List of works - Tao Liu

A novel series of iridium complexes with alkenylquinoline ligands: Theoretical study on electronic structure and spectroscopic property

scholarly article by Tao Liu et al published January 2009 in Journal of Organometallic Chemistry

A predictive theory of charge separation in organic photovoltaics interfaces

Ab initio and DFT study of the electronic structures and spectroscopic properties of pyrene ligands and their cyclometalated complexes

Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM Interface

Computational studies on the spectroscopic properties of the 2-pyridylpyrazolate-based platinum(II) complexes with modified pyrazolate fragment

Computer simulations of the adsorption and diffusion processes of 1-butene in MCM-22 zeolite

DFT/TD-DFT investigation on Ir(III) complexes with N-heterocyclic carbene ligands: geometries, electronic structures, absorption, and phosphorescence properties.

scientific article published in February 2010

Electronic structures and optical properties of neutral substituted fluorene-based cyclometalated platinum(II)–acetylide complexes: A DFT exploration

High-pressure, temperature elasticity of Fe- and Al-bearing MgSiO3: Implications for the Earth's lower mantle ⬇️

scholarly article by Shuai Zhang et al published January 2016 in Earth and Planetary Science Letters

Mechanism of Ir(ppy)2(N--N)+ (N--N = 2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline) sensor for F-, CF3COOH, and CH3COO-: density functional theory and time-dependent density functional theory studies

scientific article published on 14 August 2008

Prediction of equilibrium isotopic fractionation of the gypsum/bassanite/water system using first-principles calculations

scholarly article

Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells ⬇️

scientific article published on November 2, 2011

Theoretical Studies on Structures and Spectroscopic Properties of Bis-Cyclometalated Iridium Complexes

scientific article published in January 2007

Theoretical Studies on Structures and Spectroscopic Properties of a Series of Novel Cationic [trans-(C∧N)2Ir(PH3)2]+(C∧N = ppy, bzq, ppz, dfppy)

scientific article published in September 2007

Theoretical Studies on [Ru(bpy)2(NN)]2+ [NN = Hydrazone and Azine]: Ground- and Excited-State Geometries, Electronic Structures, Absorptions, and Phosphorescence Mechanisms

Theoretical evidence of multiple dye regeneration mechanisms in dye-sensitized solar cells

article

Theoretical studies of the electronic structures and optical properties of stable blue-emitting polymer based on 4H-cyclopenta-[def]-phenanthrene

Theoretical studies of the spectroscopic properties of (L)Pt [(1,2-η2)-Ph–(CC)n–Ph] (L=dppp or (PPh3)2, n=1 or 2)

Theoretical studies of the spectroscopic properties of blue emitting iridium complexes

scholarly article by Tao Liu et al published 11 June 2008 in Theoretical Chemistry Accounts

Theoretical studies on Ru(fppz)2(CO)L (L = N-heterocyclic ligand): Electronic structure, absorption, phosphorescence, and solvatochromism

Theoretical studies on metal-metal interaction and spectroscopic properties of a series of hetero-binuclear d(8)-d(10) complexes containing iridium(i) and gold(i).

scientific article published on 21 December 2007

Theoretical studies on structures and spectroscopic properties of a series of novel mixed-ligand Ir(iii) complexes [Ir(Mebib)(ppy)X]

scientific article published in 2007

Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes [Ir(ppy)2X2]−

scholarly article by Tao Liu et al published March 2008 in Journal of Organometallic Chemistry

Theoretical studies on structures and spectroscopic properties of cyclometalated gold(III) complexes.

scientific article published in August 2009

Theoretical studies on structures and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, [Ru(Hmtcterpy)(NCS)3]n- (m = 0, 1, 2, and 3; n = 4, 3, 2, and 1).

scientific article published on 27 February 2008

Theoretical studies on the electronic structures and optical properties of the oligomers involving bipyridyl, thiophenyl and ethynyl groups

scientific article published in January 2007

Theoretical studies on the electronic structures and spectroscopic properties for a series of Osmium(II)-2,2′,6′,2′′-terpyridine complexes

scholarly article by Jian-Po Zhang et al published 21 May 2008 in Theoretical Chemistry Accounts

Theoretical studies on the electronic structures and spectroscopic properties of a series of novel NCN-coordinating Pt(II) complexes

Theoretical studies on the optical properties and substituent effects of osmium (II) complexes Os(N^N)(CN)2(PH3)2

scholarly article by Tao Liu et al published November 2008 in Computational and Theoretical Chemistry

Theoretical studies on the structural and optical properties of a series of Os(II) diimine complexes [Os(N∧N)(CO)2I2] (N∧N=2,2′-bipyridine(bpy), 4,4′-di-tert-butyl-2,2′-bipyridine(dbubpy), 4,4′-dichlorine-2,2′-bipyridine(dclbpy))

scientific article published in July 2008

Theoretical studies on the structures and spectroscopic properties of rhenium(I) acetylide diimine complexes

scientific article published in April 2008

Theoretical studies upon the electronic structures and spectroscopic properties for a series of luminescent terpyridyl platinum(II) phenylacetylide complexes

scientific article published in August 2008

Theoretical study of the electronic structures and spectroscopic properties of [(4′-XC ≡ Ctrpy)PtCl]+ (trpy = 2,2′:6′,2″-terpyridine; X = H, Me and Ph)

Understanding the Microscopic Origin of the Very High Charge Mobility in PBTTT: Tolerance of Thermal Disorder