Latest Articles of Chemical Physics


Infrared Insights into the Effect of Cholesterol on Lipid Membranes 10.1016/j.chemphys.2017.12.012 2017-12-21 Utilizing a combination of time-resolved Infrared (IR) spectroscopies, we are able to probe the effects of a small biological molecule (cholesterol) on the dynamics of lipid membranes from picoseconds to milliseconds. By monitoring the ultrafast dynamics of t...
Effect of Oligomer Length on Vibrational Coupling and Energy Relaxation in Double-Stranded DNA 10.1016/j.chemphys.2017.12.010 2017-12-19 The effect of oligomer length on the vibrational mode coupling and energy relaxation mechanisms of AT-rich DNA oligomers in double- and single-stranded conformations has been investigated using two-dimensional infrared spectroscopy. Vibrational coupling of mo...
Effect of different substitution position on the switching behavior in single-molecule device with carbon nanotube electrodes 10.1016/j.chemphys.2017.12.009 2017-12-18 We investigate the electronic transport properties of dihydroazulene(DHA) and vinylheptafulvene(VHF) molecule sandwiched between two carbon nanotubes using density functional theory and non-equilibrium Greeńs function. The device displays significantly switch...
Stark shift of impurity doped quantum dots: Role of noise 10.1016/j.chemphys.2017.12.005 2017-12-16 Present study makes a punctilious investigation of the profiles of Stark shift (SS) of doped GaAs quantum dot (QD) under the supervision of Gaussian white noise. A few physical parameters have been varied and the consequent variations in the SS profiles have ...
A computational investigation on the photo-isomerization of 2,4,6-octatriene and its UV-visible spectrum 10.1016/j.chemphys.2017.12.006 2017-12-16 The dynamical processes following photoexcitation of all-trans 2,4,6-octatriene to the two lowest singlet excited states are investigated theoretically, from two different points of view. The S1-S0 photoisomerization is characterized with a focus on structura...
Theoretical and Experimental Study of Electron-deficient Core Substitution Effect of Diketopyrrolopyrrole Derivatives on Optoelectrical and Charge Transport Properties 10.1016/j.chemphys.2017.12.007 2017-12-16 Three new diketopyrrolopyrrole based compounds with Acceptor-Donor-Acceptor-Donor-Acceptor (A-D-A-D-A) skeletons were designed and synthesized through varying the electron-deficient core from diphenylquinoxaline (DP-Qx), thieno[3,4-c]pyrrole-4,6-dione (DP-TPD...
Analysis of paramagnetic 3d ions (Cr3+ and Fe3+) centers in fluoroelpasolite Cs2NaGaF6 crystal by both DFT and SPM calculations 10.1016/j.chemphys.2017.12.004 2017-12-15 The structural properties of 3d ions (Cr3+ and Fe3+) centers in Cs2NaGaF6 have been investigated by performing density functional theory (DFT) and semi-empirical superposition model (SPM) calculations. The local geometry (i.e. equilibrium ligand distance and ...
Adsorption studies of trimethyl amine and n-butyl amine vapors on stanene nanotube molecular device – a first-principles study 10.1016/j.chemphys.2017.12.003 2017-12-08 The stanene nanotube is designed and used for the detection of trimethyl amine (TMA) and n-butyl amine (n-BA) vapors, which is investigated using first-principles study. The electronic properties of bare stanene nanotube and the adsorption properties of TMA a...
Monolayer Adsorption of Noble Gases on Graphene 10.1016/j.chemphys.2017.11.020 2017-12-06 We report our results of simulations of the adsorption of noble gases (Kr, Ar, Xe) on graphene. For Kr, we consider two configurations: supported and free-standing graphene , where atoms are adsorbed only on one or two sides of the graphene. For Ar and Xe, we...
Recognition of Anions using urea and thiourea substituted calixarenes: A DFT assessment of Non-Covalent Interactions 10.1016/j.chemphys.2017.12.002 2017-12-06 Designing of new calixarene receptors for the selective binding of anions is an age-old concept; even though expected outcomes from field are at premature stage. Therefore, quantum chemical calculations were performed for providing structural basis of anion b...

Infrared Insights into the Effect of Cholesterol on Lipid Membranes

10.1016/j.chemphys.2017.12.012

2017-12-21

Utilizing a combination of time-resolved Infrared (IR) spectroscopies, we are able to probe the effects of a small biological molecule (cholesterol) on the dynamics of lipid membranes from picoseconds to milliseconds. By monitoring the ultrafast dynamics of t...

Effect of Oligomer Length on Vibrational Coupling and Energy Relaxation in Double-Stranded DNA

10.1016/j.chemphys.2017.12.010

2017-12-19

The effect of oligomer length on the vibrational mode coupling and energy relaxation mechanisms of AT-rich DNA oligomers in double- and single-stranded conformations has been investigated using two-dimensional infrared spectroscopy. Vibrational coupling of mo...

Effect of different substitution position on the switching behavior in single-molecule device with carbon nanotube electrodes

10.1016/j.chemphys.2017.12.009

2017-12-18

We investigate the electronic transport properties of dihydroazulene(DHA) and vinylheptafulvene(VHF) molecule sandwiched between two carbon nanotubes using density functional theory and non-equilibrium Greeńs function. The device displays significantly switch...

Stark shift of impurity doped quantum dots: Role of noise

10.1016/j.chemphys.2017.12.005

2017-12-16

Present study makes a punctilious investigation of the profiles of Stark shift (SS) of doped GaAs quantum dot (QD) under the supervision of Gaussian white noise. A few physical parameters have been varied and the consequent variations in the SS profiles have ...

A computational investigation on the photo-isomerization of 2,4,6-octatriene and its UV-visible spectrum

10.1016/j.chemphys.2017.12.006

2017-12-16

The dynamical processes following photoexcitation of all-trans 2,4,6-octatriene to the two lowest singlet excited states are investigated theoretically, from two different points of view. The S1-S0 photoisomerization is characterized with a focus on structura...

Theoretical and Experimental Study of Electron-deficient Core Substitution Effect of Diketopyrrolopyrrole Derivatives on Optoelectrical and Charge Transport Properties

10.1016/j.chemphys.2017.12.007

2017-12-16

Three new diketopyrrolopyrrole based compounds with Acceptor-Donor-Acceptor-Donor-Acceptor (A-D-A-D-A) skeletons were designed and synthesized through varying the electron-deficient core from diphenylquinoxaline (DP-Qx), thieno[3,4-c]pyrrole-4,6-dione (DP-TPD...

Analysis of paramagnetic 3d ions (Cr3+ and Fe3+) centers in fluoroelpasolite Cs2NaGaF6 crystal by both DFT and SPM calculations

10.1016/j.chemphys.2017.12.004

2017-12-15

The structural properties of 3d ions (Cr3+ and Fe3+) centers in Cs2NaGaF6 have been investigated by performing density functional theory (DFT) and semi-empirical superposition model (SPM) calculations. The local geometry (i.e. equilibrium ligand distance and ...

Adsorption studies of trimethyl amine and n-butyl amine vapors on stanene nanotube molecular device – a first-principles study

10.1016/j.chemphys.2017.12.003

2017-12-08

The stanene nanotube is designed and used for the detection of trimethyl amine (TMA) and n-butyl amine (n-BA) vapors, which is investigated using first-principles study. The electronic properties of bare stanene nanotube and the adsorption properties of TMA a...

Monolayer Adsorption of Noble Gases on Graphene

10.1016/j.chemphys.2017.11.020

2017-12-06

We report our results of simulations of the adsorption of noble gases (Kr, Ar, Xe) on graphene. For Kr, we consider two configurations: supported and free-standing graphene , where atoms are adsorbed only on one or two sides of the graphene. For Ar and Xe, we...

Recognition of Anions using urea and thiourea substituted calixarenes: A DFT assessment of Non-Covalent Interactions

10.1016/j.chemphys.2017.12.002

2017-12-06

Designing of new calixarene receptors for the selective binding of anions is an age-old concept; even though expected outcomes from field are at premature stage. Therefore, quantum chemical calculations were performed for providing structural basis of anion b...