(Q51613508)

8 April 2018

title

On the applicability of fragmentation methods to conjugated pi systems within density functional framework. (English)

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8 April 2018

author name string

Sachin D Yeole

series ordinal

1

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8 April 2018

Shridhar R Gadre

series ordinal

2

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8 April 2018

language of work or name

English

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publication date

1 March 2010

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8 April 2018

Journal of Chemical Physics

published in

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8 April 2018

volume

132

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8 April 2018

issue

9

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8 April 2018

page(s)

094102

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8 April 2018

Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach.

cites work

1 reference

Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies

21 January 2018

1 reference

Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

21 January 2018

1 reference

Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach

21 January 2018

1 reference

A Combined QM/MM Poisson-Boltzmann Approach.

21 January 2018

1 reference

Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.

21 January 2018

1 reference

Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state

21 January 2018

1 reference

Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.

21 January 2018

1 reference

Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules.

21 January 2018

1 reference

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory

21 January 2018

1 reference

Time-dependent density functional theory based upon the fragment molecular orbital method.

21 January 2018

1 reference

A new algorithm for molecular fragmentation in quantum chemical calculations.

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

General atomic and molecular electronic structure system

21 January 2018

1 reference

Enabling ab initio Hessian and frequency calculations of large molecules.

21 January 2018

1 reference

Structure, reactivity and aromaticity of acenes and their BN analogues: a density functional and electrostatic investigation

21 January 2018

1 reference

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

21 January 2018

1 reference

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3324702

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8 April 2018

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8 April 2018