| Year |
Citation |
Score |
| 2023 |
Gorantla KR, Mallik BS. Copper Complex Catalyzed Two-Electron and Proton Shuttle Mechanism of O-O Bond Formation from DFT-Based Metadynamics Simulations. The Journal of Physical Chemistry. A. 127: 3788-3795. PMID 37094099 DOI: 10.1021/acs.jpca.3c00088 |
0.303 |
|
| 2023 |
Gorantla KR, Mallik BS. Three-Electron Two-Centered Bond and Single-Electron Transfer Mechanism of Water Splitting via a Copper-Bipyridine Complex. The Journal of Physical Chemistry. A. 127: 160-168. PMID 36594604 DOI: 10.1021/acs.jpca.2c07630 |
0.317 |
|
| 2022 |
Biswas A, Mallik BS. Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes. The Journal of Physical Chemistry. B. 127: 236-248. PMID 36575973 DOI: 10.1021/acs.jpcb.2c04391 |
0.365 |
|
| 2022 |
Biswas A, Mallik BS. Molecular Simulation-Guided Spectroscopy of Imidazolium-Based Ionic Liquids and Effects of Methylation on Ion-Cage and -Pair Dynamics. The Journal of Physical Chemistry. B. 126: 8838-8850. PMID 36264223 DOI: 10.1021/acs.jpcb.2c04901 |
0.411 |
|
| 2022 |
Biswas A, Mallik BS. Multiple Ensembles of the Hydrogen-bonded Network in Ethylammonium Nitrate versus Water from Vibrational Spectral Dynamics of SCN- Probe. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 35965410 DOI: 10.1002/cphc.202200497 |
0.496 |
|
| 2022 |
Biswas A, Mallik BS. Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N-H Vibrational Probe from FPMD Simulations. The Journal of Physical Chemistry. A. 126: 5134-5147. PMID 35900106 DOI: 10.1021/acs.jpca.2c03387 |
0.501 |
|
| 2022 |
Gorantla KR, Mallik BS. Non-heme oxoiron complexes as active intermediates in the water oxidation process with hydrogen/oxygen atom transfer reactions. Dalton Transactions (Cambridge, England : 2003). 51: 11899-11908. PMID 35876181 DOI: 10.1039/d2dt01295b |
0.306 |
|
| 2022 |
Biswas A, Mallik BS. Microheterogeneity-Induced Vibrational Spectral Dynamics of Aqueous 1-Alkyl-3-methylimidazolium Tetrafluoroborate Ionic Liquids of Different Cationic Chain Lengths. The Journal of Physical Chemistry. B. 126: 5523-5533. PMID 35833870 DOI: 10.1021/acs.jpcb.2c03561 |
0.35 |
|
| 2022 |
Gorantla KR, Mallik BS. Mechanistic Insights into Cobalt-Based Water Oxidation Catalysis by DFT-Based Molecular Dynamics Simulations. The Journal of Physical Chemistry. A. 126: 3301-3310. PMID 35593706 DOI: 10.1021/acs.jpca.2c01043 |
0.402 |
|
| 2021 |
Priyadarsini A, Mallik BS. Amphiphilicity of Intricate Layered Graphene/g-CN Nanosheets. The Journal of Physical Chemistry. B. 125: 11697-11708. PMID 34664957 DOI: 10.1021/acs.jpcb.1c05609 |
0.331 |
|
| 2021 |
Gorantla KR, Mallik BS. Mechanistic Insight into the O Evolution Catalyzed by Copper Complexes with Tetra- and Pentadentate Ligands. The Journal of Physical Chemistry. A. 125: 6461-6473. PMID 34282907 DOI: 10.1021/acs.jpca.1c06008 |
0.345 |
|
| 2021 |
Priyadarsini A, Mallik BS. Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorous. The Journal of Physical Chemistry. B. PMID 34213344 DOI: 10.1021/acs.jpcb.1c03344 |
0.342 |
|
| 2021 |
Biswas A, Mallik BS. Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals. The Journal of Physical Chemistry. B. PMID 34142827 DOI: 10.1021/acs.jpcb.1c04960 |
0.485 |
|
| 2021 |
Reddy TDN, Mallik BS. Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines. The Journal of Physical Chemistry. B. PMID 34010564 DOI: 10.1021/acs.jpcb.0c10658 |
0.473 |
|
| 2021 |
Priyadarsini A, Mallik BS. Insignificant Effect of Temperature on the Structure and Angular Jumps of Water near a Hydrophobic Cation. Acs Omega. 6: 8356-8364. PMID 33817496 DOI: 10.1021/acsomega.1c00091 |
0.449 |
|
| 2021 |
Biswas A, Mallik BS. Conformation-induced vibrational spectral dynamics of hydrogen peroxide and vicinal water molecules. Physical Chemistry Chemical Physics : Pccp. PMID 33710191 DOI: 10.1039/d0cp06028c |
0.538 |
|
| 2021 |
Gorantla KR, Mallik BS. Mechanism and Dynamics of Formation of Bisoxo Intermediates and O-O Bond in the Catalytic Water Oxidation Process. The Journal of Physical Chemistry. A. 125: 279-290. PMID 33370125 DOI: 10.1021/acs.jpca.0c09943 |
0.341 |
|
| 2021 |
Priyadarsini A, Mallik BS. Proton transfer from water to aromatic N-heterocyclic anions from DFT-MD simulations. Journal of Molecular Graphics & Modelling. 103: 107818. PMID 33333423 DOI: 10.1016/j.jmgm.2020.107818 |
0.393 |
|
| 2020 |
Dasari S, Mallik BS. Conformational dynamics of amyloid-β (16-22) peptide in aqueous ionic liquids. Rsc Advances. 10: 33248-33260. PMID 35515066 DOI: 10.1039/d0ra06609e |
0.8 |
|
| 2020 |
Reddy TDN, Mallik BS. Nanostructure domains, voids, and low-frequency spectra in binary mixtures of ,-dimethylacetamide and ionic liquids with varying cationic size. Rsc Advances. 10: 1811-1827. PMID 35494691 DOI: 10.1039/c9ra09041j |
0.324 |
|
| 2020 |
Biswas A, Mallik BS. Conformational dynamics of aqueous hydrogen peroxide from first principles molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 33295373 DOI: 10.1039/d0cp05451h |
0.512 |
|
| 2020 |
Biswas A, Dasari S, Mallik BS. Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations. The Journal of Physical Chemistry. B. PMID 33191737 DOI: 10.1021/acs.jpcb.0c05866 |
0.835 |
|
| 2020 |
Biswas A, Mallik BS. Ultrafast Aqueous Dynamics in Concentrated Electrolytic Solutions of Lithium Salt and Ionic Liquid. The Journal of Physical Chemistry. B. PMID 33105991 DOI: 10.1021/acs.jpcb.0c06221 |
0.487 |
|
| 2020 |
Dasari S, Mallik BS. Conformational Free Energy Landscapes of Alanine Dipeptide in Hydrated Ionic Liquids from Enhanced Sampling Methods. The Journal of Physical Chemistry. B. PMID 32666802 DOI: 10.1021/Acs.Jpcb.0C05629 |
0.809 |
|
| 2020 |
Reddy TDN, Mallik BS. Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids. The Journal of Physical Chemistry. B. PMID 32644816 DOI: 10.1021/Acs.Jpcb.0C00577 |
0.405 |
|
| 2020 |
Priyadarsini A, Dasari S, Mallik BS. Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-dispersion-based Molecular Dynamics Study. The Journal of Physical Chemistry. A. PMID 32574045 DOI: 10.1021/Acs.Jpca.0C02909 |
0.851 |
|
| 2020 |
Reddy TDN, Mallik BS. Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study. The Journal of Physical Chemistry. B. PMID 32452686 DOI: 10.1021/Acs.Jpcb.0C01388 |
0.519 |
|
| 2020 |
Reddy TDN, Mallik BS. Structure and Conformational Response of Pure and Lithium-Doped Ionic Liquids to Pressure Alterations From Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 32125850 DOI: 10.1021/Acs.Jpcb.9B10530 |
0.399 |
|
| 2020 |
Reddy TDN, Mallik BS. Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation analysis. Physical Chemistry Chemical Physics : Pccp. PMID 31984978 DOI: 10.1039/C9Cp06796E |
0.44 |
|
| 2020 |
Priyadarsini A, Biswas A, Chakraborty D, Mallik BS. Structural and Thermophysical Anomalies of Liquid Water: A Tale of Molecules in the Instantaneous Low and High-Density Regions. The Journal of Physical Chemistry. B. PMID 31961684 DOI: 10.1021/Acs.Jpcb.9B11596 |
0.526 |
|
| 2020 |
Gorantla KR, Mallik BS. Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO by Ionic Entities. The Journal of Physical Chemistry. A. 124: 836-848. PMID 31948236 DOI: 10.1021/Acs.Jpca.9B06817 |
0.456 |
|
| 2020 |
Dasari S, Mallik BS. Conformational dynamics of amyloid-β (16–22) peptide in aqueous ionic liquids Rsc Advances. 10: 33248-33260. DOI: 10.1039/D0Ra06609E |
0.806 |
|
| 2020 |
Biswas A, Mallik BS. Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell Rsc Advances. 10: 6658-6670. DOI: 10.1039/C9Ra10521B |
0.578 |
|
| 2020 |
Reddy TDN, Mallik BS. Nanostructure domains, voids, and low-frequency spectra in binary mixtures of N,N-dimethylacetamide and ionic liquids with varying cationic size Rsc Advances. 10: 1811-1827. DOI: 10.1039/C9Ra09041J |
0.433 |
|
| 2020 |
Gorantla KR, Mallik BS. Iron Complex as a Water-Oxidizing Catalyst: Free-Energy Barriers, Proton-Coupled Electron Transfer, Spin Dynamics, and Role of Water Molecules in the Reaction Mechanism Journal of Physical Chemistry C. 124: 205-218. DOI: 10.1021/Acs.Jpcc.9B10378 |
0.346 |
|
| 2020 |
Kartha TR, Mallik BS. Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium ion batteries and supercapacitors Materials Today Communications. 25: 101588. DOI: 10.1016/J.Mtcomm.2020.101588 |
0.417 |
|
| 2020 |
Biswas S, Mallik BS. Differing preferential ion binding to the peptide bond in ionic environment from classical and first principles molecular dynamics simulations Journal of Molecular Liquids. 114257. DOI: 10.1016/J.Molliq.2020.114257 |
0.834 |
|
| 2020 |
Biswas S, Mallik BS. Solvent-mediated dynamics and stretching profile of amide modes: QM/MM simulations of N-methylacetamide in ionic and various molecular liquids Journal of Molecular Liquids. 114202. DOI: 10.1016/J.Molliq.2020.114202 |
0.832 |
|
| 2020 |
Dasari S, Mallik BS. Ion-induced free energy landscapes of Aβ33–42 peptide dimer in wet ionic liquids Journal of Molecular Liquids. 318: 114026. DOI: 10.1016/J.Molliq.2020.114026 |
0.809 |
|
| 2020 |
Kartha TR, Mallik BS. Revisiting LiClO4 as an electrolyte for Li-ion battery: Effect of aggregation behavior on ion-pairing dynamics and conductance Journal of Molecular Liquids. 302: 112536. DOI: 10.1016/J.Molliq.2020.112536 |
0.351 |
|
| 2020 |
Biswas A, Mallik BS. Structure and stretching dynamics of water molecules around an amphiphilic amide from FPMD simulations: A case study of N,N-dimethylformamide Journal of Molecular Liquids. 302: 112524. DOI: 10.1016/J.Molliq.2020.112524 |
0.629 |
|
| 2020 |
Reddy TDN, Mallik BS. Reciprocity between ion-dipole and hydrogen bond interactions in the binary mixtures of N,N-Dimethylformamide with ionic liquids Journal of Molecular Liquids. 301: 112487. DOI: 10.1016/J.Molliq.2020.112487 |
0.5 |
|
| 2020 |
Dasari S, Mallik BS. Solubility and solvation free energy of a cardiovascular drug, LASSBio-294, in ionic liquids: A computational study Journal of Molecular Liquids. 301: 112449. DOI: 10.1016/J.Molliq.2020.112449 |
0.816 |
|
| 2020 |
Biswas S, Mallik BS. Aqueous hydroxyl group as the vibrational probe to access the hydrophobicity of amide derivatives Journal of Molecular Liquids. 301: 112395. DOI: 10.1016/J.Molliq.2019.112395 |
0.832 |
|
| 2020 |
Biswas S, Mallik BS. Probing the Vibrational Dynamics of Amide Bands of N-methylformamide, N, N-dimethylacetamide, and N-methylacetamide in Water Computational and Theoretical Chemistry. 1190: 113001. DOI: 10.1016/J.Comptc.2020.113001 |
0.778 |
|
| 2020 |
Reddy TDN, Mallik BS. Hydration behavior of protic ionic pair of methyl ammonium formate: A comparative molecular dynamics simulation study with their conjugate neutral forms Computational and Theoretical Chemistry. 1172: 112663. DOI: 10.1016/J.Comptc.2019.112663 |
0.594 |
|
| 2020 |
Biswas S, Mallik BS. Negligible Effect on the Structure and Vibrational Spectral Dynamics of Water Molecules Near Hydrophobic Solutes Chemistryselect. 5: 11549-11559. DOI: 10.1002/SLCT.202002449 |
0.788 |
|
| 2019 |
Gupta R, Kartha TR, Mallik BS. Solvation Structure and Dynamics of Alkali Metal Halides in an Ionic Liquid from Classical Molecular Dynamics Simulations. Acs Omega. 4: 19556-19564. PMID 31788585 DOI: 10.1021/acsomega.9b01672 |
0.351 |
|
| 2019 |
Biswas A, Priyadarsini A, Mallik BS. Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation. The Journal of Physical Chemistry. B. PMID 31545605 DOI: 10.1021/Acs.Jpcb.9B05466 |
0.635 |
|
| 2019 |
Biswas S, Mallik BS. Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules. The Journal of Physical Chemistry. B. PMID 31018092 DOI: 10.1021/Acs.Jpcb.9B00271 |
0.798 |
|
| 2019 |
Biswas S, Mallik BS. Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of Aqueous Solution of Tetrafluoroborate. The Journal of Physical Chemistry. B. PMID 30759344 DOI: 10.1021/Acs.Jpcb.9B00069 |
0.839 |
|
| 2019 |
Aashish T, Mallik BS. Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase Journal of Physical Chemistry C. 123: 25015-25024. DOI: 10.1021/Acs.Jpcc.9B04160 |
0.342 |
|
| 2018 |
Dasari S, Mallik BS. Biosolvation Nature of Ionic Liquids: Molecular Dynamics Simulation of Methylated Nucleobases in Hydrated 1-Ethyl-3-methylimidazolium Acetate. Acs Omega. 3: 8344-8354. PMID 31458966 DOI: 10.1021/acsomega.8b01231 |
0.833 |
|
| 2018 |
Biswas S, Chakraborty D, Mallik BS. Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study. Acs Omega. 3: 2010-2017. PMID 31458509 DOI: 10.1021/acsomega.7b01996 |
0.8 |
|
| 2018 |
Dasari S, Mallik BS. Nondiffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate. The Journal of Physical Chemistry. B. 122: 9738-9746. PMID 30272452 DOI: 10.1021/Acs.Jpcb.8B06372 |
0.823 |
|
| 2018 |
Dasari S, Mallik BS. Association of Nucleobases in Hydrated Ionic Liquid from Biased Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. 122: 9635-9645. PMID 30260229 DOI: 10.1021/Acs.Jpcb.8B05778 |
0.836 |
|
| 2018 |
Kumar G, Kartha TR, Mallik BS. Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion Diffusion The Journal of Physical Chemistry C. 122: 26315-26325. DOI: 10.1021/Acs.Jpcc.8B06581 |
0.381 |
|
| 2017 |
Thummuru DNR, Mallik BS. Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids. The Journal of Physical Chemistry. A. 121: 8097-8107. PMID 28945094 DOI: 10.1021/Acs.Jpca.7B05995 |
0.57 |
|
| 2017 |
Reddy TD, Mallik BS. Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization. Physical Chemistry Chemical Physics : Pccp. PMID 28379243 DOI: 10.1039/C6Cp08884H |
0.519 |
|
| 2017 |
Biswas S, Mallik BS. Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform. Physical Chemistry Chemical Physics : Pccp. PMID 28357425 DOI: 10.1039/C7Cp00412E |
0.811 |
|
| 2017 |
Biswas S, Mallik BS. Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations Chemistryselect. 2: 74-83. DOI: 10.1002/SLCT.201601391 |
0.745 |
|
| 2016 |
Biswas S, Mallik BS. A delicate case of unidirectional proton transfer from water to an aromatic heterocyclic anion. Physical Chemistry Chemical Physics : Pccp. PMID 27766328 DOI: 10.1039/C6Cp05953H |
0.789 |
|
| 2016 |
Biswas S, Mallik BS. Proton transfer from water to anion: Free energy profile from first principles metadynamics simulations Journal of Molecular Liquids. 219: 810-814. DOI: 10.1016/J.Molliq.2016.04.029 |
0.796 |
|
| 2016 |
Biswas S, Dasgupta T, Mallik BS. Proton transfer from water to ketyl radical anion: Assessment of critical size of hydrated cluster and free energy barrier in solution from first principles simulations Chemical Physics. 477: 46-51. DOI: 10.1016/J.Chemphys.2016.08.022 |
0.492 |
|
| 2015 |
Biswas S, Mallik BS. Aqueous solvation of an amide molecule from first principles molecular simulations: Structure, hydrogen bond dynamics and spectral signature Journal of Molecular Liquids. 212: 941-946. DOI: 10.1016/J.Molliq.2015.11.005 |
0.832 |
|
| 2014 |
Chakraborty D, Mallik BS, Chandra A. An ab Initio Molecular Dynamics Study of Water-Carbon Tetrachloride Liquid-Liquid Interface: Nature of Interfacial Structure, Hydrogen Bonds and Dynamics Current Science. 106: 1207-1218. DOI: 10.18520/Cs/V106/I9/1207-1218 |
0.748 |
|
| 2014 |
Biswas S, Mallik BS. Effects of Temperature on the Structure and Dynamics of Aqueous Mixtures of N,N-Dimethylformamide Journal of Chemical & Engineering Data. 59: 3250-3257. DOI: 10.1021/Je5002544 |
0.815 |
|
| 2013 |
Karmakar A, Choudhuri JR, Yadav VK, Mallik BS, Chandra A. A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells Chemical Physics. 412: 13-21. DOI: 10.1016/J.Chemphys.2012.11.007 |
0.821 |
|
| 2012 |
Mallik BS, Kuo IF, Fried LE, Siepmann JI. Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study. Physical Chemistry Chemical Physics : Pccp. 14: 4884-90. PMID 22382355 DOI: 10.1039/C2Cp22325B |
0.641 |
|
| 2012 |
Choudhuri JR, Yadav VK, Karmakar A, Mallik BS, Chandra A. A first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion Pure and Applied Chemistry. 85: 27-40. DOI: 10.1351/Pac-Con-12-05-09 |
0.818 |
|
| 2012 |
MALLIK BS, CHANDRA A. Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study# Journal of Chemical Sciences. 124: 215-221. DOI: 10.1007/S12039-012-0219-3 |
0.747 |
|
| 2011 |
Mallik BS, Chandra A. An ab initio molecular dynamics study of supercritical aqueous ionic solutions: Hydrogen bonding, rotational dynamics and vibrational spectral diffusion Chemical Physics. 387: 48-55. DOI: 10.1016/J.Chemphys.2011.06.031 |
0.757 |
|
| 2010 |
Mallik BS, Siepmann JI. Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid. The Journal of Physical Chemistry. B. 114: 12577-84. PMID 20843003 DOI: 10.1021/Jp104261H |
0.655 |
|
| 2008 |
Mallik BS, Chandra A. Vibrational spectral diffusion in supercritical D2O from first principles: an interplay between the dynamics of hydrogen bonds, dangling OD groups, and inertial rotation. The Journal of Physical Chemistry. A. 112: 13518-27. PMID 19093822 DOI: 10.1021/Jp808089Q |
0.719 |
|
| 2008 |
Mallik BS, Semparithi A, Chandra A. A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl(-) ions. The Journal of Chemical Physics. 129: 194512. PMID 19026071 DOI: 10.1063/1.3006032 |
0.747 |
|
| 2008 |
Mallik BS, Semparithi A, Chandra A. Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles. The Journal of Physical Chemistry. A. 112: 5104-12. PMID 18491881 DOI: 10.1021/Jp801405A |
0.729 |
|
| 2008 |
Mallik BS, Chandra A. An ab initio molecular dynamics study of the frequency dependence of rotational motion in liquid water Journal of Molecular Liquids. 143: 31-34. DOI: 10.1016/J.Molliq.2008.04.015 |
0.706 |
|
| 2006 |
Mallik BS, Chandra A. Hydrogen bond and residence dynamics of ion-water and water-water pairs in supercritical aqueous ionic solutions: dependence on ion size and density. The Journal of Chemical Physics. 125: 234502. PMID 17190562 DOI: 10.1063/1.2403867 |
0.724 |
|
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