Rajarshi Chakrabarti - Related publications

2013- Indian Institute of Technology Bombay, India 
Statistical Mechanics, Polymer Physics, Theoretical Physical Chemistry, Soft Matter, Biophysics
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Park J, Ramírez-Hernández A, Thapar V, Hur SM. Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation. Polymers. 13. PMID 33808863 DOI: 10.3390/polym13060953   
2021 Mei B, Zhou Y, Schweizer KS. Experimental test of a predicted dynamics-structure-thermodynamics connection in molecularly complex glass-forming liquids. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33903245 DOI: 10.1073/pnas.2025341118   
2021 Oestereich M, Gauss J, Diezemann G. Force probe simulations using an adaptive resolution scheme. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 33. PMID 33690183 DOI: 10.1088/1361-648X/abed18   
2021 White RP, Lipson JEG. A Simple New Way To Account for Free Volume in Glassy Dynamics: Model-Free Estimation of the Close-Packed Volume from Data. The Journal of Physical Chemistry. B. PMID 33861608 DOI: 10.1021/acs.jpcb.1c01620   
2021 Pechlaner M, Oostenbrink C, van Gunsteren WF. On the use of multiple-time-step algorithms to save computing effort in molecular dynamics simulations of proteins. Journal of Computational Chemistry. PMID 33951201 DOI: 10.1002/jcc.26541   
2021 Shen Z, Ma J, Carrillo JY, Chen WR, Sumpter BG, Wang Y. Spatiotemporal mapping of mesoscopic liquid dynamics. Physical Review. E. 103: 022609. PMID 33736070 DOI: 10.1103/PhysRevE.103.022609   
2021 Nam KH. Molecular Dynamics-From Small Molecules to Macromolecules. International Journal of Molecular Sciences. 22. PMID 33916359 DOI: 10.3390/ijms22073761   
2021 Bailey MLP, Yan H, Surovtsev I, Williams JF, King MC, Mochrie SGJ. Covariance distributions in single particle tracking. Physical Review. E. 103: 032405. PMID 33862686 DOI: 10.1103/PhysRevE.103.032405   
2021 Baptista LA, Dutta RC, Sevilla M, Heidari M, Potestio R, Kremer K, Cortes-Huerto R. Density-Functional-Theory Approach to the Hamiltonian Adaptive Resolution Simulation Method. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33690194 DOI: 10.1088/1361-648X/abed1d   
2021 Piskulich ZA, Thompson WH. Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water. Journal of Chemical Theory and Computation. PMID 33819026 DOI: 10.1021/acs.jctc.0c01217   
2021 Bazak JD, Wong AR, Duanmu K, Han KS, Reed D, Murugesan V. Concentration-Dependent Solvation Structure and Dynamics of Aqueous Sulfuric Acid Using Multinuclear NMR and DFT. The Journal of Physical Chemistry. B. PMID 33970627 DOI: 10.1021/acs.jpcb.1c01177   
2021 Karnes JJ, Benjamin I. Deconstructing the Local Intermolecular Ordering and Dynamics of Liquid Chloroform and Bromoform. The Journal of Physical Chemistry. B. 125: 3629-3637. PMID 33792320 DOI: 10.1021/acs.jpcb.0c10407   
2021 Peerless JS, Kwansa AL, Hawkins BS, Smith RC, Yingling YG. Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning Model. Journal of Chemical Information and Modeling. PMID 33729778 DOI: 10.1021/acs.jcim.0c01204   
2021 Böselt L, Thürlemann M, Riniker S. Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems. Journal of Chemical Theory and Computation. PMID 33818085 DOI: 10.1021/acs.jctc.0c01112   
2021 Li B, Daoulas K, Schmid F. Dynamic coarse-graining of polymer systems using mobility functions. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33690176 DOI: 10.1088/1361-648X/abed1b   
2021 Li B, Daoulas K, Schmid F. Dynamic coarse-graining of polymer systems using mobility functions. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33690176 DOI: 10.1088/1361-648X/abed1b   
2021 Bashir S, Ramzan M, Chung JD, Chu YM, Kadry S. Analyzing the impact of induced magnetic flux and Fourier's and Fick's theories on the Carreau-Yasuda nanofluid flow. Scientific Reports. 11: 9230. PMID 33927211 DOI: 10.1038/s41598-021-87831-6   
2021 Zhai Y, Luo P, Nagao M, Nakajima K, Kikuchi T, Kawakita Y, Kienzle PA, Z Y, Faraone A. Relevance of hydrogen bonded associates to the transport properties and nanoscale dynamics of liquid and supercooled 2-propanol. Physical Chemistry Chemical Physics : Pccp. 23: 7220-7232. PMID 33876082 DOI: 10.1039/d0cp05481j   
2021 Harrelson TF, Dettmann M, Scherer C, Andrienko D, Moulé AJ, Faller R. Computing inelastic neutron scattering spectra from molecular dynamics trajectories. Scientific Reports. 11: 7938. PMID 33846390 DOI: 10.1038/s41598-021-86771-5   
2021 Zhai Y, Martys NS, George WL, Curtis JE, Nayem J, Z Y, Liu Y. Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation. Structural Dynamics (Melville, N.Y.). 8: 024102. PMID 33869662 DOI: 10.1063/4.0000086   
2021 Lavagnini E, Cook JL, Warren PB, Hunter CA. Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly. The Journal of Physical Chemistry. B. 125: 3942-3952. PMID 33848165 DOI: 10.1021/acs.jpcb.1c00480   
2021 Shao C, Ong WL, Shiomi J, McGaughey AJH. Nanoconfinement between Graphene Walls Suppresses the Near-Wall Diffusion of the Ionic Liquid [BMIM][PF]. The Journal of Physical Chemistry. B. PMID 33885322 DOI: 10.1021/acs.jpcb.1c02562   
2021 Jameson G, Brüschweiler R. NMR Spin Relaxation Theory of Biomolecules Undergoing Highly Asymmetric Exchange with Large Interaction Partners. Journal of Chemical Theory and Computation. PMID 33749261 DOI: 10.1021/acs.jctc.1c00086   
2021 Tabe H, Kobayashi K, Fujii H, Watanabe M. Molecular dynamics study on characteristics of reflection and condensation molecules at vapor-liquid equilibrium state. Plos One. 16: e0248660. PMID 33725026 DOI: 10.1371/journal.pone.0248660   
2021 Clavier G, Blaak R, Dequidt A, Goujon F, Devémy J, Latour B, Garruchet S, Martzel N, Munch É, Malfreyt P. Assessing the derivation of time parameters from branched polymer coarse-grain model. The Journal of Chemical Physics. 154: 124901. PMID 33810686 DOI: 10.1063/5.0039843   
2021 Li S, Deng B, Grinthal A, Schneider-Yamamura A, Kang J, Martens RS, Zhang CT, Li J, Yu S, Bertoldi K, Aizenberg J. Liquid-induced topological transformations of cellular microstructures. Nature. 592: 386-391. PMID 33854248 DOI: 10.1038/s41586-021-03404-7   
2021 Sha M, Yamada SA, Fayer MD. Orientational Pair Correlations and Local Structure of Benzonitrile from Molecular Dynamics Simulations with Comparisons to Experiments. The Journal of Physical Chemistry. B. PMID 33730488 DOI: 10.1021/acs.jpcb.0c11148   
2021 Hou H, Wang B. An Optimized Force Field for Vapor-Liquid Equilibria and Molecular Dynamics Simulations of Eco-Friendly Dielectric Fluid Perfluoronitriles. The Journal of Physical Chemistry. B. PMID 33905648 DOI: 10.1021/acs.jpcb.1c01786   
2021 Boltz HH, Sirbu A, Stelzer N, Lohse MJ, Schütte C, Annibale P. Quantitative spectroscopy of single molecule interaction times. Optics Letters. 46: 1538-1541. PMID 33793480 DOI: 10.1364/OL.413030   
2021 Lundin F, Hansen HW, Adrjanowicz K, Frick B, Rauber D, Hempelmann R, Shebanova O, Niss K, Matic A. Pressure and Temperature Dependence of Local Structure and Dynamics in an Ionic Liquid. The Journal of Physical Chemistry. B. 125: 2719-2728. PMID 33656344 DOI: 10.1021/acs.jpcb.1c00147   
2021 Li YW, Wei LLY, Paoluzzi M, Ciamarra MP. Softness, anomalous dynamics, and fractal-like energy landscape in model cell tissues. Physical Review. E. 103: 022607. PMID 33736043 DOI: 10.1103/PhysRevE.103.022607   
2021 Flachmueller A, Mecking S, Peter C. Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33857931 DOI: 10.1088/1361-648X/abf881   
2021 Avanzini F, Penocchio E, Falasco G, Esposito M. Nonequilibrium thermodynamics of non-ideal chemical reaction networks. The Journal of Chemical Physics. 154: 094114. PMID 33685183 DOI: 10.1063/5.0041225   
2021 Mitra S, Sharma VK, Mukhopadhyay R. Diffusion of Confined Fluids in Microporous Zeolites and Clay Materials. Reports On Progress in Physics. Physical Society (Great Britain). PMID 33740783 DOI: 10.1088/1361-6633/abf085   
2021 Glass WG, Essex JW, Fraternali F, Gebbie-Rayet J, Marzuoli I, Samways ML, Biggin PC, Khalid S. Coarse-Grained Molecular Dynamics Simulations of Membrane Proteins: A Practical Guide. Methods in Molecular Biology (Clifton, N.J.). 2302: 253-273. PMID 33877632 DOI: 10.1007/978-1-0716-1394-8_14   
2021 Maffioli L, Clisby N, Frascoli F, Todd BD. The phase space distribution of confined fluids under shear is not fractal. The Journal of Chemical Physics. 154: 094116. PMID 33685171 DOI: 10.1063/5.0039192   
2021 Preston RJ, Gelin MF, Kosov DS. First-passage time theory of activated rate chemical processes in electronic molecular junctions. The Journal of Chemical Physics. 154: 114108. PMID 33752339 DOI: 10.1063/5.0045652   
2021 Zhu Y, Chapman WG. Phase behavior and percolation in mixed patchy colloids. The Journal of Chemical Physics. 154: 134901. PMID 33832229 DOI: 10.1063/5.0039287   
2021 Chae MK, Lee NK, Johner A, Park JM. The Measurement of Information and Free Energy in Mechanical-Force-Driven Coil-Globule Transitions. The Journal of Physical Chemistry. B. PMID 33973787 DOI: 10.1021/acs.jpcb.1c01119   
2021 Kumar V, Sai GM, Verma R, Mitchell-Koch KR, Ray D, Aswal VK, Thareja P, Kuperkar K, Bahadur P. Tuning Cationic Micelle Properties with an Antioxidant Additive: A Molecular Perspective. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 33843215 DOI: 10.1021/acs.langmuir.1c00290   
2021 Cats P, Evans R, Härtel A, van Roij R. Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations. The Journal of Chemical Physics. 154: 124504. PMID 33810662 DOI: 10.1063/5.0039619   
2021 Kim YL, Han Y, Evans JW, Gordon MS. Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane. The Journal of Physical Chemistry. A. PMID 33861600 DOI: 10.1021/acs.jpca.1c01865   
2021 Yoshida S, Schmid W, Vo N, Calabrase W, Kisley L. Computationally-efficient spatiotemporal correlation analysis super-resolves anomalous diffusion. Optics Express. 29: 7616-7629. PMID 33726259 DOI: 10.1364/OE.416465   
2021 Mondal N, Chaudhuri A, Bakli C, Chakraborty S. Upstream events dictate interfacial slip in geometrically converging nanopores. The Journal of Chemical Physics. 154: 164709. PMID 33940837 DOI: 10.1063/5.0050317   
2021 Luo K, Subhash G, Spearot DE. On shockwave propagation and attenuation in poly(ethylene glycol) diacrylate hydrogels. Journal of the Mechanical Behavior of Biomedical Materials. 118: 104423. PMID 33752092 DOI: 10.1016/j.jmbbm.2021.104423   
2021 Song J, Wan M, Yang Y, Gao L, Fang W. Development of accurate coarse-grained force fields for weakly polar groups by an indirect parameterization strategy. Physical Chemistry Chemical Physics : Pccp. PMID 33720253 DOI: 10.1039/d1cp00032b   
2021 Jia D, Muthukumar M. Theory of Charged Gels: Swelling, Elasticity, and Dynamics. Gels (Basel, Switzerland). 7. PMID 33919122 DOI: 10.3390/gels7020049   
2021 Bhandari P, Malik V, Kumar D, Schechter M. Relaxation dynamics of the three-dimensional Coulomb glass model. Physical Review. E. 103: 032150. PMID 33862762 DOI: 10.1103/PhysRevE.103.032150   
2021 Nardelli F, Martini F, Carignani E, Rossi E, Borsacchi S, Cettolin M, Susanna A, Arimondi M, Giannini L, Geppi M, Calucci L. Glassy and Polymer Dynamics of Elastomers by H-Field-Cycling NMR Relaxometry: Effects of Fillers. The Journal of Physical Chemistry. B. PMID 33885314 DOI: 10.1021/acs.jpcb.1c00885   
2021 Rampino S, Zerbetto M, Polimeno A. Stochastic Modelling of C NMR Spin Relaxation Experiments in Oligosaccharides. Molecules (Basel, Switzerland). 26. PMID 33919330 DOI: 10.3390/molecules26092418