Computational study on interactions between CO2 and (TiO2)n clusters at specific sites

Theoretical insights into the surface structure of In 2 O 3 (1 1 0) surface and its effect on methanol synthesis from CO 2 hydrogenation

(2018) Maobin Dou et al.   Computational and Theoretical Chemistry

Density functional theory investigation of the interactions between the buckled stanene nanosheet and XO 2 gases (X = N, S, C)

(2018) Amirali Abbasi et al.   Computational and Theoretical Chemistry

Ab initio investigation of structure, stability, thermal behavior and infrared spectra of (BN)4 cluster

(2018) Ying-Qin Zhao et al.   Computational and Theoretical Chemistry

Quantum-mechanical process of carbonate complex formation and large-scale anisotropy in the adsorption energy of CO2 on anatase TiO2 (001) surface

(2018) Shashi B. Mishra et al.   PHYSICAL REVIEW MATERIALS

Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations

(2017) Enrico Berardo et al.   Journal of Chemical Theory and Computation

Modeling the formation of TiO2 ultra-small nanoparticles

(2017) Mingyang Chen et al.   Nanoscale

CO2 activation on Cu-based Zr-decorated nanoparticles

(2017) Natalie Austin et al.   Catalysis Science & Technology

DFT study of NO adsorption on pristine graphene

(2017) Hongwei Gao et al.   RSC Advances

A DFT study of the acid–base properties of anatase TiO 2 and tetragonal ZrO 2 by adsorption of CO and CO 2 probe molecules

(2016) Hsin-Yi Tiffany Chen et al.   SURFACE SCIENCE

Theoretical Study on the Mechanism of Photoreduction of CO2 to CH4 on the Anatase TiO2(101) Surface

(2016) Yongfei Ji et al.   ACS Catalysis

Heterogeneous catalytic conversion of CO2: a comprehensive theoretical review

(2015) Yawei Li et al.   Nanoscale

Observational determination of surface radiative forcing by CO2 from 2000 to 2010

(2015) D. R. Feldman et al.   NATURE

Informatics guided discovery of surface structure-chemistry relationships in catalytic nanoparticles

(2014) Antonis N. Andriotis et al.   JOURNAL OF CHEMICAL PHYSICS

CO2 Capture by TiO2 Anatase Surfaces: A Combined DFT and FTIR Study

(2014) Lorenzo Mino et al.   Journal of Physical Chemistry C

CO2 Adsorption on Anatase TiO2 (101) Surfaces in the Presence of Subnanometer Ag/Pt Clusters: Implications for CO2 Photoreduction

(2014) Chi-Ta Yang et al.   Journal of Physical Chemistry C

Photocatalytic Reduction of CO2on TiO2and Other Semiconductors

(2013) Severin N. Habisreutinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Density Functional Theory Assessment of Molecular Structures and Energies of Neutral and Anionic Aln (n = 2–10) Clusters

(2013) Selvarengan Paranthaman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational screening of dopants for photocatalytic two-electron reduction of CO2 on anatase (101) surfaces

(2012) Haiying He et al.   Energy & Environmental Science

Size dependent catalytic effect of TiO2 clusters in water dissociation

(2012) Hongbo Du et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Opportunities and challenges for a sustainable energy future

(2012) Steven Chu et al.   NATURE

Recent advances in catalytic hydrogenation of carbon dioxide

(2011) Wei Wang et al.   CHEMICAL SOCIETY REVIEWS

Theoretical investigation of adsorption and dissociation of H 2 on (ZrO 2 ) n ( n =1–6) clusters

(2011) Rui Jin et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

CO2 adsorption on TiO2(110) rutile: Insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments

(2011) Dan C. Sorescu et al.   JOURNAL OF CHEMICAL PHYSICS

Stability analysis and structural rules of titanium dioxide clusters (TiO2)n with n=1–9

(2011) Weiwei Zhang et al.   MATERIALS CHEMISTRY AND PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

CO2 Activation and Total Reduction on Titanium(0001) Surface

(2010) S. F. Li et al.   Journal of Physical Chemistry C

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

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

A Theoretical Study of CO2 Anions on Anatase (101) Surface

(2010) Haiying He et al.   Journal of Physical Chemistry C

Adsorption Sites and Binding Nature of CO2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study

(2010) Hui Wu et al.   Journal of Physical Chemistry Letters

Long-range van der Waals attraction and alkali-metal lattice constants

(2010) Jianmin Tao et al.   PHYSICAL REVIEW B

Quantum Mechanical Modeling of CO2Interactions with Irradiated Stoichiometric and Oxygen-Deficient Anatase TiO2Surfaces: Implications for the Photocatalytic Reduction of CO2

(2009) Venkata Pradeep Indrakanti et al.   ENERGY & FUELS

A New Family of Heterofullerenes: Stoichiometric TiO2 Nanoclusters

(2009) Dongju Zhang et al.   Journal of Physical Chemistry C

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis et al.   PHYSICAL REVIEW B

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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