(Q46566991)

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1 April 2020

title

Scrutinizing "Invisible" astatine: A challenge for modern density functionals (English)

1 reference

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1 April 2020

1 reference

5

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1 April 2020

Grégoire David

2

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1 April 2020

Rémi Maurice

4

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1 April 2020

author name string

Dumitru-Claudiu Sergentu

1

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1 April 2020

Gilles Montavon

3

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1 April 2020

publication date

5 April 2016

1 reference

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Journal of Computational Chemistry

1 April 2020

published in

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1 April 2020

volume

37

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1 April 2020

issue

15

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1 April 2020

page(s)

1345-1354

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Astatine Radiopharmaceuticals: Prospects and Problems

1 April 2020

cites work

1 reference

21 January 2018

1 reference

Astatine Standard Redox Potentials and Speciation in Acidic Medium

21 January 2018

1 reference

Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution

21 January 2018

1 reference

Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)2 (-) over At(-) in Basic Conditions.

21 January 2018

1 reference

Condensed Astatine: Monatomic and Metallic

21 January 2018

1 reference

QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations

21 January 2018

1 reference

Electronic structure investigation of the evanescent AtO(+) ion.

21 January 2018

1 reference

Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: theory, implementation, and applications to spin-orbit splitting of lower p-block atoms

21 January 2018

1 reference

Relativistic and correlation effects on molecular properties. I. The dihalogens F2, Cl2, Br2, I2, and At2

21 January 2018

1 reference

Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule".

21 January 2018

1 reference

Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

21 January 2018

1 reference

Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions

21 January 2018

1 reference

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

21 January 2018

1 reference

Density functional theory with correct long-range asymptotic behavior.

21 January 2018

1 reference

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

21 January 2018

1 reference

Measurement of the first ionization potential of astatine by laser ionization spectroscopy

21 January 2018

1 reference

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

21 January 2018

1 reference

Hard and Soft Acids and Bases

21 January 2018

1 reference

Preparation of Rh[16aneS4-diol](211)At and Ir[16aneS4-diol](211)At complexes as potential precursors for astatine radiopharmaceuticals. Part I: Synthesis

21 January 2018

1 reference

Which Elements Are Metalloids?

21 January 2018

1 reference

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

21 January 2018

1 reference

Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

21 January 2018

1 reference

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

21 January 2018

1 reference

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 fun

21 January 2018

1 reference

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

21 January 2018

1 reference

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

21 January 2018

1 reference

Investigation of Astatine(III) Hydrolyzed Species: Experiments and Relativistic Calculations

21 January 2018

1 reference

Relativistic and correlation effects on molecular properties. II. The hydrogen halides HF, HCl, HBr, HI, and HAt

21 January 2018

1 reference

Electronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides

21 January 2018

1 reference

How Does the Solvation Unveil AtO+ Reactivity?

21 January 2018

1 reference

Relativistic and Non-Relativistic Electronic Molecular-Structure Calculations for Dimers of 4p-, 5p-, and 6p-Block Elements

21 January 2018

1 reference

The influence of core correlation on the spectroscopic constants of HAt

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.24326

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27059181%20AND%20SRC:MED&resulttype=core&format=json

journals/jcc/SergentuDMMG16

1 April 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference