Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis
Latest Publications

TOTAL DOCUMENTS

(FIVE YEARS 0)

H-INDEX

(FIVE YEARS 0)

Published By Springer Berlin Heidelberg

9783642317491, 9783642317507

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Improved stability of water clusters (H2O)30–48: a Monte Carlo search coupled with DFT computations

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_7 ◽

2012 ◽

pp. 75-81

Author(s):

Fengyu Li ◽

Yuan Liu ◽

Lu Wang ◽

Jijun Zhao ◽

Zhongfang Chen

Keyword(s):

Monte Carlo ◽

Water Clusters ◽

Dft Computations ◽

Improved Stability ◽

Monte Carlo Search ◽

Stability Of Water

Download Full-text

Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_6 ◽

2012 ◽

pp. 43-74

Author(s):

Naziah B. Jaufeerally ◽

Hassan H. Abdallah ◽

Ponnadurai Ramasami ◽

Henry F. Schaefer

Keyword(s):

Ionization Potentials ◽

Electron Affinities

Download Full-text

Behaviour of density functional theory for electric response properties at distorted geometries of molecules

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_16 ◽

2012 ◽

pp. 171-180

Author(s):

Sapana V. Shedge ◽

Sayali P. Joshi ◽

Sourav Pal

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electric Response ◽

Functional Theory ◽

Response Properties

Download Full-text

Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_15 ◽

2012 ◽

pp. 161-170

Author(s):

R. S. Rathore ◽

R. Nageswara Reddy ◽

A. K. Kondapi ◽

P. Reddanna ◽

M. Rami Reddy

Keyword(s):

Type 2 Diabetes ◽

Quantum Mechanics ◽

Molecular Mechanics ◽

Binding Affinities ◽

Relative Binding

Download Full-text

A theoretical investigation on the effect of π–π stacking interaction on 1H isotropic chemical shielding in certain homo- and hetero-nuclear aromatic systems

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_5 ◽

2012 ◽

pp. 31-41

Author(s):

Moumita Majumder ◽

N. Sathyamurthy

Keyword(s):

Theoretical Investigation ◽

Chemical Shielding ◽

Stacking Interaction ◽

Π Stacking ◽

Π Stacking Interaction ◽

Aromatic Systems

Download Full-text

Proton-bound homodimers involving second-row atoms

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_3 ◽

2012 ◽

pp. 15-22

Author(s):

Bun Chan ◽

Janet E. Del Bene ◽

Leo Radom

Download Full-text

Effect of substituents at the heteroatom on the structure and ligating properties of carbodicarbenes and its silicon analogs: a theoretical study

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_18 ◽

2012 ◽

pp. 191-201

Author(s):

Ankur Kanti Guha ◽

Bidisha Konwar ◽

Satyajit Sarmah ◽

Ashwini K. Phukan

Keyword(s):

Theoretical Study ◽

Effect Of Substituents

Download Full-text

The bonding in hexagonal Ba2/3Pt3B2 and CeCo3B2 type ternary metal borides

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_17 ◽

2012 ◽

pp. 181-190

Author(s):

Seeyearl Seong ◽

Sik Young Choi ◽

Thomas A. Albright

Keyword(s):

Metal Borides ◽

Ternary Metal

Download Full-text

Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_13 ◽

2012 ◽

pp. 135-146

Author(s):

Naresh K. Jena ◽

Manoj K. Tripathy ◽

Alok K. Samanta ◽

K. R. S. Chandrakumar ◽

Swapan K. Ghosh

Keyword(s):

Carbon Nanotube ◽

Water Molecule ◽

Model Systems

Download Full-text

Chemical bonding in oblatonido ditantalaboranes and related compounds

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis ◽

10.1007/978-3-642-31750-7_11 ◽

2012 ◽

pp. 119-126

Author(s):

R. Bruce King ◽

Sundargopal Ghosh

Keyword(s):

Chemical Bonding ◽

Related Compounds

Download Full-text

Highlights in Theoretical Chemistry - Eluvathingal D. JemmisLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Berlin Heidelberg

Improved stability of water clusters (H2O)30–48: a Monte Carlo search coupled with DFT computations

Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species

Behaviour of density functional theory for electric response properties at distorted geometries of molecules

Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes

A theoretical investigation on the effect of π–π stacking interaction on 1H isotropic chemical shielding in certain homo- and hetero-nuclear aromatic systems

Proton-bound homodimers involving second-row atoms

Effect of substituents at the heteroatom on the structure and ligating properties of carbodicarbenes and its silicon analogs: a theoretical study

The bonding in hexagonal Ba2/3Pt3B2 and CeCo3B2 type ternary metal borides

Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature

Chemical bonding in oblatonido ditantalaboranes and related compounds

Highlights in Theoretical Chemistry - Eluvathingal D. Jemmis
Latest Publications