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Axel D. Becke

Known as: Axel Becke, Becke 
Axel Dieter Becke (born June 10, 1953) is a physical chemist and Professor of Chemistry at Dalhousie University, Canada. He is a leading researcher… 
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Related topics

Related topics

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Density functional theory

Papers overview

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2015
2015
Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional
Equilibrium Born-Oppenheimer molecular dynamics simulations have been performed in the canonical ensemble to investigate the… 
2014
2014
Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C3N4)
The linear and nonlinear optical susceptibilities of AA and AB stacking of the carbon nitride polymorph were calculated using the… 
2009
2009
A parallel study of Ni@Si12 and Cu@Si12 nanoclusters
The Ni@Si12 and Cu@Si12 clusters are studied in parallel within the framework of the density functional theory using the hybrid… 
Highly Cited
2002
Highly Cited
2002
Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory
Multi-reference effects can be covered by density functional theory (DFT) either implicitly via the exchange-correlation… 
2001
2001
Substituent effects on the Bergman cyclization of (Z)‐1,5‐hexadiyne‐3‐enes: a systematic computational study
The effects of several substituents (BH2, BF2, AlH2, CH3, C6H5, CN, COCH3, CF3, SiH3, NH2, NH3+, NO2, PH2, OH, OH2… 
Highly Cited
2001
Highly Cited
2001
Quantum chemical B3LYP/cc-pvqz computation of ground-state structures and properties of small molecules with atoms of Z ≤ 18 (hydrogen to argon)(IUPAC Technical Report)
Abstract Since density functional theory (DFT) achieved a remarkable break-through in computational chemistry, the important… 
1999
1999
Formation Process of Empty and Metal-Containing Fullerenes—Molecular Dynamics and FT-ICR Studies
Abstract The formation mechanism of empty and metal-containing fullerene was studied through MD (molecular dynamics) simulations… 
1999
1999
Coordination of Ti cation embedded in argon clusters
1997
1997
Disintegration of finite carbon chains in electric fields
1983
1983
Religious Vocation as a Latent Identity for School Principals
This paper is concerned with studying schools as organisations . The effects of religious vocation as a latent identity of school… 
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