl Sulfate Salts
- (2009) Patric Lindqvist-Reis et al. Journal of Physical Chemistry C
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- (2009) Stosh A. Kozimor et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Configuration interaction studies on the electronic states of the CUO molecule
- (2009) T. Yang et al. MOLECULAR PHYSICS
- Effects of the first hydration sphere and the bulk solvent on the spectra of the f2isoelectronic actinide compounds: U4+, NpO2+, and PuO22+
- (2009) Cécile Danilo et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2009) Johannes Neugebauer PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
- Fast calculation of the electrostatic potential in ionic crystals by direct summation method
- (2008) Alain Gellé et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
- (2008) Andrew M. Teale et al. JOURNAL OF CHEMICAL PHYSICS
- A subsystem density-functional theory approach for the quantum chemical treatment of proteins
- (2008) Christoph R. Jacob et al. JOURNAL OF CHEMICAL PHYSICS
- Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory
- (2008) Johannes Neugebauer JOURNAL OF PHYSICAL CHEMISTRY B
- A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2
- (2008) Giovanni La Macchia et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
- (2008) André Severo Pereira Gomes et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2008) Stephan Kümmel et al. REVIEWS OF MODERN PHYSICS
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- (2007) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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