Coupled cluster calculations on TiO2 nanoclusters

Tree Growth—Hybrid Genetic Algorithm for Predicting the Structure of Small (TiO2)n, n = 2–13, Nanoclusters

(2013) Mingyang Chen et al.   Journal of Chemical Theory and Computation

Vibronic coupling effects on the structure and spectroscopy of neutral and charged TiO2 clusters

(2012) Daniel J. Taylor et al.   CHEMICAL PHYSICS

Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

(2012) Ke R. Yang et al.   Journal of Chemical Theory and Computation

Structure Selection Based on High Vertical Electron Affinity forTiO2Clusters

(2012) Noa Marom et al.   PHYSICAL REVIEW LETTERS

Structure, electronic, and optical properties of TiO2 atomic clusters: An ab initio study

(2011) Letizia Chiodo et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10)

(2011) Olga A. Syzgantseva et al.   Journal of Physical Chemistry C

A theoretical search for stable bent and linear structures of low-lying electronic states of the titanium dioxide (TiO2) molecule

(2011) Chih-Kai Lin et al.   RSC Advances

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Calculations of the low-lying excited states of the TiO2molecule

(2010) Daniel J. Taylor et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic and Optical Properties of Doped and Undoped (TiO2)n Nanoparticles

(2010) S. A. Shevlin et al.   Journal of Physical Chemistry C

Visible spectrum of titanium dioxide

(2010) Xiujuan Zhuang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assignment of photoelectron spectra of (TiO2)n with n=1–3

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

Characterization of the X̃ 1A1 and Ã 1B2 electronic states of titanium dioxide, TiO2

(2009) Hailing Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic absorption spectrum of titanium dioxide in neon matrices

(2008) I. Garkusha et al.   CHEMICAL PHYSICS

Noniterative corrections to equation-of-motion coupled-cluster excited state energies based on the reduced method of moments of coupled cluster equations

(2008) Karol Kowalski et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Molecular Structures and Energetics of the (TiO2)n(n= 1−4) Clusters and Their Anions

(2008) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactivity of (TiO2)N Clusters (N = 1−10): Probing Gas-Phase Acidity and Basicity Properties

(2008) Mònica Calatayud et al.   Journal of Physical Chemistry C