pp 1516a-1516d October 2016

Table of Contents

pp 1517-1518 October 2016 Foreword

One hundred years of Lewis Chemical Bond!

E ARUNAN E D JEMMIS V SUBRAMANIAN

pp 1519-1526 October 2016 Perspective

Bonding and Reactivity Patterns from Electrostatic Landscapes of Molecules

SHRIDHAR R GADRE ANMOL KUMAR

pp 1527-1536 October 2016 Perspective

Bader’s Theory of Atoms in Molecules (AIM) and its Applications to Chemical Bonding

P SHYAM VINOD KUMAR V RAGHAVENDRA V SUBRAMANIAN

pp 1537-1548 October 2016 Regular Article

A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au)

MANAS GHARA SUDIP PAN JYOTIRMOY DEB ANAND KUMAR UTPAL SARKAR PRATIM KUMAR CHATTARAJ

pp 1549-1555 October 2016 Regular Article

Matrix isolation infrared spectra of O-H· · · π Hydrogen bonded complexes of Acetic acid and Trifluoroacetic acid with Benzene

PUJARINI BANERJEE INDRANI BHATTACHARYA TAPAS CHAKRABORTY

pp 1557-1569 October 2016 Regular Article

The elusive ≡C-H· · ·O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study

GINNY KARIR MARIYAM FATIMA K S VISWANATHAN

pp 1571-1577 October 2016 Regular Article

Why are Hydrogen Bonds Directional?

ABHISHEK SHAHI ELANGANNAN ARUNAN

pp 1579-1587 October 2016 Regular Article

Analysis of an unusual hetero-halogen bonded trimer using charge density analysis: A case of concerted type I Br· · · Br and type II Br· · · Cl interactions

MYSORE S PAVAN TAYUR N GURU ROW

pp 1589-1596 October 2016 Regular Article

Understanding the effect of substitution on the formation of S. . .F chalcogen bond

RAHUL SHUKLA DEEPAK CHOPRA

pp 1597-1606 October 2016 Regular Article

The Effect of Hydration on the Cation-π Interaction Between Benzene and Various Cations

VIKASH DHINDHWAL N SATHYAMURTHY

pp 1607-1614 October 2016 Regular Article

Carbene→N⁺ Coordination Bonds in Drugs: A Quantum Chemical Study

DEEPIKA KATHURIA MINHAJUL ARFEEN APOORVA A BANKAR PRASAD V BHARATAM

pp 1615-1630 October 2016 Regular Article

Role of Lanthanide-Ligand bonding in the magnetization relaxation of mononuclear single-ion magnets: A case study on Pyrazole and Carbene ligated Ln^III(Ln=Tb, Dy, Ho, Er) complexes

TULIKA GUPTA GUNASEKARAN VELMURUGAN THAYALAN RAJESHKUMAR GOPALAN RAJARAMAN

pp 1631-1639 October 2016 Regular Article

Structural, vibrational and bonding properties of hydro-nitrogen solids under high pressure: An ab-initio study

G VAITHEESWARAN N YEDUKONDALU B MOSES ABRAHAM

pp 1641-1649 October 2016 Regular Article

Anomalous Lithium Adsorption Propensity of Monolayer Carbonaceous Materials: A Density Functional Study

SWATI PANIGRAHI DEIVASIGAMANI UMADEVI G NARAHARI SASTRY

pp 1651-1662 October 2016 Regular Article

Role of Ti doping and Al and B vacancies in the dehydrogenation of Al(BH₄)₃

INDRANI CHOUDHURI ARUP MAHATA KUBER SINGH RAWAT BISWARUP PATHAK

pp 1663-1669 October 2016 Regular Article

Computational design of Oligo-sulfuranes

CHAKKINGAL P PRIYAKUMARI ELUVATHINGAL D JEMMIS

pp 1671-1675 October 2016 Regular Article

Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework

SUDIP SASMAL KAUSHIK TALUKDAR MALAYA K NAYAK NAYANA VAVAL SOURAV PAL

pp 1677-1686 October 2016 Regular Article

Molecular electrostatic potential analysis of non-covalent complexes

PADINJARE VEETIL BIJINA CHERUMUTTATHU H SURESH