Reducing the propensity for unphysical wavefunction symmetry breaking in multireference calculations of the excited states of semiconductor clusters

High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited States

(2012) Zhen Lu et al.   Journal of Chemical Theory and Computation

Generalized Hartree–Fock Description of Molecular Dissociation

(2011) Carlos A. Jiménez-Hoyos et al.   Journal of Chemical Theory and Computation

Ultrafast Coherent Electron–Hole Separation Dynamics in a Fullerene Derivative

(2011) Craig T. Chapman et al.   Journal of Physical Chemistry Letters

Ab Initio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection from a PbSe Quantum Dot into the TiO2Surface

(2011) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical models incorporating electron correlation

(2010) John A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF

(2010) Petr Slavíček et al.   JOURNAL OF CHEMICAL PHYSICS

Symmetry breaking in the cyclic C3C2H radical

(2010) Benjamin Mintz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry breaking in spin-restricted, open-shell Hartree-Fock wave functions

(2009) Xiangzhu Li et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Do independent-particle-model broken-symmetry solutions contain more physics than the symmetry-adapted ones? The case of homonuclear diatomics

(2009) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer†

(2009) Sebastian Fernandez-Alberti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

(2009) Hongli Tao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods

(2008) Keith V. Lawler et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory in Transition-Metal Chemistry:  Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

(2008) Anastassia Sorkin et al.   Journal of Chemical Theory and Computation

Dynamical Simulation of Photoinduced Electron Transfer Reactions in Dye−Semiconductor Systems with Different Anchor Groups

(2008) Jingrui Li et al.   Journal of Physical Chemistry C

The Important Role of Tetrahedral Ti4+Sites in the Phase Transformation and Photocatalytic Activity of TiO2Nanocomposites

(2008) Gonghu Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†

(2007) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY B