Bhabani S. Mallik

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AMALENDU CHANDRAIndian Institute of Technology KanpurVerified email at iitk.ac.in
Sohag BiswasPostDoc, Chemical and Environmental Engineering, University of California, Riverside, USAVerified email at ucr.edu
Adyasa PriyadarsiniPh.D.Verified email at iith.ac.in
Tarun K. PandaProfessor, Department of Chemistry, IIT HyderabadVerified email at chy.iith.ac.in
Debashree ChakrabortyResearch Scholar, University of British ColumbiaVerified email at ibpc.fr
G SatyanarayanaProfessorVerified email at iith.ac.in
J. Ilja SiepmannDepts. of Chemistry and of Chem. Eng. & Mats. Sci. and Chemical Theory Center, U. MinnesotaVerified email at umn.edu
Vivek Kumar YadavAssistant Professor of Chemistry, University of Allahabad (UoA), IndiaVerified email at allduniv.ac.in
Jyoti Roy ChoudhuriSearch Results Web result with site links Visvesvaraya Technological UniversityVerified email at bmsit.in
Anwesa KarmakarAssistant Professor (Visting), The University of AkronVerified email at uakron.edu
Dr. Ramesh PerlaCorey PharmaceuticalsVerified email at coreypharmaceuticals.com
Chinnabattigalla SreenivasuluArgonne National Laboratory/University of Illinois Chicago, USAVerified email at iith.ac.in
Dr. Sharada Duddu S.Associate Professor, Department of Chemistry, IIT HyderabadVerified email at iith.ac.in
Murugan ArumugavelSai Life Sciences LtdVerified email at sailife.com
Nabakrushna BeheraSambalpur UniversityVerified email at suniv.ac.in
Dr Purnendu ParhiAssociate Professor in ChemistryVerified email at ravenshawuniversity.ac.in
Marc HirschmannUniversity of MinnesotaVerified email at umn.edu
Dhwani KansalResearch ScientistVerified email at chemistry.msu.edu

Bhabani S. Mallik

Professor, Department of Chemistry, Indian Institute of Technology Hyderabad

Verified email at chy.iith.ac.in - Homepage

Computational Chemistry


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Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles BS Mallik, A Semparithi, A Chandra The Journal of Physical Chemistry A 112 (23), 5104-5112, 2008	142	2008
A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl− ions BS Mallik, A Semparithi, A Chandra The Journal of chemical physics 129 (19), 2008	114	2008
Hydrogen bond and residence dynamics of ion–water and water–water pairs in supercritical aqueous ionic solutions: Dependence on ion size and density BS Mallik, A Chandra The Journal of chemical physics 125 (23), 2006	83	2006
Vibrational Spectral Diffusion in Supercritical D₂O from First Principles: An Interplay between the Dynamics of Hydrogen Bonds, Dangling OD Groups, and Inertial … BS Mallik, A Chandra The Journal of Physical Chemistry A 112 (51), 13518-13527, 2008	43	2008
Iron promoted C3–H nitration of 2 H-indazole: direct access to 3-nitro-2 H-indazoles A Murugan, KR Gorantla, BS Mallik, DS Sharada Organic & Biomolecular Chemistry 16 (28), 5113-5118, 2018	42	2018
Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid BS Mallik, JI Siepmann The Journal of Physical Chemistry B 114 (39), 12577-12584, 2010	42	2010
Solubility and solvation free energy of a cardiovascular drug, LASSBio-294, in ionic liquids: A computational study S Dasari, BS Mallik Journal of Molecular Liquids 301, 112449, 2020	36	2020
Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization TDN Reddy, BS Mallik Physical Chemistry Chemical Physics 19 (16), 10358-10370, 2017	36	2017
Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids DNR Thummuru, BS Mallik The Journal of Physical Chemistry A 112 (42), 8097–8107, 2017	33	2017
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 JR Choudhuri, VK Yadav, A Karmakar, BS Mallik, A Chandra Pure and Applied Chemistry 85 (1), 27-40, 2012	29	2012
Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium ion batteries and supercapacitors TR Kartha, BS Mallik Materials Today Communications 25, 101588, 2020	27	2020
Interstitial voids and resultant density of liquid water: a first-principles molecular dynamics study S Biswas, D Chakraborty, BS Mallik ACS omega 3 (2), 2010-2017, 2018	25	2018
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 … G Kumar, TR Kartha, BS Mallik The Journal of Physical Chemistry C 122 (46), 26315–26325, 2018	25	2018
Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation … TDN Reddy, BS Mallik Physical Chemistry Chemical Physics 22 (6), 3466-3480, 2020	24	2020
Dynamics and spectral response of water molecules around tetramethylammonium cation A Biswas, A Priyadarsini, BS Mallik The Journal of Physical Chemistry B 123 (41), 8753-8766, 2019	24	2019
An ab initio molecular dynamics study of the frequency dependence of rotational motion in liquid water BS Mallik, A Chandra Journal of Molecular Liquids 143 (1), 31-34, 2008	23	2008
Ultrafast vibrational spectroscopy of aqueous solution of methylamine from first principles MD simulations S Biswas, BS Mallik ChemistrySelect 2 (1), 74-83, 2017	22	2017
Effects of Temperature on the Structure and Dynamics of Aqueous Mixtures of N,N-Dimethylformamide S Biswas, BS Mallik Journal of Chemical & Engineering Data 59 (10), 3250-3257, 2014	22	2014
Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study^# BS Mallik, A Chandra Journal of Chemical Sciences 124, 215-221, 2012	22	2012
Structural and thermophysical anomalies of liquid water: A tale of molecules in the instantaneous low-and high-density regions A Priyadarshini, A Biswas, D Chakraborty, BS Mallik The Journal of Physical Chemistry B 124 (6), 1071-1081, 2020	21	2020

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