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

Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution

(2014) Jing Su et al.   INORGANIC CHEMISTRY

Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+

(2014) Ahmet Altun et al.   Journal of Chemical Theory and Computation

Understanding the reactivity bottleneck in the spin-forbidden reaction FeO++H2→Fe++H2O

(2013) Jeremy N. Harvey et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?

(2013) Florian Pfeiffer et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated composite thermochemistry of transition metal species

(2013) David H. Bross et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Photoelectron spectroscopy and theoretical studies of UF5− and UF6−

(2012) Phuong Diem Dau et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Explicitly Correlated R12/F12 Methods for Electronic Structure

(2011) Liguo Kong et al.   CHEMICAL REVIEWS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

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

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

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

(2011) Wanyi Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How accurate are electronic structure methods for actinoid chemistry?

(2011) Boris B. Averkiev et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

The molecular mean-field approach for correlated relativistic calculations

(2009) Jetze Sikkema et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride†

(2009) Michael Dolg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of Relativistic Effective Core Potentials in DFT Calculations on Actinide Compounds

(2009) Samuel O. Odoh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson 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

Examining the Performance of DFT Methods in Uranium Chemistry: Does Core Size Matter for a Pseudopotential?

(2008) Nathalie Iché-Tarrat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS