Highlights in Theoretical Chemistry - Isaiah Shavitt
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Published By Springer Berlin Heidelberg

9783662481479, 9783662481486

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Spin – orbit DFT with analytic gradients and applications to heavy element compounds

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_9 ◽

2014 ◽

pp. 101-107

Author(s):

Zhiyong Zhang

Keyword(s):

Heavy Element ◽

Spin Orbit

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Massively parallel spin–orbit configuration interaction

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_8 ◽

2014 ◽

pp. 91-99

Author(s):

Jeffrey L. Tilson ◽

Walter C. Ermler

Keyword(s):

Configuration Interaction ◽

Massively Parallel ◽

Spin Orbit

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Wave function analysis with Shavitt graph density in the graphically contracted function method

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_2 ◽

2014 ◽

pp. 9-20

Author(s):

Gergely Gidofalvi ◽

Scott R. Brozell ◽

Ron Shepard

Keyword(s):

Wave Function ◽

Function Method ◽

Function Analysis ◽

Wave Function Analysis ◽

Graph Density

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Aspects of size extensivity in unitary group adapted multireference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_3 ◽

2014 ◽

pp. 21-43

Author(s):

Rahul Maitra ◽

Debalina Sinha ◽

Sangita Sen ◽

Debashis Mukherjee

Keyword(s):

Unitary Group ◽

Coupled Cluster ◽

Density Matrices ◽

Reduced Density Matrices ◽

Size Extensivity ◽

Reduced Density

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Construction of complex STO-NG basis sets by the method of least squares and their applications

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_12 ◽

2014 ◽

pp. 129-140

Author(s):

Rei Matsuzaki ◽

Shigeko Asai ◽

C. William McCurdy ◽

Satoshi Yabushita

Keyword(s):

Least Squares ◽

Basis Sets ◽

Method Of Least Squares

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Mechanisms of f–f hypersensitive transition intensities of lanthanide trihalide molecules: a spin–orbit configuration interaction study

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_20 ◽

2014 ◽

pp. 219-233 ◽

Cited By ~ 1

Author(s):

Miho Hatanaka ◽

Satoshi Yabushita

Keyword(s):

Configuration Interaction ◽

Spin Orbit ◽

Interaction Study ◽

Hypersensitive Transition

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Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_14 ◽

2014 ◽

pp. 153-165 ◽

Cited By ~ 1

Author(s):

Ajith Perera ◽

Robert W. Molt ◽

Victor F. Lotrich ◽

Rodney J. Bartlett

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Anchoring the potential energy surface for the $$\mathrm{Br} + \mathrm{H_{2}O}\;\rightarrow \; \mathrm{HBr} + \mathrm{OH}$$ reaction

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_16 ◽

2014 ◽

pp. 177-185

Author(s):

Meiling Zhang ◽

Yanjun Hao ◽

Yundong Guo ◽

Yaoming Xie ◽

Henry F. Schaefer

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface

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A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_19 ◽

2014 ◽

pp. 209-217 ◽

Cited By ~ 1

Author(s):

Shawn Horn ◽

Felix Plasser ◽

Thomas Müller ◽

Florian Libisch ◽

Joachim Burgdörfer ◽

...

Keyword(s):

Graphene Nanoribbons ◽

Triplet States ◽

Two Dimensional ◽

Singlet And Triplet States

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Biconfluent Heun equation in quantum chemistry: Harmonium and related systems

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_11 ◽

2014 ◽

pp. 117-127

Author(s):

Jacek Karwowski ◽

Henryk A. Witek

Keyword(s):

Quantum Chemistry ◽

Heun Equation ◽

Biconfluent Heun Equation

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Highlights in Theoretical Chemistry - Isaiah ShavittLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Berlin Heidelberg

Spin – orbit DFT with analytic gradients and applications to heavy element compounds

Massively parallel spin–orbit configuration interaction

Wave function analysis with Shavitt graph density in the graphically contracted function method

Aspects of size extensivity in unitary group adapted multireference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices

Construction of complex STO-NG basis sets by the method of least squares and their applications

Mechanisms of f–f hypersensitive transition intensities of lanthanide trihalide molecules: a spin–orbit configuration interaction study

Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods

Anchoring the potential energy surface for the $$\mathrm{Br} + \mathrm{H_{2}O}\;\rightarrow \; \mathrm{HBr} + \mathrm{OH}$$ reaction

A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory

Biconfluent Heun equation in quantum chemistry: Harmonium and related systems

Highlights in Theoretical Chemistry - Isaiah Shavitt
Latest Publications