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。The Molpro quantum chemistry package
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
The ORCA quantum chemistry program package
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Sulfur donating extractants for the separation of trivalent actinides and lanthanides
N. P. Bessen et al.
COORDINATION CHEMISTRY REVIEWS (2020)
Thermal-and fast-spectrum molten salt reactors for minor actinides transmutation
O. Ashraf et al.
ANNALS OF NUCLEAR ENERGY (2020)
Uncovering Heavy Actinide Covalency: Implications for Minor Actinide Partitioning
Aditi Chandrasekar et al.
INORGANIC CHEMISTRY (2019)
Tremendous impact of substituent group on the extraction and selectivity to Am(III) over Eu(III) by diaryldithiophosphinic acids: experimental and DFT analysis
Ning Pu et al.
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY (2019)
Enhancing Actinide(III) over Lanthanide(III) Selectivity through Hard-by-Soft Donor Substitution: Exploitation and Implication of Near-Degeneracy-Driven Covalency
Biswajit Sadhu et al.
INORGANIC CHEMISTRY (2019)
Highly Selective Separation of Actinides from Lanthanides by Dithiophosphinic Acids: An in-Depth Investigation on Extraction, Complexation, and DFT Calculations
Zhipeng Wang et al.
INORGANIC CHEMISTRY (2019)
Correlation between Am(III)/Eu(III) selectivity and covalency in metal-chalcogen bonds using density functional calculations
Masashi Kaneko et al.
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY (2018)
Recent developments in LIBXC - A comprehensive library of functionals for density functional theory
Susi Lehtola et al.
SOFTWAREX (2018)
Quantum Chemistry Study on the Extraction of Trivalent Lanthanide Series by Cyanex301: Insights from Formation of Inner- and Outer-Sphere Complexes
Taoxiang Sun et al.
ACS OMEGA (2018)
Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr
Rulin Feng et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements
J. Grant Hill et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Automatic Generation of Auxiliary Basis Sets
Georgi L. Stoychev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Comparing the 2,2′-Biphenylenedithiophosphinate Binding of Americium with Neodymium and Europium
Justin N. Cross et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Correlation consistent basis sets for lanthanides: The atoms La-Lu
Qing Lu et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Bonding Study on the Chemical Separation of Am(III) from Eu(III) by S-, N-, and 0-Donor Ligands by Means of All-Electron ZORA-DFT Calculation
Masashi Kaneko et al.
INORGANIC CHEMISTRY (2015)
Accurate quantum chemical modelling of the separation of Eu3+ from Am3+/Cm3+ by liquid-liquid extraction with Cyanex272
Xiaoyan Cao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Misleading evidence for covalent bonding from EuIIIX and AmIIIX density functional theory bond lengths
Michael Dolg et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2014)
Correlation consistent, Douglas-Kroll-Hess relativistic basis sets for the 5p and 6p elements
David H. Bross et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
Theoretical Examination of the Thermodynamic Factors in the Selective Extraction of Am3+ from Eu3+ by Dithiophosphinic Acids
Jason M. Keith et al.
INORGANIC CHEMISTRY (2012)
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
Yves A. Bernard et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Sulfur K-edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory of Dithiophosphinate Extractants: Minor Actinide Selectivity and Electronic Structure Correlations
Scott R. Daly et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements
Christof Haettig et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Complexation behavior of trivalent actinides and lanthanides with 1,10-phenanthroline-2,9-dicarboxylic acid based ligands: insight from density functional theory
Debashree Manna et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Selective Americium(III) Complexation by Dithiophosphinates: A Density Functional Theoretical Validation for Covalent Interactions Responsible for Unusual Separation Behavior from Trivalent Lanthanides
Arunasis Bhattacharyya et al.
INORGANIC CHEMISTRY (2011)
All-Electron Scalar Relativistic Basis Sets for the Actinides
Dimitrios A. Pantazis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Segmented Contracted Douglas-Kroll-Hess Adapted Basis Sets for Lanthanides
Michael Dolg
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
First-Principles Study of the Separation of AmIII/CmIII from EuIII with Cyanex301
Xiaoyan Cao et al.
INORGANIC CHEMISTRY (2010)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
All-Electron Scalar Relativistic Basis Sets for the Lanthanides
Dimitrios A. Pantazis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Experimental and theoretical comparison of actinide and lanthanide bonding in M[N(EPR2)2]3 complexes (M = U, Pu, La, Ce; E = S, Se, Te; R = Ph, iPr, H)
Andrew J. Gaunt et al.
INORGANIC CHEMISTRY (2008)
Covalency in the f element-chalcogen bond.: Computational studies of M[N(EPR2)2]3 (M = La, Ce, Pr, Pm, Eu, U, Np, Pu, Am, Cm; E = O, S, Se, Te; R = H, iPr, Ph)
Kieran I. M. Ingram et al.
INORGANIC CHEMISTRY (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Hartree-Fock exchange fitting basis sets for H to Rn
Florian Weigend
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Covalency in the f-element-chalcogen bond computational studies of [M(N(EPH2)2)3] (M = La, U, Pu; E = O, S, Se, Te)
Kieran I. M. Ingram et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2007)
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for trivalent actinide elements
Anna Moritz et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Comment on: Estimating the Hartree-Fock limit from finite basis set calculations [Jensen F (2005) Theor Chem Acc 113, 267]
A Karton et al.
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Segmented contraction scheme for small-core actinide pseudopotential basis sets
XY Cao et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
YH Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Investigation of the extraction complexes of light lanthanides(III) with bis(2,4,4-trimethylpentyl)dithiophosphinic acid by EXAFS, IR, and MS in comparison with the americium(III) complex
GX Tian et al.
INORGANIC CHEMISTRY (2003)
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
XY Cao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
KA Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Comparison of covalency in the complexes of trivalent actinide and lanthanide cations
MP Jensen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Segmented contraction scheme for small-core lanthanide pseudopotential basis sets
XY Cao et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2002)
Characterization of extraction complexes of Am(III) with dialkyldithiophosphinic acids by extended X-ray absorption fine structure spectroscopy
GX Tian et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Influence of aggregation on the extraction of trivalent lanthanide and actinide cations by purified Cyanex 272, Cyanex 301, and Cyanex 302
MP Jensen et al.
RADIOCHIMICA ACTA (2002)
Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials
XY Cao et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
TH Dunning et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets
WA de Jong et al.
JOURNAL OF CHEMICAL PHYSICS (2001)