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Ab initio quantum chemistry methods

Known as: Ab Initio Methods, Ab initio calculation, De Novo Methods 
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum… 
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Related topics

Related topics

50 relations
ACES (computational chemistry)Anna KrylovBasis set (chemistry)BigDFT

Broader (1)

Computational chemistry

Papers overview

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Highly Cited
2011
Highly Cited
2011
Electronic structure and transport anisotropy of Bi2Te3and Sb2Te3
On the basis of detailed ab initio studies the influence of strain on the anisotropy of the transport distribution of the… 
Highly Cited
2006
Highly Cited
2006
Stress-Induced Martensitic Phase Transformation in Intermetallic Nickel Aluminum Nanowires
Atomistic simulations are utilized to demonstrate a stress-induced martensitic phase transformation in intermetallic nickel… 
Highly Cited
2003
Highly Cited
2003
Six low-strain zinc-blende half metals: An ab initio investigation
these findings, we further propose substrates on which the growth may be accomplished with minimum strain. Our findings are… 
Highly Cited
2000
Highly Cited
2000
Role of the localized states in field emission of carbon nanotubes
We have performedab initio pseudopotential electronic structure calculations for various edge geometries of the (n,n) single-wall… 
Highly Cited
1999
Highly Cited
1999
SINGLET-TRIPLET SPLITTINGS IN CX2 (X = F, CL, BR, I) DIHALOCARBENES VIA NEGATIVE ION PHOTOELECTRON SPECTROSCOPY
The 364 nm negative ion photoelectron spectra of CF2-, CCl2-, CBr2-, and CI2- exhibit transitions to two different electronic… 
Highly Cited
1998
Highly Cited
1998
A Simple Method for Incorporating Madelung Field Effects into ab Initio Embedded Cluster Calculations of Crystals and Macromolecules
A new methodology is proposed for accurate and effective incorporation of the matrix elements of the Madelungpotential into ab… 
Highly Cited
1995
Highly Cited
1995
Is carbon nitride harder than diamond? No, but its girth increases when stretched (negative Poisson ratio)
Highly Cited
1993
Highly Cited
1993
A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies
Highly Cited
1993
Highly Cited
1993
Acceptor doping in ZnSe versus ZnTe
It is a long‐standing puzzle that ZnSe is difficult to dope p type, while ZnTe—which is very similar to ZnSe—is very easily doped… 
Highly Cited
1992
Highly Cited
1992
Ab initio studies of the water dimer using large basis sets: The structure and thermodynamic energies
Ab initio calculations with various large basis sets have been performed on the water dimer in order to study the structure… 
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