Investigating the Heaviest Halogen: Lessons Learned from Modeling the Electronic Structure of Astatine’s Small Molecules

Interaction of Th with H0/–/+: Combined Experimental and Theoretical Thermodynamic Properties

(2022) Monica Vasiliu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recent progress of astatine-211 in endoradiotherapy: Great advances from fundamental properties to targeted radiopharmaceuticals

(2022) Feize Li et al.   CHINESE CHEMICAL LETTERS

Complexation of Astatine(III) with Ketones: Roles of NO3– Counterion and Exploration of Possible Binding Modes

(2022) Jonathan D. Burns et al.   INORGANIC CHEMISTRY

Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules

(2021) Monica Vasiliu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in the Chemistry of Astatine and Implications for the Development of Radiopharmaceuticals

(2021) François Guérard et al.   ACCOUNTS OF CHEMICAL RESEARCH

Extrapolating DFT Toward the Complete Basis Set Limit: Lessons from the PBE Family of Functionals

(2021) Peter Kraus   Journal of Chemical Theory and Computation

An improved 211At-labeled agent for PSMA-targeted alpha therapy

(2021) Ronnie C Mease et al.   JOURNAL OF NUCLEAR MEDICINE

Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set

(2021) Lucas E. Aebersold et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Gold Nanostars: A Novel Platform for Developing 211At-Labeled Agents for Targeted Alpha-Particle Therapy

(2021) Yang Liu et al.   International Journal of Nanomedicine

Realizing Clinical Trials with Astatine-211: The Chemistry Infrastructure

(2020) Sture Lindegren et al.   CANCER BIOTHERAPY AND RADIOPHARMACEUTICALS

NWChem: Past, present, and future

(2020) E. Aprà et al.   JOURNAL OF CHEMICAL PHYSICS

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

(2020) Sree Ganesh Balasubramani et al.   JOURNAL OF CHEMICAL PHYSICS

Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

(2020) Yannick J. Franzke et al.   Journal of Chemical Theory and Computation

The electron affinity of astatine

(2020) David Leimbach et al.   Nature Communications

Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular astatine (At2)

(2020) Luiz Guilherme Machado de Macedo et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Towards elucidating the radiochemistry of astatine – Behavior in chloroform

(2019) Emma Aneheim et al.   Scientific Reports

Adsorption of the astatine species on a gold surface: A relativistic density functional theory study

(2018) Yuriy Demidov et al.   CHEMICAL PHYSICS LETTERS

Global and local approaches to population analysis: Bonding patterns in superheavy element compounds

(2018) Alexander Oleynichenko et al.   CHEMICAL PHYSICS LETTERS

Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

(2018) Avijit Shee et al.   JOURNAL OF CHEMICAL PHYSICS

Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

(2017) Patrik Pollak et al.   Journal of Chemical Theory and Computation

On AunAt clusters as potential astatine carriers

(2017) Sławomir Ostrowski et al.   RSC Advances

Scrutinizing “Invisible” astatine: A challenge for modern density functionals

(2016) Dumitru-Claudiu Sergentu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Unraveling the hydration-induced ground-state change of AtO+ by relativistic and multiconfigurational wave-function-based methods

(2016) Dumitru-Claudiu Sergentu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A comparative study of molecular hydroxides of element 113 (I) and its possible analogs: Ab initio electronic structure calculations

(2015) Yuriy Demidov et al.   CHEMICAL PHYSICS LETTERS

Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

(2015) Alejandro J. Garza et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Rémi Maurice et al.   JOURNAL OF CHEMICAL PHYSICS

Investigating Multireference Character and Correlation in Quantum Chemistry

(2015) J. P. Coe et al.   Journal of Chemical Theory and Computation

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Electronic structure investigation of the evanescent AtO+ion

(2014) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interaction of copernicium with gold: Assessment of applicability of simple density functional theories

(2013) Andréi Zaitsevskii et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

How Does the Solvation Unveil AtO+ Reactivity?

(2013) Tahra Ayed et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient two-component self-consistent field procedures and gradients: implementation in TURBOMOLE and application to

(2013) Alexander Baldes et al.   MOLECULAR PHYSICS

Enigmatic astatine

(2013) D. Scott Wilbur   Nature Chemistry

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

(2013) S. Rothe et al.   Nature Communications

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

(2012) Young-Choon Park et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

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

(2012) Sebastian Höfener et al.   CHEMPHYSCHEM

Ab initio study of element 113–gold interactions

(2011) Andréi Zaitsevskii et al.   CHEMICAL PHYSICS LETTERS

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

(2011) Julie Champion et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets

(2010) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: Adsorption of element 112 on the gold surface: Many-body wave function versus density functional theory

(2010) Andréi Zaitsevskii et al.   JOURNAL OF CHEMICAL PHYSICS

Ionization Potentials, Electron Affinities, Resonance Excitation Energies, Oscillator Strengths, And Ionic Radii of Element Uus (Z= 117) and Astatine

(2010) Zhiwei Chang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Quasirelativistic Two-component Density Functional and Hartree-Fock Program

(2010) Christoph van Wüllen   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS