Amit S. Tiwary

发表

Graph-theoretical parameters for π-MO calculation of a series of aromatic amines in the light of DFT theory: comparison with experimental CT transition energies

A. Mukherjee, Amit S. Tiwary, N. Deb, 2010 .

Graph-theoretical parameters for π-MO calculation of phenols from DFT-calculated energies: application to charge-transfer complexes

Amit S. Tiwary, Asok K. Mukherjee, 2008 .

Inductive effect of methyl group in the light of HMO and DFT methods

A. Mukherjee, Amit S. Tiwary, 2008 .

Performance of the M06 family of functionals in predicting the charge transfer transition energies of molecular complexes of TCNE with a series of methylated indoles

A. Mukherjee, Amit S. Tiwary, K. Datta, 2015 .

Construction and studies of a new class of reciprocal trees: interknitting of the Pascal's triangle

A. Mukherjee, Amit S. Tiwary, Bholanath Mandal, 2008 .

Study of charge transfer transition in benzene–ICl complex in gas phase and in CCl4 medium by ab initio and TDDFT methods

A. Mukherjee, Amit S. Tiwary, P. Sengupta, 2007 .

Mechanism of the CH3NH2–HNO2 reaction: Ab initio DFT/TST study

A. Mukherjee, Amit S. Tiwary, 2009 .

Ab initio and TDDFT study of the structural and spectroscopic properties of buckybowls: Corannulene and two methylcorannulenes

A. Mukherjee, Amit S. Tiwary, 2008 .

Prediction of charge transfer transition energies of the molecular complexes of PMDA with a series of methylbenzenes by TDDFT

Amit S. Tiwary, 2021 .

Inductive effect of methyl group in a series of methylated indoles: A graph theoretical analysis in the light of density functional theory and correlation with experimental charge transfer transition energies

A. Mukherjee, Amit S. Tiwary, 2013, Journal of Chemical Sciences.

MODELING THE GROUND STATE GEOMETRY AND ESTIMATING THE CHARGE TRANSFER TRANSITION ENERGY OF THE TOLUENE–ICl MOLECULAR COMPLEX BY AB INITIO AND DFT METHODS

A. Mukherjee, Amit S. Tiwary, P. Sengupta, 2008 .

Calculation of the charge transfer transition energy of the mesitylene–ICl complex by ab initio and TDDFT methods: Comparison with other methylbenzene–ICl complexes

A. Mukherjee, Amit S. Tiwary, 2009 .

Charge transfer interaction of 4-acetamidophenol (paracetamol) with 2,3-dichloro-1,4-naphthoquinone: a study in aqueous ethanol medium by UV-vis spectroscopic and DFT methods.

A. Mukherjee, Amit S. Tiwary, Avijit Saha, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Calculation of the Kirkwood–Frohlich correlation factor and dielectric constant of methanol using a statistical model and density functional theory

A. Mukherjee, Amit S. Tiwary, N. Deb, 2010 .

Performance of the M06 family of functionals in prediction of the charge transfer transition energies of the naphthalene–TCNE and pyrene–TCNE molecular complexes

A. Mukherjee, Amit S. Tiwary, 2014 .