Volume 135   All articles

Continuous Article Publishing mode

• Article ID 0089 Published: 19 August 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Hydration behavior under confinement and in the presence of a cosolvent: an exploration based on molecular dynamics simulation

  BRATARAJ GHOSH SARBAJIT LAYEK NEELANJANA SENGUPTA

  More Details Graphical Abstract Fulltext PDF

• Article ID 0088 Published: 12 August 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Low energy electron interaction with citric acid: a local complex potential based time-dependent wavepacket study

  SHUBHAM KUMAR HAOBAM KISAN SINGH HIMANGSHU PRATIM BHATTACHARYYA MANABENDRA SARMA

  More Details Graphical Abstract Fulltext PDF

• Article ID 0075 Published: 26 July 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Computational study of pK _a shift of aspartate residue in thioredoxin: role of conformational sampling

  SHIVANI VERMA NISANTH N NAIR

  More Details Graphical Abstract Fulltext PDF

• Article ID 0071 Published: 19 July 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Deciphering the impact of pulsatile input in the population-level synchrony of the Hes1 oscillators

  AMITAVA GIRI SANDIP KAR

  More Details Graphical Abstract Fulltext PDF

• Article ID 0069 Published: 8 July 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Geometrical structure and stability of buckminsterfullerene complexes containing mono- and poly-atomic molecules

  RAJAT K CHAUDHURI SUDIP CHATTOPADHYAY

  More Details Graphical Abstract Fulltext PDF

• Article ID 0063 Published: 24 June 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Computational study of NO + CO reaction on Pd(111) surface: effect of lattice sites on the adsorption and reactivity

  NAYANTHARA K JAYADEV SUDIPTA ROY ASHWANI K TIWARI

  More Details Graphical Abstract Fulltext PDF

• Article ID 0056 Published: 9 June 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Symmetry breaking of BNB (-,0,+): Analysis from non-adiabatic interaction

  RINTU MONDAL MANOSI DEBNATH DEBASIS MUKHOPADHYAY

  More Details Graphical Abstract Fulltext PDF

• Article ID 0054 Published: 30 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Analytical two-center one-electron overlap and exchange integrals for ¹Σ states: Lah number guided Coulomb Green function of H-like s-orbitals

  BHARTI KAPIL RAM KUNTAL HAZRA

  More Details Graphical Abstract Fulltext PDF

• Article ID 0051 Published: 29 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Nested Monte Carlo simulation of ionic systems with the primitive model using Debye-Huckel (DH) potential as an importance function and optimizing the DH potential with Kullback-Leibler divergence minimization

  RAKESH SRIVASTAVA PRADIPTA BANDYOPADHYAY

  More Details Graphical Abstract Fulltext PDF

• Article ID 0048 Published: 27 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Theoretical exploration of bare and oxygen-functionalized Ti₃C₂ clusters for catalytic NH3 production

  SOUGATA SAHA SOURAV GHOSHAL PRANAB SARKAR

  More Details Graphical Abstract Fulltext PDF

• Article ID 0049 Published: 27 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Photoisomerization of acetone via Rydberg excitation

  MONOJ SAMANTA INDRANI BHATTACHARYA PIYALI CHATTERJEE KOUSHIK MONDAL TAPAS CHAKRABORTY

  More Details Graphical Abstract Fulltext PDF

• Article ID 0047 Published: 24 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Photodissociation dynamics of HN₃ at 248 nm: a trajectory surface hopping study

  SUBHENDU GHOSH PRABHASH MAHATA BISWAJIT MAITI

  More Details Graphical Abstract Fulltext PDF

• Article ID 0046 Published: 20 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Electronic structure and reactivity of dehydrobenzo[n]annulene incorporated two-dimensional metal-organic frameworks

  SRINIVASU KANCHARLAPALLI

  More Details Graphical Abstract Fulltext PDF

• Article ID 0044 Published: 10 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Exciton transport in photosynthetic complex dimers

  ANIRBAN KARMAKARGAUTAM GANGOPADHYAY

  More Details Graphical Abstract Fulltext PDF

• Article ID 0043 Published: 10 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  External electric field as a catalyst for ammonia formation via reaction of N ₂ and N-heterocyclic carbene

  PRIYANKA YADAVPRADEEP KUMAR

  More Details Graphical Abstract Fulltext PDF

• Article ID 0041 Published: 10 May 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Corrections beyond coupled cluster singles and doubles through selected generalized rank-two operators: digital quantum simulation of strongly correlated systems

  DIPANJALI HALDERSONALDEEP HALDER DIBYENDU MONDAL CHAYAN PATRA ANISH CHAKRABORTY RAHUL MAITRA

  More Details Graphical Abstract Fulltext PDF

• Article ID 0038 Published: 28 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Structure and diffusion of active-passive binary mixtures in a singlefile

  TANWI DEBNATH SHUBHADIP NAYAK POULAMI BAG DEBAJYOTI DEBNATH PULAK KUMAR GHOSH

  More Details Graphical Abstract Fulltext PDF

• Article ID 0036 Published: 15 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Introduction to quantum thermodynamic cycles

  SAMARTH KUMAR NIKHIL GUPT SHUVADIP GHOSH ARNAB GHOSH

  More Details Graphical Abstract Fulltext PDF

• Article ID 0035 Published: 12 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Impurity effects on phase change in Lennard-Jones atomic clusters

  SANKAR GHORAI MINTU NANDI PINAKI CHAUDHURY

  More Details Graphical Abstract Fulltext PDF

• Article ID 0033 Published: 11 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Details of ozonolysis of catechol at high temperature and product energy distribution

  ANKITA AGARWAL AMIT KUMAR PAUL

  More Details Graphical Abstract Fulltext PDF

• Article ID 0032 Published: 6 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Control of anomericity and glycosidic linkage on the mechanics of polysaccharides

  SRUTHI PEESAPATI DURBA ROY

  More Details Graphical Abstract Fulltext PDF

• Article ID 0031 Published: 3 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Understanding the correlation of microscopic structure and macroscopic properties of multi-component glass through atomistic simulations

  POOJA SAHU MUSHARAF ALI S K SHENOY K T ARVIND A BANERJEE D SANJAY KUMAR MANOHAR S KISLAY BHATT

  More Details Graphical Abstract Fulltext PDF

• Article ID 0030 Published: 3 April 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Critical and scaling behavior of delayed bifurcations in nonlinear systems with dynamic disorder

  MOUPRIYA DAS DEB SHANKAR RAY

  More Details Graphical Abstract Fulltext PDF

• Article ID 0025 Published: 28 March 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Density matrix renormalization group (DMRG) for interacting spin chains and ladders

  DAYASINDHU DEY ASLAM PARVEJ SAMBUNATH DAS SUDIP KUMAR SAHA MANORANJAN KUMAR RAMASESHA S ZOLTAN G SOOS

  More Details Graphical Abstract Fulltext PDF

• Article ID 0022 Published: 25 March 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Artificial neural networks and their utility in fitting potential energy curves and surfaces and related problems

  RUPAYAN BISWAS UPAKARASAMY LOURDERAJ NARAYANASAMI SATHYAMURTHY

  More Details Graphical Abstract Fulltext PDF

• Article ID 0015 Published: 15 February 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Influence of impurity binding energy on the excitation dynamics of doped GaAs quantum dot: Role of noise

  SWARNAB DATTA MANAS GHOSH

  More Details Graphical Abstract Fulltext PDF

• Article ID 0012 Published: 13 February 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Prediction of interaction energy for rare gas dimers using machine learning approaches

  PAVAN KUMAR PEREPU BRIJESH KUMAR MISHRA ADITYA N PANDA

  More Details Graphical Abstract Fulltext PDF

• Article ID 0009 Published: 2 February 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  Understanding pH Tailored Photophysical Properties of a π-Conjugated Aryl Hydrazone-Derived Dye for Sensing Application

  RAKA AHMED ARUN K MANNA

  More Details Graphical Abstract Fulltext PDF

• Article ID 0001 Published: 21 December 2022 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

  BSi_nGe_4-n ⁺(n =0-2): prospective systems containing planar tetracoordinate boron (ptB)

  PRASENJIT DAS PRATIM KUMAR CHATTARAJ

  More Details Graphical Abstract Fulltext PDF