4.6 Article

Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

Andre Severo Pereira Gomes et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Review Chemistry, Physical

Relativistic Effects in Chemistry: More Common Than You Thought

Pekka Pyykko

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63 (2012)

Review Chemistry, Multidisciplinary

Recent advances in computational actinoid chemistry

Dongqi Wang et al.

CHEMICAL SOCIETY REVIEWS (2012)

Article Chemistry, Multidisciplinary

Atomic Contributions from Spin-Orbit Coupling to 29Si NMR Chemical Shifts in Metallasilatrane Complexes

Jochen Autschbach et al.

CHEMISTRY-A EUROPEAN JOURNAL (2012)

Correction Chemistry, Multidisciplinary

Atomic Contributions from Spin-Orbit Coupling to 29Si NMR Chemical Shifts in Metallasilatrane Complexes (vol 18, 2012)

J. Autschbach et al.

CHEMISTRY-A EUROPEAN JOURNAL (2012)

Article Chemistry, Inorganic & Nuclear

Single-ion magnet behaviour in [U(TpMe2)2I]

Joana T. Coutinho et al.

DALTON TRANSACTIONS (2012)

Article Chemistry, Inorganic & Nuclear

Electronic Spectra and Excited States of Neptunyl and Its [NpO2Cl4]2- Complex

Jing Su et al.

INORGANIC CHEMISTRY (2012)

Article Chemistry, Physical

Perspective: Relativistic effects

Jochen Autschbach

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods

Valerie Vallet et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Article Physics, Multidisciplinary

CODATA recommended values of the fundamental physical constants: 2010

Peter J. Mohr et al.

REVIEWS OF MODERN PHYSICS (2012)

Article Chemistry, Physical

Zero-field splittings from density functional calculations: Analysis and improvement of known methods

Sebastian Schmitt et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark

Monika Srebro et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Multidisciplinary

Exploiting single-ion anisotropy in the design of f-element single-molecule magnets

Jeffrey D. Rinehart et al.

CHEMICAL SCIENCE (2011)

Review Chemistry, Multidisciplinary

Software News and Update MOLCAS 7: The Next Generation

Francesco Aquilante et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

Article Chemistry, Multidisciplinary

DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate

Tanya K. Todorova et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Physical

Optical and magnetic properties of the 5f1AnX6q- series: A theoretical study

Francois-Paul Notter et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

An ab Initio Theoretical Study of the Electronic Structure of UO2+ and [UO2(CO3)3]5-

Fernando Ruiperez et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Review Chemistry, Physical

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

Andre Severo Pereira Gomes et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Physics, Multidisciplinary

Unique definition of the Zeeman-splitting g tensor of a Kramers doublet

L. F. Chibotaru et al.

PHYSICAL REVIEW LETTERS (2008)

Article Chemistry, Physical

Crystal structure and spectroscopic measurements of room temperature intra-5f fluorescence of Cs2Np(VI)O2Cl4

Marianne P. Wilkerson et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2007)

Article Chemistry, Physical

An alternative approach to the g-matrix: Theory and applications

Helene Bolvin

CHEMPHYSCHEM (2006)

Article Chemistry, Physical

New relativistic ANO basis sets for transition metal atoms

BO Roos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

New relativistic ANO basis sets for actinide atoms

BO Roos et al.

CHEMICAL PHYSICS LETTERS (2005)

Article Chemistry, Physical

Local properties of quantum chemical systems:: The LoProp approach

L Gagliardi et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Calculated optical and magnetic properties of hexafluorouranate(V) anion:: UF6-

R Arratia-Pérez et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials

XY Cao et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

The generalized Douglas-Kroll transformation

A Wolf et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Multidisciplinary

Spin densities in two-component relativistic density functional calculations:: Noncollinear versus collinear approach

C van Wüllen

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

Article Chemistry, Physical

The restricted active space (RAS) state interaction approach with spin-orbit coupling

PÅ Malmqvist et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Multidisciplinary

Structural characterization of neptunyl(VI) trinitrato complexes:: M[NpO2(NO3)3] (M = NH4+ and K+)

JH Wang et al.

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2002)

Article Chemistry, Physical

Actinyl ions in Cs2UO2Cl4

S Matsika et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

Electronic spectrum of the NpO22+ and NpO2+ ions

S Matsika et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)