Comment on “Proton transport in barium stannate: classical, semi-classical and quantum regimes” by G. Geneste, A. Ottochian, J. Hermet and G. Dezanneau, Phys. Chem. Chem. Phys., 2015,17, 19104

2017 ◽  
Vol 19 (31) ◽  
pp. 21185-21190
Author(s):  
Alexander L. Samgin ◽  
Alexander N. Ezin
Keyword(s):  
Density Functional Theory ◽  
Proton Transport ◽  
Density Functional ◽  
Small Polaron ◽  
Chem Phys ◽  
Functional Theory ◽  
Barium Stannate ◽  
Phys Chem Chem Phys

In a recent paper in this journal, proton transport in oxides was considered in terms of density functional theory and the non-adiabatic Flynn–Stoneham approach of small polaron type proposed much earlier for metals.

scholarly journals Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

2015 ◽  
Vol 17 (18) ◽  
pp. 12367-12367
Author(s):  
Tong Zhu ◽  
Xiao He ◽  
John Z. H. Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Calculation ◽  
Chem Phys ◽  
Implicit Solvation ◽  
Functional Theory ◽  
Nmr Chemical Shifts ◽  
Theory Calculation ◽  
Phys Chem Chem Phys

Correction for ‘Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation’ by Tong Zhu et al., Phys. Chem. Chem. Phys., 2012, 14, 7837–7845.

scholarly journals Comment on “Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3” by Y. Wang et al., Phys. Chem. Chem. Phys., 2014, 16, 1424–1429

2014 ◽  
Vol 16 (18) ◽  
pp. 8697-8698 ◽  
Author(s):  
J. Even ◽  
L. Pedesseau ◽  
C. Katan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Orthorhombic Phase ◽  
Chem Phys ◽  
Theory Analysis ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Photovoltaic Applications ◽  
Orthorhombic Perovskite ◽  
Phys Chem Chem Phys

Yun Wang et al. used density functional theory (DFT) to investigate the orthorhombic phase of CH3NH3PbI3, which has recently shown outstanding properties for photovoltaic applications.

Proton transport in barium stannate: classical, semi-classical and quantum regimes

2015 ◽  
Vol 17 (29) ◽  
pp. 19104-19118 ◽  
Author(s):  
Grégory Geneste ◽  
Alistar Ottochian ◽  
Jessica Hermet ◽  
Guilhem Dezanneau
Keyword(s):  
Density Functional Theory ◽  
Proton Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Barium Stannate

Density-functional theory calculations are performed to investigate proton transport in BaSnO3.

scholarly journals Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

2021 ◽  
Author(s):  
Junjie Yang ◽  
Zheng Pei ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Chem Phys ◽  
Time Dependent ◽  
Functional Theory ◽  
Phys Chem Chem Phys ◽  
Dependent Density

Correction for ‘Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations’ by Junjie Yang et al., Phys. Chem. Chem. Phys., 2020, 22, 26838–26851, DOI: 10.1039/d0cp04206d.

scholarly journals Correction: Zn2+ and Cd2+ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations

2017 ◽  
Vol 19 (27) ◽  
pp. 18100-18101
Author(s):  
Rebecca A. Coates ◽  
Georgia C. Boles ◽  
Christopher P. McNary ◽  
Giel Berden ◽  
Jos Oomens ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Phys Chem Chem Phys

Correction for ‘Zn2+ and Cd2+ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations’ by Rebecca A. Coates et al., Phys. Chem. Chem. Phys., 2016, 18, 22434–22445.

scholarly journals Correction: Density functional theory study of superoxide ions as impurities in alkali halides

2020 ◽  
Vol 22 (25) ◽  
pp. 14376-14376
Author(s):  
Alexander S. Tygesen ◽  
Nicolai R. Mathiesen ◽  
Jin Hyun Chang ◽  
Juan María García-Lastra
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkali Halides ◽  
Chem Phys ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Phys Chem Chem Phys

Correction for ‘Density functional theory study of superoxide ions as impurities in alkali halides’ by Alexander S. Tygesen et al., Phys. Chem. Chem. Phys., 2020, DOI: 10.1039/d0cp00719f.

Reply to ‘Comment on “Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag16”’ by P. V. Nhat, N. T. Si, L. V. Duong and M. T. Nguyen, Phys. Chem. Chem. Phys., 2021, 23, DOI: D1CP00646K

2021 ◽  
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Desmond MacLeod-Carey ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Original Work ◽  
Global Minimum ◽  
Density Functional Theory Calculations ◽  
Chem Phys ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Functional Theory ◽  
Phys Chem Chem Phys

The electronic and vibrational properties of the new most stable Ag15 cluster are investigated by density functional theory calculations (DFT) and compared with the results of the original work.

scholarly journals Correction: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory

2018 ◽  
Vol 20 (6) ◽  
pp. 4606-4606 ◽  
Author(s):  
Loïc M. Roch ◽  
Kim K. Baldridge
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Optimization Procedure ◽  
Chem Phys ◽  
Spin Component ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
New Family ◽  
Hybrid Density Functional ◽  
Phys Chem Chem Phys

Correction for ‘General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory’ by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191–26200.

scholarly journals Reply to the ‘Comment on “Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3”’ by J. Even et al., Phys. Chem. Chem. Phys., 2014, 10.1039/C3CP55006K

2014 ◽  
Vol 16 (18) ◽  
pp. 8699-8700 ◽  
Author(s):  
Yun Wang ◽  
Huijun Zhao
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Density Functional ◽  
Chem Phys ◽  
Theory Analysis ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Orthorhombic Perovskite ◽  
Phys Chem Chem Phys

Perovskite CH3NH3PbI3 materials were theoretically investigated using density functional theory (DFT) since they are an important component in novel perovskite-based solar cells.

scholarly journals Is There a Quadruple Fe-C Bond in FeC(CO)3?

Computation ◽  
2021 ◽  
Vol 9 (9) ◽  
pp. 95
Author(s):  
Tommaso Nottoli ◽  
Filippo Lipparini
Keyword(s):  
Density Functional Theory ◽  
Bond Length ◽  
Iron Atom ◽  
Ground State ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Hartree Fock ◽  
Quadruple Bond ◽  
Phys Chem Chem Phys

A recent computational paper (Kalita et al., Phys. Chem. Chem. Phys. 2020, 22, 24178–24180) reports the existence of a quadruple bond between a carbon and an iron atom in the FeC(CO)3 molecule. In this communication, we perform several computations on the same system, using both density functional theory and post-Hartree–Fock methods and find that the results, and in particular the Fe-C bond length and stretching frequency depend strongly on the method used. We ascribe this behavior to a strong multireference character of the FeC(CO)3 ground state, which explains the non-conclusive results obtained with single-reference methods. We therefore conclude that, while the existence of a Fe-C quadruple bond is not disproved, further investigation is required before a conclusion can be drawn.

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