The color center singlet state of oxygen vacancies in TiO2.
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A. Alavi | A. Michaelides | W. Fang | Ji Chen | D. Usvyat | N. Bogdanov
[1] George H. Booth,et al. NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods. , 2020, The Journal of chemical physics.
[2] E. Wang,et al. Probing Nonequilibrium Dynamics of Photoexcited Polarons on a Metal-Oxide Surface with Atomic Precision. , 2020, Physical review letters.
[3] H. Oberhofer,et al. Towards a transferable design of solid-state embedding models on the example of a rutile TiO2 (110) surface. , 2019, The Journal of chemical physics.
[4] A. Alavi,et al. Small polarons and the Janus nature of TiO2 (110) , 2019, Physical Review B.
[5] F. Neese,et al. Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory , 2019, Inorganic chemistry.
[6] M. Rohlfing,et al. Origin of the deep band-gap state in TiO2 (110): ddσ bonds between Ti-Ti pairs , 2018, Physical Review B.
[7] A. Michaelides,et al. Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110). , 2018, The journal of physical chemistry letters.
[8] U. Diebold,et al. Interplay between Adsorbates and Polarons: CO on Rutile TiO_{2}(110). , 2018, Physical review letters.
[9] G. Kresse,et al. Polaron-Driven Surface Reconstructions , 2017 .
[10] George H. Booth,et al. A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface , 2017, The Journal of chemical physics.
[11] A. Michaelides,et al. Structure of a model TiO2 photocatalytic interface. , 2016, Nature materials.
[12] J. van den Brink,et al. Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods , 2016, Journal of physics. Condensed matter : an Institute of Physics journal.
[13] Frank Neese,et al. Surface Adsorption Energetics Studied with "Gold Standard" Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110). , 2016, The journal of physical chemistry letters.
[14] Annabella Selloni,et al. Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces. , 2016, Nature materials.
[15] G. Thornton,et al. Engineering Polarons at a Metal Oxide Surface. , 2016, Physical review letters.
[16] A. Alavi,et al. Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces. , 2015, The Journal of chemical physics.
[17] J. VandeVondele,et al. The nature of excess electrons in anatase and rutile from hybrid DFT and RPA. , 2014, Physical chemistry chemical physics : PCCP.
[18] Florian Libisch,et al. Embedded correlated wavefunction schemes: theory and applications. , 2014, Accounts of chemical research.
[19] A. Manivannan,et al. Triplet ground state of the neutral oxygen-vacancy donor in rutileTiO2 , 2014 .
[20] Alexey A. Sokol,et al. ChemShell—a modular software package for QM/MM simulations , 2014 .
[21] S. Louie,et al. First-principles DFT plus GW study of oxygen vacancies in rutile TiO2 , 2014, 1407.5706.
[22] Georg Kresse,et al. Direct view at excess electrons in TiO2 rutile and anatase. , 2014, Physical review letters.
[23] Ali Alavi,et al. Linear-scaling and parallelisable algorithms for stochastic quantum chemistry , 2013, 1305.6981.
[24] G. Thornton,et al. Structure of clean and adsorbate-covered single-crystal rutile TiO2 surfaces. , 2013, Chemical reviews.
[25] A. Kuwabara,et al. Defect Chemistry of Rutile TiO2 from First Principles Calculations , 2013 .
[26] N. Giles,et al. Intrinsic small polarons in rutile TiO 2 , 2013 .
[27] G. Kresse,et al. Dual behavior of excess electrons in rutile TiO2 , 2012, 1212.5949.
[28] Ali Alavi,et al. Towards an exact description of electronic wavefunctions in real solids , 2012, Nature.
[29] T. Frauenheim,et al. Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2 , 2012 .
[30] J. Robertson,et al. Calculation of point defects in rutile TiO 2 by the screened-exchange hybrid functional , 2012, 1207.2579.
[31] Martin Schütz,et al. Molpro: a general‐purpose quantum chemistry program package , 2012 .
[32] D. Panayotov,et al. Infrared Spectroscopic Studies of Conduction Band and Trapped Electrons in UV-Photoexcited, H-Atom n-Doped, and Thermally Reduced TiO2 , 2012 .
[33] M. A. Henderson. A surface science perspective on TiO2 photocatalysis , 2011 .
[34] B. Hammer,et al. DFT+U study of defects in bulk rutile TiO(2). , 2010, The Journal of chemical physics.
[35] Georg Kresse,et al. Hybrid functional studies of the oxygen vacancy in TiO 2 , 2010 .
[36] Ali Alavi,et al. Communications: Survival of the fittest: accelerating convergence in full configuration-interaction quantum Monte Carlo. , 2010, The Journal of chemical physics.
[37] G. Thornton,et al. Oxygen vacancy origin of the surface band-gap state of TiO2(110). , 2010, Physical review letters.
[38] Benjamin J. Morgan,et al. Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations , 2010 .
[39] G. M. Ribeiro,et al. Identification of two light-induced charge states of the oxygen vacancy in single-crystalline rutileTiO2 , 2009 .
[40] G. Pacchioni,et al. Reduced and n-Type Doped TiO2: Nature of Ti3+ Species , 2009 .
[41] Ali Alavi,et al. Fermion Monte Carlo without fixed nodes: a game of life, death, and annihilation in Slater determinant space. , 2009, The Journal of chemical physics.
[42] A. Manivannan,et al. Photoinduced electron paramagnetic resonance study of electron traps in TiO2 crystals: Oxygen vacancies and Ti3+ ions , 2009 .
[43] A. Fujishima,et al. TiO2 photocatalysis and related surface phenomena , 2008 .
[44] G. Mattioli,et al. Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase TiO 2 , 2008 .
[45] G. Watson,et al. A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface , 2007 .
[46] N. A. Deskins,et al. Electron transport via polaron hopping in bulk TiO2 : A density functional theory characterization , 2007 .
[47] Annabella Selloni,et al. Electronic structure of defect states in hydroxylated and reduced rutile TiO2(110) surfaces. , 2006, Physical review letters.
[48] John T Yates,et al. Surface science studies of the photoactivation of TiO2--new photochemical processes. , 2006, Chemical reviews.
[49] S. Yoon,et al. Oxygen-defect-induced magnetism to 880 K in semiconducting anatase TiO2−δ films , 2006 .
[50] J. Sakai,et al. Room-temperature ferromagnetism observed in undoped semiconducting and insulating oxide thin films , 2006 .
[51] Kirk A Peterson,et al. Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn. , 2005, The Journal of chemical physics.
[52] J. Coey,et al. Thin films: Unexpected magnetism in a dielectric oxide , 2004, Nature.
[53] J. Nørskov,et al. Oxygen vacancies as active sites for water dissociation on rutile TiO(2)(110). , 2001, Physical review letters.
[54] R. Dovesi,et al. A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations , 2001 .
[55] V. Barone,et al. Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .
[56] K. Burke,et al. Rationale for mixing exact exchange with density functional approximations , 1996 .
[57] M. Frisch,et al. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals , 1995 .
[58] Hans-Joachim Werner,et al. Coupled cluster theory for high spin, open shell reference wave functions , 1993 .
[59] Jürgen Gauss,et al. Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients , 1993 .
[60] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[61] C. Peden,et al. Insights into Photoexcited Electron Scavenging Processes on TiO2 Obtained from Studies of the Reaction of O2 with OH Groups Adsorbed at Electronic Defects on TiO2 (110) , 2003 .
[62] Ulrike Diebold,et al. The surface science of titanium dioxide , 2003 .
[63] H. Stoll,et al. Energy-Adjusted Pseudopotentials for Transition-Metal Elements , 1986 .