Volume 129, Issue 7

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July 2017

Special issue on Theoretical Chemistry/Chemical Dynamics

Issue Editors:

Biman Bagchi,
David Clary,
N. Sathyamurthy

30 articles in this issue

Preface
Biman Bagchi
David Clary
N Sathyamurthy
EditorialNotes 23 June 2017 Pages: 791 - 792
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
Regular Article 02 June 2017 Pages: 793 - 800
A free energy study of the liquid-liquid phase transition of the Jagla two-scale potential
Francesco Ricci
Pablo G Debenedetti
Regular Article 19 June 2017 Pages: 801 - 823
Connecting diffusion and entropy of bulk water at the single particle level
DEBASIS SAHA
ARNAB MUKHERJEE
Regular Article 15 June 2017 Pages: 825 - 832
Breakdown of universal Lindemann criterion in the melting of Lennard-Jones polydisperse solids
SARMISTHA SARKAR
CHANDRAMOHAN JANA
BIMAN BAGCHI
Regular Article 02 June 2017 Pages: 833 - 840
Size and Structure of Cytochrome-c bound to Gold nano-clusters: Effect of Ethanol
CATHERINE GHOSH
M D ASIF AMIN
KANKAN BHATTACHARYYA
Regular Article 02 June 2017 Pages: 841 - 847
Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability
SUDIP PAN
RANAJIT SAHA
PRATIM K CHATTARAJ
Regular Article 02 June 2017 Pages: 849 - 858
Molecular Dynamics Investigation of Efficient SO₂ Absorption by Anion-Functionalized Ionic Liquids
ANIRBAN MONDAL
SUNDARAM BALASUBRAMANIAN
Regular Article 02 June 2017 Pages: 859 - 872
Nanoclusters of Cyanuric Acid
M ELANGO
V SUBRAMANIAN
N SATHYAMURTHY
Regular Article 02 June 2017 Pages: 873 - 881
A model with charges and polarizability for CS₂ in an ionic liquid
RUTH M LYNDEN-BELL
ANTHONY J STONE
Regular Article 02 June 2017 Pages: 883 - 890
Excess vibrational modes of a crystal in an external non-affine field
Saswati Ganguly
Surajit Sengupta
Regular Article 16 June 2017 Pages: 891 - 897
In silico studies of the early stages of aggregation of A\(\beta _{42}\) peptides
Prabir Khatua
Sanjoy Bandyopadhyay
Regular Article 15 June 2017 Pages: 899 - 909
Stabilisation of the [6]-prismane structure by silicon substitution
Asif Equbal
Shwetha Srinivasan
Narayanasami Sathyamurthy
Regular Article 05 June 2017 Pages: 911 - 917
Density-scaling exponents and virial potential-energy correlation coefficients for the (2n, n) Lennard-Jones system
Ida M Friisberg
Lorenzo Costigliola
Jeppe C Dyre
Regular Article 20 June 2017 Pages: 919 - 928
Diffusing diffusivity: a new derivation and comparison with simulations
Rohit Jain
K L Sebastian
Regular Article 13 June 2017 Pages: 929 - 937
Microstructures and their lifetimes in acetamide/electrolyte deep eutectics: anion dependence
Suman Das
Biswaroop Mukherjee
Ranjit Biswas
Regular Article 05 June 2017 Pages: 939 - 951
A comparative study of the performance of some density functionals for vibronic spectra
Ch Sridhar Reddy
M Durga Prasad
Regular Article 13 June 2017 Pages: 953 - 961
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
Regular Article 20 June 2017 Pages: 963 - 974
A computational investigation of the red and blue shifts in hydrogen bonded systems
Mitradip Das
Swapan K Ghosh
Regular Article 20 June 2017 Pages: 975 - 981
Trajectories of Brownian particles with space-correlated noise
EDOARDO MILOTTI
Regular Article 02 June 2017 Pages: 983 - 988
Facile charge transport in \(\hbox {FeN}_{\mathrm{x}}/\hbox {Mo}_{2}\hbox {N/CNT}\) nanocomposites for efficient hydrogen evolution reactions
Kasinath Ojha
Shivali Banerjee
Ashok K Ganguli
Regular Article 13 June 2017 Pages: 989 - 997
A coarse-grained model based on core-oftened potentials for anomalous polymers
Ronaldo J C Batista
Evy A Salcedo Torres
Marcia C B Barbosa
Regular Article 15 June 2017 Pages: 999 - 1003
Controlling the quantum rotational dynamics of a driven planar rotor by rebuilding barriers in the classical phase space
Archana Shukla
Srihari Keshavamurthy
Regular Article 13 June 2017 Pages: 1005 - 1016
Comparison of coarse-grained (MARTINI) and atomistic molecular dynamics simulations of \(\alpha \) and \(\beta \) toxin nanopores in lipid membranes
Rajat Desikan
Swarna M Patra
K G Ayappa
Regular Article 19 June 2017 Pages: 1017 - 1030
Unfolding intermediates of the mutant His-107-Tyr of human carbonic anhydrase II
Srabani Taraphder
Puspita Halder
Satyajit Khatua
Regular Article 24 May 2017 Pages: 1031 - 1044
Role of solvation structure in the shuttling of the hydrated excess proton
Rajib Biswas
Gregory A Voth
Regular Article 05 June 2017 Pages: 1045 - 1051
On the origin of spurious errors in many-body expansion for water cluster
Soumen Saha
M Ram Vivek
G Narahari Sastry
Regular Article 09 June 2017 Pages: 1053 - 1060
The dynamic behavior of the exohedral transition metal complexes of \(\mathrm{B}_{40}: {\upeta}^{6}\)- and \({\upeta}^{7}\)-\(\mathrm{B}_{40}\hbox {Cr(CO)}_{3}\) and \(\hbox {Cr(CO)}_{3}\)-\({\upeta}^{7}\)-\(\hbox {B}_{40}\) -\({\upeta}^{7}\)-\(\hbox {Cr(CO)}_{3}\)
Naiwrit Karmodak
Eluvathingal D Jemmis
Regular Article 09 June 2017 Pages: 1061 - 1067
Vibrational echo spectral observables and frequency fluctuations of hydration shell water around a fluoride ion from first principles simulations
Deepak Ojha
Amalendu Chandra
Regular Article 21 June 2017 Pages: 1069 - 1080
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
Regular Article 16 June 2017 Pages: 1081 - 1091

Volume 129, Issue 7

Preface

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

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

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

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

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

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

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

Nanoclusters of Cyanuric Acid

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

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

In silico studies of the early stages of aggregation of A\(\beta _{42}\) peptides

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

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

Diffusing diffusivity: a new derivation and comparison with simulations

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

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

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

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

Trajectories of Brownian particles with space-correlated noise

Facile charge transport in \(\hbox {FeN}_{\mathrm{x}}/\hbox {Mo}_{2}\hbox {N/CNT}\) nanocomposites for efficient hydrogen evolution reactions

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

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

Comparison of coarse-grained (MARTINI) and atomistic molecular dynamics simulations of \(\alpha \) and \(\beta \) toxin nanopores in lipid membranes

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

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

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

The dynamic behavior of the exohedral transition metal complexes of \(\mathrm{B}_{40}: {\upeta}^{6}\)- and \({\upeta}^{7}\)-\(\mathrm{B}_{40}\hbox {Cr(CO)}_{3}\) and \(\hbox {Cr(CO)}_{3}\)-\({\upeta}^{7}\)-\(\hbox {B}_{40}\) -\({\upeta}^{7}\)-\(\hbox {Cr(CO)}_{3}\)

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

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

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