Periodic DFT study of water adsorption on m-WO3(001), m-WO3(100), h-WO3(001) and h-WO3(100). Role of hydroxyl groups on the stability of polar hexagonal surfaces

DFT study on the reaction mechanisms behind the catalytic oxidation of benzyl alcohol into benzaldehyde by O2 over anatase TiO2 surfaces with hydroxyl groups: Role of visible-light irradiation

Applied Catalysis B Environmental ◽

10.1016/j.apcatb.2015.01.035 ◽

2015 ◽

Vol 170-171 ◽

pp. 135-143 ◽

Cited By ~ 35

Author(s):

Hisayoshi Kobayashi ◽

Shinya Higashimoto

Keyword(s):

Visible Light ◽

Benzyl Alcohol ◽

Catalytic Oxidation ◽

Visible Light Irradiation ◽

Reaction Mechanisms ◽

Anatase Tio2 ◽

Light Irradiation ◽

Dft Study ◽

Hydroxyl Groups

Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b05442 ◽

2017 ◽

Vol 121 (36) ◽

pp. 19786-19795 ◽

Cited By ~ 11

Author(s):

Carlos Jimenez-Orozco ◽

Elizabeth Florez ◽

Andres Moreno ◽

Ping Liu ◽

José A. Rodriguez

Keyword(s):

Dft Study ◽

Ethylene Adsorption ◽

Hydrogenation Reactions ◽

Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells

Journal of Molecular Modeling ◽

10.1007/s00894-014-2325-2 ◽

2014 ◽

Vol 20 (7) ◽

Cited By ~ 6

Author(s):

Ernesto López-Chávez ◽

Yésica A. Peña-Castañeda ◽

L. César de la Portilla-Maldonado ◽

Javier Guzmán-Pantoja ◽

José Manuel Martínez-Magadán ◽

...

Keyword(s):

Fuel Cells ◽

Ion Exchange ◽

Dft Study ◽

Ion Exchange Membranes ◽

Role of the Si–Si bond stability in the first stages of Ti diffusion on a Si(111) 2×1 surface. A periodic DFT study

Applied Surface Science ◽

10.1016/j.apsusc.2013.02.068 ◽

2013 ◽

Vol 273 ◽

pp. 496-501 ◽

Cited By ~ 2

Author(s):

Rafael Añez ◽

Anibal Sierraalta ◽

Miguel A. San-Miguel ◽

Javier Fdez. Sanz

Keyword(s):

Dft Study ◽

Bond Stability ◽

Role of pH in the stability of cytosine-cytosine mismatch and canonical AT and GC base pairs mediated with silver ion: a DFT study

Structural Chemistry ◽

10.1007/s11224-021-01814-x ◽

2021 ◽

Author(s):

Surjit Bhai ◽

Bishwajit Ganguly

Keyword(s):

Silver Ion ◽

Dft Study ◽

Base Pairs ◽

Role of Hydroxyl Groups on the Stability and Catalytic Activity of Au Clusters on a Rutile Surface

The Journal of Physical Chemistry Letters ◽

10.1021/jz2013177 ◽

2011 ◽

Vol 2 (22) ◽

pp. 2918-2924 ◽

Cited By ~ 31

Author(s):

P. Ganesh ◽

P. R. C. Kent ◽

Gabriel M. Veith

Keyword(s):

Catalytic Activity ◽

Hydroxyl Groups ◽

Au Clusters ◽

Role of the backbone of nucleic acids in the stability of Hg2+-mediated canonical base pairs and thymine–thymine mispair: a DFT study

RSC Advances ◽

10.1039/d0ra07526d ◽

2020 ◽

Vol 10 (67) ◽

pp. 40969-40982

Author(s):

Surjit Bhai ◽

Bishwajit Ganguly

Keyword(s):

Nucleic Acids ◽

Dft Study ◽

Base Pairs ◽

Canonical Base ◽

Hg2+-mediated PNA–PNA mispair duplex (PTTTTP) is more energetically favoured compared to DNA–DNA mispair duplex (DTTTTD).

A Periodic DFT Study of Glucose to Fructose Isomerization on Tungstite (WO3·H2O): Influence of Group IV–VI Dopants and Cooperativity with Hydroxyl Groups

ACS Catalysis ◽

10.1021/acscatal.6b00869 ◽

2016 ◽

Vol 6 (7) ◽

pp. 4162-4169 ◽

Cited By ~ 27

Author(s):

Guanna Li ◽

Evgeny A. Pidko ◽

Emiel J. M. Hensen

Keyword(s):

Group Iv ◽

Dft Study ◽

Hydroxyl Groups ◽

The Role of Surfactants in the Stability of NiO Nanofluids: An Experimental and DFT Study

ChemPhysChem ◽

10.1002/cphc.201601161 ◽

2017 ◽

Vol 18 (4) ◽

pp. 346-356 ◽

Cited By ~ 6

Author(s):

Antonio Sánchez-Coronilla ◽

Javier Navas ◽

Teresa Aguilar ◽

Elisa I. Martín ◽

Juan Jesús Gallardo ◽

...

Keyword(s):

Dft Study ◽

Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study

International Journal of Quantum Chemistry ◽

10.1002/qua.26108 ◽

2019 ◽

Vol 120 (5) ◽

Author(s):

Katherine Paredes‐Gil ◽

Dayán Páez‐Hernández ◽

Ramiro Arratia‐Pérez ◽

Fernando Mendizábal

Keyword(s):

Solar Cells ◽

Organic Dyes ◽

Dye Sensitized Solar Cells ◽

Dft Study ◽

Dye Sensitized ◽

Acceptor Group ◽

Td Dft ◽

Sensitized Solar Cells ◽