pp 11-12 January 2012 Structure, Reactivity and Dynamics

Foreword

Susanta Mahapatra Sanjay Kumar

pp 13-19 January 2012 Structure, Reactivity and Dynamics

Dynamics of atom tunnelling in a symmetric double well coupled to an asymmetric double well: The case of malonaldehyde

S Ghosh S P Bhattacharyya

pp 21-28 January 2012 Structure, Reactivity and Dynamics

Shape change as entropic phase transition: A study using Jarzynski relation

Moupriya Das Debasish Mondal Deb Shankar Ray

pp 29-34 January 2012 Structure, Reactivity and Dynamics

Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment

Soma Duley Jean-Louis Vigneresse Pratim Kumar Chattaraj

pp 35-42 January 2012 Structure, Reactivity and Dynamics

Hydrogen bonded networks in formamide [HCONH₂]$_n$ ($n = 1 − 10)$ clusters: A computational exploration of preferred aggregation patterns

A Subha Mahadevi Y Indra Neela G Narahari Sastry

pp 43-50 January 2012 Structure, Reactivity and Dynamics

Use of an intense microwave laser to dissociate a diatomic molecule: Theoretical prediction of dissociation dynamics

Amita Wadehra B M Deb

pp 51-58 January 2012 Structure, Reactivity and Dynamics

A quantum-classical simulation of a multi-surface multi-mode nuclear dynamics on C₆H$^+_6$ incorporating degeneracy among electronic states

Subhankar Sardar Satrajit Adhikari

pp 59-63 January 2012 Structure, Reactivity and Dynamics

Understanding proton affinity of tyrosine sidechain in hydrophobic confinement

T G Abi T Karmakar S Taraphder

pp 65-73 January 2012 Structure, Reactivity and Dynamics

Full dimensional quantum scattering study of the H₂ + CN reaction

S Bhattacharya A Kirwai Aditya N Panda H-D Meyer

pp 75-81 January 2012 Structure, Reactivity and Dynamics

Dynamics of atomic clusters in intense optical fields of ultrashort duration

Deepak Mathur Firoz A Rajgara

pp 83-91 January 2012 Structure, Reactivity and Dynamics

Bhageerath—Targeting the near impossible: Pushing the frontiers of atomic models for protein tertiary structure prediction

B Jayaram Priyanka Dhingra Bharat Lakhani Shashank Shekhar

pp 93-97 January 2012 Structure, Reactivity and Dynamics

Quenching vibrations by collisions in cold traps: A quantum study for MgH⁺(X¹$\sum^+$) with ⁴He(¹S)

Domenico Caruso Mario Tacconi Franco A Gianturco Ersin Yurtsever

pp 99-104 January 2012 Structure, Reactivity and Dynamics

Design of optimal laser pulses to control molecular rovibrational excitation in a heteronuclear diatomic molecule

Sitansh Sharma Gabriel G Balint-Kurti Harjinder Singh

pp 105-113 January 2012 Structure, Reactivity and Dynamics

Partition function of the two-dimensional nearest neighbour Ising models for finite lattices in a non-zero magnetic field

M Vinothkumar G Nandhini M V Sangaranarayanan

pp 115-120 January 2012 Structure, Reactivity and Dynamics

Dynamics study of a three-fold pseudo-Jahn-Teller system using the extended Longuet-Higgins formalism

Biplab Sarkar A J C Varandas

pp 121-129 January 2012 Structure, Reactivity and Dynamics

Optimal control of the initiation of a pericyclic reaction in the electronic ground state

Timm Bredtmann Jörn Manz

pp 131-139 January 2012 Structure, Reactivity and Dynamics

Structure and intermolecular vibrations of 7-azaindole-water 2:1 complex in a supersonic jet expansion: Laser-induced fluorescence spectroscopy and quantum chemistry calculation

Montu K Hazra Moitrayee Mukherjee V Ramanathan Tapas Chakraborty

pp 141-148 January 2012 Structure, Reactivity and Dynamics

Vibrational excitation resulting from electron capture in LUMO of F₂ and HCl - A treatment using the time-dependent wave packet approach

Bhavesh K Shandilya Manabendra Sarma Satrajit Adhikari Manoj K Mishra

pp 149-158 January 2012 Structure, Reactivity and Dynamics

Tailoring approach for obtaining molecular orbitals of large systems

Anuja P Rahalkar Shridhar R Gadre

pp 159-166 January 2012 Structure, Reactivity and Dynamics

Variation of diffusivity with the cation radii in molten salts of superionic conductors containing iodine anion: A molecular dynamics study

Srinivasa R Varanasi S Yashonath

pp 167-176 January 2012 Structure, Reactivity and Dynamics

Evidence for the powerful catalytic ability of imidozirconocene complex from its epoxide ring cleavage reactions - A DFT mechanistic view

Dhurairajan Senthilnathan Rajadurai Vijay Solomon Ponnambalam Venuvanalingam

pp 177-186 January 2012 Structure, Reactivity and Dynamics

Basic principles of ultrafast Raman loss spectroscopy

N K Rai A Y Lakshmanna V V Namboodiri S Umapathy

pp 187-192 January 2012 Structure, Reactivity and Dynamics

Hydrogenoid orbitals revisited: From Slater orbitals to Coulomb Sturmians

Danilo Calderini Simonetta Cavalli Cecilia Coletti Gaia Grossi Vincenzo Qquilanti

pp 193-202 January 2012 Structure, Reactivity and Dynamics

The role of C-H$\ldots \pi$ interaction in the stabilization of benzene and adamantane clusters

R Mahesh Kumar M Elango R Parthasarathi Dolly Vijay V Subramanian

pp 203-207 January 2012 Structure, Reactivity and Dynamics

Density functional studies of endosulphan and its interaction with glycine and GABA

C N Ramachandran Brijesh Kumar Mishra Ashwani Kumar Tiwari

pp 209-214 January 2012 Structure, Reactivity and Dynamics

Variation of kinetic isotope effect in multiple proton transfer reactions

B Saritha M Durga Prasad

pp 215-221 January 2012 Structure, Reactivity and Dynamics

Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study

Bhabani S Mallik Amalendu Chandra

pp 223-232 January 2012 Structure, Reactivity and Dynamics

Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals

Lalitha Ravichandran Debarati Bhattacharya Nayana Vaval Sourav Pal

pp 233-240 January 2012 Structure, Reactivity and Dynamics

Excitation energy transfer from dye molecules to doped graphene

R S Swathi K L Sebastian

pp 241-245 January 2012 Structure, Reactivity and Dynamics

Scaling properties of net information measures for bound states of spherical model potentials confined with finite barrier

S H Patil K D Sen

pp 247-253 January 2012 Structure, Reactivity and Dynamics

Quantum dynamical study of low-energy photoelectron bands of 2-phenylethyl-$N,N$-dimethylamine

Susana Gómez-Carrasco Horst Köppel

pp 255-260 January 2012 Structure, Reactivity and Dynamics

Computational investigation of hydrogen adsorption in silicon-lithium binary clusters

Naresh K Jena K Srinivasu Swapan K Ghosh

pp 261-269 January 2012 Structure, Reactivity and Dynamics

Structure and transport properties of LiF-BeF₂ mixtures: Comparison of rigid and polarizable ion potentials

B Shadrack Jabes Manish Agarwal Charusita Chakravarty

pp 271-279 January 2012 Structure, Reactivity and Dynamics

Dynamics of the dissociative electron attachment in H₂O and D₂O: The A₁ resonance and axial recoil approximation

N Bhargava Ram Vaibhav S Prabhudesai E Krishnakumar

pp 281-289 January 2012 Structure, Reactivity and Dynamics

Exploring control parameters of two photon processes in solutions

Debabrata Goswami Amit Nag

pp 291-300 January 2012 Structure, Reactivity and Dynamics

On the nature of highly vibrationally excited states of thiophosgene

Srihari Keshavamurthy

pp 301-310 January 2012 Structure, Reactivity and Dynamics

Adsorption of croconate dyes on TiO₂ anatase (101) surface: A periodic DFT study to understand the binding of diketo groups

Avinash L Puyad Ch Ramesh Kumar K Bhanuprakash

pp 311-316 January 2012 Structure, Reactivity and Dynamics

Quantum dynamics of the Cl+H₂ reaction at ultracold temperatures

N Balakrishnan

pp 317-325 January 2012 Structure, Reactivity and Dynamics

Hydration dynamics of protein molecules in aqueous solution: Unity among diversity

Biman Jana Subrata Pal Biman Bagchi

pp 327-332 January 2012 Structure, Reactivity and Dynamics

Potentials of mean force for the exo and endo solvolysis of 2-norbornyl chloride in water and DMSO: A constrained molecular dynamics study

Subodh C Tiwari Timir Hajari Ashish Sharma B L Tembe