Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics

The Journal of Chemical Physics ◽

10.1063/1.1323957 ◽

2000 ◽

Vol 113 (23) ◽

pp. 10744-10752 ◽

Author(s):

Davide Erbetta ◽

Davide Ricci ◽

Gianfranco Pacchioni

Keyword(s):

Point Defects ◽

Quantum Chemical ◽

Charged Point ◽

Chemical Description

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Quantum-chemical description of the prototropic tautomerism of pyrimidine bases

Chemistry of Heterocyclic Compounds ◽

10.1007/s10593-009-0331-6 ◽

2009 ◽

Vol 45 (6) ◽

pp. 680-684 ◽

Author(s):

J. A. Kereselidze ◽

Z. V. Pachulia ◽

T. Sh. Zarqua

Keyword(s):

Quantum Chemical ◽

Prototropic Tautomerism ◽

Pyrimidine Bases ◽

Chemical Description

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Quantum chemical description of formaldehyde (HCHO), acetaldehyde (CH3CHO) and propanal (CH3CH2CHO) pollutants adsorption behaviors onto the bowl-shaped B36 nanosheet

10.1007/s10450-017-9913-2 ◽

2017 ◽

Vol 23 (7-8) ◽

pp. 1041-1053 ◽

Author(s):

Zeynab Mohsenpour ◽

Ehsan Shakerzadeh ◽

Morteza Zare

Keyword(s):

Quantum Chemical ◽

Adsorption Behaviors ◽

Chemical Description

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Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalene/tetracyanoquinodimethane interfaces

The Journal of Chemical Physics ◽

10.1063/1.4763542 ◽

2012 ◽

Vol 137 (17) ◽

pp. 174708 ◽

Author(s):

T. Van Regemorter ◽

M. Guillaume ◽

A. Fuchs ◽

C. Lennartz ◽

V. Geskin ◽

...

Keyword(s):

Quantum Chemical ◽

Methodological Aspects ◽

Chemical Description

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Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

The Journal of Chemical Physics ◽

10.1063/1.3492379 ◽

2010 ◽

Vol 133 (11) ◽

pp. 114111 ◽

Author(s):

N. D. M. Hine ◽

P. D. Haynes ◽

A. A. Mostofi ◽

M. C. Payne

Keyword(s):

Point Defects ◽

Density Functional ◽

Matrix Algebra ◽

Sparse Matrix ◽

Linear Scaling ◽

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Quantum—chemical description of the oxidation of alkylaromatic molecules on vanadium oxide catalysts

New Developments in Selective Oxidation II, Proceedings of the Second World Congress and Fourth European Workshop Meeting - Studies in Surface Science and Catalysis ◽

10.1016/s0167-2991(08)63470-9 ◽

1994 ◽

pp. 739-748 ◽

Author(s):

J. Haber ◽

R. Tokarz ◽

M. Witko

Keyword(s):

Vanadium Oxide ◽

Quantum Chemical ◽

Oxide Catalysts ◽

Chemical Description

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Comment on “Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors”

Physical Review Letters ◽

10.1103/physrevlett.120.039601 ◽

2018 ◽

Vol 120 (3) ◽

Author(s):

Hui-Xiong Deng ◽

Su-Huai Wei

Keyword(s):

Point Defects ◽

Defects In Semiconductors ◽

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A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure

Journal of Computational Chemistry ◽

10.1002/jcc.24206 ◽

2015 ◽

Vol 36 (30) ◽

pp. 2246-2259 ◽

Author(s):

Roberto Cammi

Keyword(s):

High Pressure ◽

Chemical Reactions ◽

Quantum Chemical ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Polarizable Continuum ◽

Chemical Description

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Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis

Doklady Physical Chemistry ◽

10.1134/s0012501617060045 ◽

2017 ◽

Vol 474 (2) ◽

pp. 89-92 ◽

Author(s):

S. D. Varfolomeev ◽

E. D. Kots ◽

M. G. Khrenova ◽

S. V. Lushchekina ◽

A. V. Nemukhin

Keyword(s):

Kinetic Study ◽

Quantum Chemical ◽

Enzyme Catalysis ◽

Supercomputer Technologies ◽

Chemical Description

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Aging-stabilization of ferroelectric domains and internal electric field due to short-range ordering of charged point defects: Phase field modeling

Applied Physics Letters ◽

10.1063/1.3371722 ◽

2010 ◽

Vol 96 (12) ◽

pp. 122903 ◽

Author(s):

Wei-Feng Rao ◽

Tian-Le Cheng ◽

Yu U. Wang

Keyword(s):

Electric Field ◽

Point Defects ◽

Phase Field ◽

Short Range ◽

Internal Electric Field ◽

Phase Field Modeling ◽

Field Modeling ◽

Short Range Ordering ◽

Ferroelectric Domains ◽

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Defect chemistry of Cu2−yO at elevated temperatures. Part II: Electrical conductivity, thermoelectric power and charged point defects

Solid State Ionics ◽

10.1016/0167-2738(95)00169-7 ◽

1995 ◽

Vol 81 (1-2) ◽

pp. 29-41 ◽

Author(s):

O Porat

Keyword(s):

Electrical Conductivity ◽

Thermoelectric Power ◽

Point Defects ◽

Elevated Temperatures ◽

Defect Chemistry ◽

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