pp 790a-790f July 2017

Table of Contents

pp 791-792 July 2017

Preface

BIMAN BAGCHI DAVID CLARY N SATHYAMURTHY

pp 793-800 July 2017 REGULAR ARTICLE

Validity of the Rosenfeld relationship: A comparative study of the network forming NTW model and other simple liquids

ATREYEE BANERJEE MANOJ KUMAR NANDI SARIKA MAITRA BHATTACHARYYA

pp 801-823 July 2017 REGULAR ARTICLE

A free energy study of the liquid-liquid phase transition of the Jagla two-scale potential

FRANCESCO RICCI PABLO G DEBENEDETTI

pp 825-832 July 2017 REGULAR ARTICLE

Connecting diffusion and entropy of bulk water at the single particle level

DEBASIS SAHA ARNAB MUKHERJEE

pp 833-840 July 2017 REGULAR ARTICLE

Breakdown of universal Lindemann criterion in the melting of Lennard-Jones polydisperse solids

SARMISTHA SARKAR CHANDRAMOHAN JANA BIMAN BAGCHI

pp 841-847 July 2017 REGULAR ARTICLE

Size and Structure of Cytochrome-c bound to Gold nano-clusters: Effect of Ethanol

CATHERINE GHOSH M D ASIF AMIN BIMAN JANA KANKAN BHATTACHARYYA

pp 849-858 July 2017 REGULAR ARTICLE

Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability

SUDIP PAN RANAJIT SAHA ASHUTOSH GUPTA PRATIM K CHATTARAJ

pp 859-872 July 2017 REGULAR ARTICLE

Molecular Dynamics Investigation of Efficient SO₂ Absorption by Anion-Functionalized Ionic Liquids

ANIRBAN MONDAL SUNDARAM BALASUBRAMANIAN

pp 873-881 July 2017 REGULAR ARTICLE

Nanoclusters of Cyanuric Acid

M ELANGO V SUBRAMANIAN N SATHYAMURTHY

pp 883-890 July 2017 REGULAR ARTICLE

A model with charges and polarizability for CS₂ in an ionic liquid

RUTH M LYNDEN-BELL ANTHONY J STONE

pp 891-897 July 2017 REGULAR ARTICLE

Excess vibrational modes of a crystal in an external non-affine field

SASWATI GANGULY SURAJIT SENGUPTA

pp 899-909 July 2017 REGULAR ARTICLE

In silico studies of the early stages of aggregation of Aβ₄₂ peptides

PRABIR KHATUA SANJOY BANDYOPADHYAY

pp 911-917 July 2017 REGULAR ARTICLE

Stabilisation of the [6]-prismane structure by silicon substitution

ASIF EQUBAL SHWETHA SRINIVASAN NARAYANASAMI SATHYAMURTHY

pp 919-928 July 2017 REGULAR ARTICLE

Density-scaling exponents and virial potential-energy correlation coefficients for the (2n, n) Lennard-Jones system

IDA M FRIISBERG LORENZO COSTIGLIOLA JEPPE C DYRE

pp 929-937 July 2017 REGULAR ARTICLE

Diffusing diffusivity: a new derivation and comparison with simulations

ROHIT JAIN K L SEBASTIAN

pp 939-951 July 2017 REGULAR ARTICLE

Microstructures and their lifetimes in acetamide/electrolyte deep eutectics: anion dependence

SUMAN DAS BISWAROOP MUKHERJEE RANJIT BISWAS

pp 953-961 July 2017 REGULAR ARTICLE

A comparative study of the performance of some density functionals for vibronic spectra

CH SRIDHAR REDDY M DURGA PRASAD

pp 963-974 July 2017 REGULAR ARTICLE

A molecular dynamics calculation of solid phase of malonic acid: role of hydrogen-bond chains and the elastic constants

SATHYA S R R PERUMAL YASHONATH SUBRAMANIAN

pp 975-981 July 2017 REGULAR ARTICLE

A computational investigation of the red and blue shifts in hydrogen bonded systems

MITRADIP DAS SWAPAN K GHOSH

pp 983-988 July 2017 REGULAR ARTICLE

Trajectories of Brownian particles with space-correlated noise

EDOARDO MILOTTI

pp 989-997 July 2017 REGULAR ARTICLE

Facile charge transport in FeN_x/Mo₂N/CNT nanocomposites for efficient hydrogen evolution reactions

KASINATH OJHA SHIVALI BANERJEE ASHOK K GANGULI

pp 999-1003 July 2017 REGULAR ARTICLE

A coarse-grained model based on core-softened potentials for anomalous polymers

RONALDO J C BATISTA EVY A SALCEDO TORRES ALAN BARROS DE OLIVEIRA MARCIA C B BARBOSA

pp 1005-1016 July 2017 REGULAR ARTICLE

Controlling the quantum rotational dynamics of a driven planar rotor by rebuilding barriers in the classical phase space

ARCHANA SHUKLA SRIHARI KESHAVAMURTHY

pp 1017-1030 July 2017 REGULAR ARTICLE

Comparison of coarse-grained (MARTINI) and atomistic molecular dynamics simulations of α and β toxin nanopores in lipid membranes

RAJAT DESIKAN SWARNA M PATRA KUMAR SARTHAK PRABAL K MAITI K G AYAPPA

pp 1031-1044 July 2017 REGULAR ARTICLE

Unfolding intermediates of the mutant His-107-Tyr of human carbonic anhydrase II

SRABANI TARAPHDER PUSPITA HALDER TANMOY KUMAR PAUL SATYAJIT KHATUA

pp 1045-1051 July 2017 REGULAR ARTICLE

Role of solvation structure in the shuttling of the hydrated excess proton

RAJIB BISWAS GREGORY A VOTH

pp 1053-1060 July 2017 REGULAR ARTICLE

On the origin of spurious errors in many-body expansion for water cluster

SOUMEN SAHA M RAM VIVEK G NARAHARI SASTRY

pp 1061-1067 July 2017 REGULAR ARTICLE

The dynamic behavior of the exohedral transition metal complexes of B₄₀ : η⁶- and η⁷-B₄₀Cr(CO) ₃ and Cr(CO) ₃η⁷-B₄η₀-Cr(CO) ₃

NAIWRIT KARMODAK ELUVATHINGAL D JEMMIS

pp 1069-1080 July 2017 REGULAR ARTICLE

Vibrational echo spectral observables and frequency fluctuations of hydration shell water around a fluoride ion from first principles simulations

DEEPAK OJHA AMALENDU CHANDRA

pp 1081-1091 July 2017 REGULAR ARTICLE

Density dependence of relaxation dynamics in glass formers, and the dependence of their fragility on the softness of inter-particle interactions

ANSHUL D S PARMAR PALLABI KUNDU SRIKANTH SASTRY