Enhancement of molecular polarizabilities by the push-pull mechanism; a DFT study of substituted benzene, furan, thiophene and related molecules

Authors: Hinchliffe Alan, Mkadmh Ahmed, Nikolaidi Beatrice, Soscún Humberto, Abu-Awwad Fakhr

Source: Open Chemistry, Vol 4, Iss 4, Pp 743-759 (2006)

Subject Terms: density functional theory (dft), molecular dipole, dipole polarizability, qsar, group polarizability, group additivity, benzene, furan, thiophene, susbtituents, push-pull mechanism, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2391-5420

Access URL: https://doaj.org/article/0759b22eb40c411f9f6a7cf7a40f7128

Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene

Authors: Hinchliffe Alan, Nikolaidi Beatrice, Soscún Machado Humberto

Source: Open Chemistry, Vol 3, Iss 2, Pp 361-369 (2005)

Subject Terms: ab initio, am1, dipole polarizability, qsar, benzene, naphthalene, anthracene, polyacene, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2391-5420

Access URL: https://doaj.org/article/01de6d9b720349ef8761beb2f7d9a479

Atom additive model based on dipole field tensor to compute static average molecular dipole polarizabilities

Authors: Mkadmh, Ahmed M., Hinchliffe, Alan, Abu-Awwad, Fakhr M.

Source: In Journal of Molecular Structure: THEOCHEM 2009 901(1):9-17

Density functional studies on trialkyl phosphorus selenide dibromide complexes R3PSeBr2 ( R = H, Me, Et, N( CH3) 2, N( C2H5) 2, Ph, and C6H11)

Authors: Mkadmh, Ahmed Mohammed, Hinchliffe, Alan, Abu Awwad, Fakhr M.

Source: In Journal of Molecular Structure: THEOCHEM 2008 848(1):87-93

An ab initio and DFT study of the interaction between ethanethiol and zeolites

Authors: Soscún, Humberto, Castellano, Olga, Hernandez, Javier, Arrieta, Federico, Bermúdez, Yaneth, Hinchliffe, Alan, Brussin, Marcos Rosa, Sanchez, Morella, Sierraalta, Anibal, Ruette, Fernando

Source: In Journal of Molecular Catalysis. A, Chemical 2007 278(1):165-172

Density functional studies on the reagents Me 3AsX 2 (where X = F, Cl, Br and I) in the gas phase and in solution

Authors: Godfrey, Stephen M., Hinchliffe, Alan

Source: In Journal of Molecular Structure: THEOCHEM 2006 774(1):89-94

Density functional studies on the reagents Me 3PX 2 (where X=F, Cl, Br and I) in the gas phase and in solution

Authors: Godfrey, Stephen M., Hinchliffe, Alan

Source: In Journal of Molecular Structure: THEOCHEM 2006 761(1):1-5

Ab initio determination of molecular properties

Authors: Hinchliffe, Alan

Responsibility: Alan Hinchliffe

Computational quantum chemistry

Authors: Hinchliffe, Alan

Modelling molecular structures

Authors: Hinchliffe, Alan

Ab initio studies on the reagent Ph 3PCl 2

Authors: Godfrey, Stephen M., Hinchliffe, Alan ^*, Mkadmh, Ahmed

Source: In Journal of Molecular Structure: THEOCHEM 2005 719(1):85-88

Theoretical study of the linear and nonlinear optical properties of polyacene-thiolate and polyphenylene-thiolate anions

Authors: Castellano, Olga ^*, Giffard, Michel, Chrysos, Michael, Sylla, Mamadou, Nguyen-Phu, Xuan, Hinchliffe, Alan, Soscun, Humberto

Source: In Journal of Molecular Structure: THEOCHEM 2005 716(1):1-9

Ab initio studies of the dipole moment and polarizability of azulene in its ground and excited singlet states

Authors: Hinchliffe, Alan, Soscún, Humberto J

Source: In Chemical Physics Letters 2005 412(4):365-368

Molecular modelling for beginners

Authors: Hinchliffe, Alan

Access URL: http://hdl.handle.net/2027/uc1.31822036377554

Availability: http://hdl.handle.net/2027/mdp.39015079286376

Chemical modeling : from atoms to liquids

Authors: Hinchliffe, Alan.

Access URL: http://hdl.handle.net/2027/mdp.39015047854297

Availability: http://hdl.handle.net/2027/mdp.49015002574805

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Ab initio SCF incremental triplet polarizabilities of alkali-metal halide clusters.

Authors: Perez, Juan J., Aleman, Carlos, Hinchliffe, Alan

Source: Journal of Physical Chemistry; November 28 1991, Vol. 95, p9791-9794, 4p

Density functional studies of molecular polarizabilities.: Part 8. Acenaphthene and acenaphthylene

Authors: Hinchliffe, Alan ^{a, *}, Soscún Machado, Humberto J. ^b

Source: In Chemical Physics Letters 2000 321(1):151-155

Structural and dipole (hyper)polarizabilities of the ground and excited singlet states of urea and thiourea: A gas phase CIS(D) theoretical study.

Authors: Soscun, H.^1,2, Ruette, F.³, Sierralta, A.³, Toro, Carlos⁴, Hinchliffe, Alan⁵, Arrieta, Federico⁴, Urdaneta, Johan⁴, Bermudez, Yaneth⁴, Castellano, Olga⁶, Soscún, Humberto^4,7

Source: Journal of Computational Methods in Sciences & Engineering; 2009, Vol. 9 Issue 4-6, p289-300, 12p

Density functional and CIS(D) studies on the ground and excited electronic state properties of nitrogen dioxide.

Authors: Hinchliffe, Alan¹, alan.hinchliffe@manchester.ac.uk, Soscún, Humberto J.², Mkadmh, Ahmed¹, Abu-Awwad, Fakhr M.³

Source: Journal of Computational Methods in Sciences & Engineering; 2006, Vol. 6 Issue 1-4, p165-170, 6p, 4 Charts