Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

Bond energies of ThO+ and ThC+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO

(2016) Richard M Cox et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation consistent basis sets for lanthanides: The atoms La–Lu

(2016) Qing Lu et al.   JOURNAL OF CHEMICAL PHYSICS

All-electron Gaussian basis sets of double zeta quality for the actinides

(2016) L. S. C. Martins et al.   JOURNAL OF CHEMICAL PHYSICS

Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl6

(2016) Zongtang Fang et al.   Journal of Chemical Theory and Computation

Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

(2015) Attila Kovács et al.   CHEMICAL REVIEWS

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

(2015) David H. Bross et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation consistent basis sets for actinides. I. The Th and U atoms

(2015) Kirk A. Peterson   JOURNAL OF CHEMICAL PHYSICS

Reliable Potential Energy Surfaces for the Reactions of H2O with ThO2, PaO2+, UO22+, and UO2+

(2015) Monica Vasiliu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Measurement of the first ionization potential of lawrencium, element 103

(2015) T. K. Sato et al.   NATURE

Composite thermochemistry of gas phase U(VI)-containing molecules

(2014) David H. Bross et al.   JOURNAL OF CHEMICAL PHYSICS

The Thermodynamic Properties of thef-Elements and their Compounds. Part 2. The Lanthanide and Actinide Oxides

(2014) Rudy J. M. Konings et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium

(2014) Anna Weigand et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements

(2013) David H. Bross et al.   THEORETICAL CHEMISTRY ACCOUNTS

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

(2012) Kirk A. Peterson et al.   THEORETICAL CHEMISTRY ACCOUNTS

A new internally contracted multi-reference configuration interaction method

(2011) K. R. Shamasundar et al.   JOURNAL OF CHEMICAL PHYSICS

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

(2011) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

All-Electron Scalar Relativistic Basis Sets for the Actinides

(2011) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The Thermodynamic Properties of the f-Elements and Their Compounds. I. The Lanthanide and Actinide Metals

(2010) Rudy J. M. Konings et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

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

Exact two-component Hamiltonians revisited

(2009) Wenjian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt

(2009) Detlev Figgen et al.   JOURNAL OF CHEMICAL PHYSICS

Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+

(2008) Stefan Knecht et al.   JOURNAL OF CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

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