Volume 124, Issue 1 | Journal of Chemical Sciences

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Volume 124, Issue 1

January 2012

Special issue on Structure, Reactivity and Dynamics

Issue Editors:

Susanta Mahapatra,
Sanjay Kumar

41 articles in this issue

CONTENTS

Acknowledgments 21 March 2012 Pages: 1 - 9
Structure, Reactivity and Dynamics
SUSANTA MAHAPATRA
SANJAY KUMAR
Acknowledgments 07 June 2012 Pages: 11 - 12
Dynamics of atom tunnelling in a symmetric double well coupled to an asymmetric double well: The case of malonaldehyde^#
S GHOSH
S P BHATTACHARYYA
OriginalPaper 21 March 2012 Pages: 13 - 19
Shape change as entropic phase transition: A study using Jarzynski relation^#
MOUPRIYA DAS
DEBASISH MONDAL
DEB SHANKAR RAY
OriginalPaper 21 March 2012 Pages: 21 - 28
Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment^#
SOMA DULEY
JEAN-LOUIS VIGNERESSE
PRATIM KUMAR CHATTARAJ
OriginalPaper 21 March 2012 Pages: 29 - 34
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
OriginalPaper 21 March 2012 Pages: 35 - 42
Use of an intense microwave laser to dissociate a diatomic molecule: Theoretical prediction of dissociation dynamics^#
AMITA WADEHRA
B M DEB
OriginalPaper 21 March 2012 Pages: 43 - 50
A quantum-classical simulation of a multi-surface multi-mode nuclear dynamics on \( {\rm C_{6}H}_{6}^{+} \) incorporating degeneracy among electronic states
SUBHANKAR SARDAR
SATRAJIT ADHIKARI
OriginalPaper 21 March 2012 Pages: 51 - 58
Understanding proton affinity of tyrosine sidechain in hydrophobic confinement^#
T G ABI
T KARMAKAR
S TARAPHDER
OriginalPaper 21 March 2012 Pages: 59 - 63
Full dimensional quantum scattering study of the H₂ + CN reaction^#
S BHATTACHARYA
A KIRWAI
H -D MEYER
OriginalPaper 21 March 2012 Pages: 65 - 73
Dynamics of atomic clusters in intense optical fields of ultrashort duration^#
DEEPAK MATHUR
FIROZ A RAJGARA
OriginalPaper 21 March 2012 Pages: 75 - 81
Bhageerath—Targeting the near impossible: Pushing the frontiers of atomic models for protein tertiary structure prediction^#
B JAYARAM
PRIYANKA DHINGRA
SHASHANK SHEKHAR
OriginalPaper 21 March 2012 Pages: 83 - 91
Quenching vibrations by collisions in cold traps: A quantum study for MgH⁺ (X ¹Σ⁺) with ⁴He(¹S) ^#
DOMENICO CARUSO
MARIO TACCONI
ERSIN YURTSEVER
OriginalPaper 21 March 2012 Pages: 93 - 97
Design of optimal laser pulses to control molecular rovibrational excitation in a heteronuclear diatomic molecule^#
SITANSH SHARMA
GABRIEL G BALINT-KURTI
HARJINDER SINGH
OriginalPaper 21 March 2012 Pages: 99 - 104
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
OriginalPaper 21 March 2012 Pages: 105 - 113
Dynamics study of a three-fold pseudo-Jahn–Teller system using the extended Longuet–Higgins formalism
BIPLAB SARKAR
A J C VARANDAS
OriginalPaper 21 March 2012 Pages: 115 - 120
Optimal control of the initiation of a pericyclic reaction in the electronic ground state^#
TIMM BREDTMANN
JÖRN MANZ
OriginalPaper 21 March 2012 Pages: 121 - 129
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
TAPAS CHAKRABORTY
OriginalPaper 21 March 2012 Pages: 131 - 139
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
MANOJ K MISHRA
OriginalPaper 21 March 2012 Pages: 141 - 148
Tailoring approach for obtaining molecular orbitals of large systems^#
ANUJA P RAHALKAR
SHRIDHAR R GADRE
OriginalPaper 22 March 2012 Pages: 149 - 158
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
OriginalPaper 21 March 2012 Pages: 159 - 166
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
OriginalPaper 21 March 2012 Pages: 167 - 176
Basic principles of ultrafast Raman loss spectroscopy^#
N K RAI
A Y LAKSHMANNA
S UMAPATHY
OriginalPaper 21 March 2012 Pages: 177 - 186
Hydrogenoid orbitals revisited: From Slater orbitals to Coulomb Sturmians^#
DANILO CALDERINI
SIMONETTA CAVALLI
VINCENZO AQUILANTI
OriginalPaper 21 March 2012 Pages: 187 - 192
The role of C–H...π interaction in the stabilization of benzene and adamantane clusters^#
R MAHESH KUMAR
M ELANGO
V SUBRAMANIAN
OriginalPaper 21 March 2012 Pages: 193 - 202
Density functional studies of endosulphan and its interaction with glycine and GABA^#
C N RAMACHANDRAN
BRIJESH KUMAR MISHRA
ASHWANI KUMAR TIWARI
OriginalPaper 21 March 2012 Pages: 203 - 207
Variation of kinetic isotope effect in multiple proton transfer reactions^#
B SARITHA
M DURGA PRASAD
OriginalPaper 21 March 2012 Pages: 209 - 214
Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study^#
BHABANI S MALLIK
AMALENDU CHANDRA
OriginalPaper 21 March 2012 Pages: 215 - 221
Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals^#
LALITHA RAVICHANDRAN
DEBARATI BHATTACHARYA
SOURAV PAL
OriginalPaper 21 March 2012 Pages: 223 - 232
Excitation energy transfer from dye molecules to doped graphene^#
R S SWATHI
K L SEBASTIAN
OriginalPaper 21 March 2012 Pages: 233 - 240
Scaling properties of net information measures for bound states of spherical model potentials confined with finite barrier^#
S H PATIL
K D SEN
OriginalPaper 22 March 2012 Pages: 241 - 245
Quantum dynamical study of low-energy photoelectron bands of 2-phenylethyl-N,N-dimethylamine^#
SUSANA GÓMEZ-CARRASCO
HORST KÖPPEL
OriginalPaper 21 March 2012 Pages: 247 - 253
Computational investigation of hydrogen adsorption in silicon-lithium binary clusters^#
NARESH K JENA
K SRINIVASU
SWAPAN K GHOSH
OriginalPaper 22 March 2012 Pages: 255 - 260
Structure and transport properties of LiF–BeF₂ mixtures: Comparison of rigid and polarizable ion potentials^#
B SHADRACK JABES
MANISH AGARWAL
CHARUSITA CHAKRAVARTY
OriginalPaper 21 March 2012 Pages: 261 - 269
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
OriginalPaper 21 March 2012 Pages: 271 - 279
Exploring control parameters of two photon processes in solutions^#
DEBABRATA GOSWAMI
AMIT NAG
OriginalPaper 21 March 2012 Pages: 281 - 289
On the nature of highly vibrationally excited states of thiophosgene^#
SRIHARI KESHAVAMURTHY
OriginalPaper 21 March 2012 Pages: 291 - 300
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
OriginalPaper 21 March 2012 Pages: 301 - 310
Quantum dynamics of the Cl+H₂ reaction at ultracold temperatures^#
N BALAKRISHNAN
OriginalPaper 21 March 2012 Pages: 311 - 316
Hydration dynamics of protein molecules in aqueous solution: Unity among diversity^#
BIMAN JANA
SUBRATA PAL
BIMAN BAGCHI
OriginalPaper 21 March 2012 Pages: 317 - 325
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
B L TEMBE
OriginalPaper 21 March 2012 Pages: 327 - 332