G. Kamath

发表

Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes.

S. Sankaranarayanan, Mehdi Shakourian-Fard, G. Kamath, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

CHARMM Additive All-Atom Force Field for Acyclic Carbohydrates and Inositol.

Alexander D. MacKerell, Ganesh Kamath, Olgun Guvench, 2008, Journal of chemical theory and computation.

Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes.

Zhang Jiang, Sanket A. Deshmukh, Ganesh Kamath, 2015, Nature materials.

Trends in Physisorption of Ionic Liquids on Boron-Nitride Sheets

Mehdi Shakourian-Fard, G. Kamath, Z. Jamshidi, 2014 .

Mie Potentials for Phase Equilibria: Application to Alkenes

G. Kamath, J. Potoff, 2014 .

Biomolecular simulations with the transferable potentials for phase equilibria: extension to phospholipids.

G. Kamath, J. Potoff, N. Bhatnagar, 2013, The journal of physical chemistry. B.

Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.

Ganesh Kamath, G. Kamath, J. Potoff, 2012, The Journal of chemical physics.

Monte Carlo predictions of phase equilibria and structure for dimethyl ether + sulfur dioxide and dimethyl ether + carbon dioxide.

G. Kamath, G. Baker, J. Potoff, 2012, The Journal of chemical physics.

Application of TraPPE-UA force field for determination of vapor–liquid equilibria of carboxylate esters

G. Kamath, J. Potoff, J. Robinson, 2006 .

Meta-Hybrid Density Functional Theory Study of Adsorption of Imidazolium- and Ammonium-Based Ionic Liquids on Graphene Sheet

Mehdi Shakourian-Fard, G. Kamath, Z. Jamshidi, 2015 .

Perovskite nickelates as bio-electronic interfaces

Kaushik Roy, Gobinda Saha, Hua Zhou, 2019, Nature Communications.

The effect of ionic liquid adsorption on the electronic and optical properties of fluorographene nanosheets

John F. Trant, Mehdi Shakourian-Fard, G. Kamath, 2018, Journal of Molecular Liquids.

On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations

M. Levitt, B. Fain, R. Kornberg, 2018, Proceedings of the National Academy of Sciences.

Non-equilibrium effects evidenced by vibrational spectra during the coil-to-globule transition in poly(N-isopropylacrylamide) subjected to an ultrafast heating-cooling cycle.

Sanket A. Deshmukh, S. Sankaranarayanan, G. Kamath, 2014, Soft matter.

Quantitative 3D evolution of colloidal nanoparticle oxidation in solution

B. Narayanan, S. Sankaranarayanan, X. Zuo, 2017, Science.

Interaction of Cun, Agn and Aun (n = 1-4) nanoparticles with ChCl:Urea deep eutectic solvent.

Mehdi Shakourian-Fard, G. Kamath, H. R. Ghenaatian, 2021, Journal of molecular graphics & modelling.

Density functional theory investigation into the interaction of deep eutectic solvents with amino acids

Mehdi Shakourian-Fard, G. Kamath, H. R. Ghenaatian, 2021, Journal of Molecular Liquids.

Kinetic Pathways To Control Hydrogen Evolution and Nanocarbon Allotrope Formation via Thermal Decomposition of Polyethylene

Sanket A. Deshmukh, S. Sankaranarayanan, V. Pol, 2014 .

Effect of mono-vacant defects on the opto-electronic properties of ionic liquid functionalized hexagonal boron-nitride nanosheets

Mehdi Shakourian-Fard, G. Kamath, A. Bayat, 2018 .

The Interaction of Deep Eutectic Solvents with Pristine Carbon Nanotubes and Their Associated Defects: A Density Functional Theory Study

John F. Trant, F. Mjalli, Mehdi Shakourian-Fard, 2022, Journal of Molecular Liquids.

Tribological behavior of TiN and Ti (Si,C)N coatings on cold sprayed Ti substrates

G. Kamath, R. Chromik, J. Klemberg-Sapieha, 2016 .

The effect of sulfur and nitrogen/sulfur co-doping in graphene surface on the adsorption of toxic heavy metals (Cd, Hg, Pb)

Mehdi Shakourian-Fard, G. Kamath, H. R. Ghenaatian, 2019, Journal of Materials Science.

Experimental and theoretical study of the physicochemical properties of the novel imidazole-based eutectic solvent.

F. Mjalli, Ghulam Murshid, Mehdi Shakourian-Fard, 2022, Journal of molecular graphics & modelling.

Protein–Ligand Binding Free-Energy Calculations with ARROW—A Purely First-Principles Parameterized Polarizable Force Field

Dhilon S. Patel, M. Levitt, G. Crooks, 2022, Journal of chemical theory and computation.

Effect of nanoscale confinement on freezing of modified water at room temperature and ambient pressure.

Sanket A. Deshmukh, S. Sankaranarayanan, G. Kamath, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Tribological and oxidation behaviour of TiAlCN/VCN nanoscale multilayer coating deposited by the combined HIPIMS/(HIPIMS-UBM) technique

G. Kamath, A. Ehiasarian, P. Hovsepian, 2011 .

Microstructural and Oxidative Mechanical Wear Study on TiAlCN/VCN

G. Kamath, A. Ehiasarian, P. Hovsepian, 2010 .

Binding of the ionic liquid cation 1-alkyl-3-methylimidazolium to p-tetranitrocalix[4]arene probed by fluorescent indicator displacement

S. N. Baker, G. Kamath, S. Pandey, 2012, Analytical and Bioanalytical Chemistry.

Water ordering controls the dynamic equilibrium of micelle–fibre formation in self-assembly of peptide amphiphiles

Sanket A. Deshmukh, Ganesh Kamath, Subramanian K. R. S. Sankaranarayanan, 2016, Nature Communications.

Molecular modeling of phase behavior and microstructure of acetone-chloroform-methanol binary mixtures.

G. Kamath, J. Potoff, G. Georgiev, 2005, The journal of physical chemistry. B.

Adsorption mechanism of toxic heavy metal ions on oxygen-passivated nanopores in graphene nanoflakes

Mehdi Shakourian-Fard, G. Kamath, H. R. Ghenaatian, 2020, Journal of Materials Science.

Carbon-based tribofilms from lubricating oils

Ganesh Kamath, Badri Narayanan, Ali Erdemir, 2016, Nature.

Additive empirical force field for hexopyranose monosaccharides

Alexander D. MacKerell, Ganesh Kamath, Olgun Guvench, 2008, J. Comput. Chem..

Ionic liquid-assisted exfoliation and dispersion: stripping graphene and its two-dimensional layered inorganic counterparts of their inhibitions.

S. N. Baker, G. Kamath, Sudhir Ravula, 2015, Nanoscale.

Are ionic liquids suitable media for boron nitride exfoliation and dispersion? Insight via molecular dynamics

G. Kamath, G. Baker, 2013 .

The effect of defect types on the electronic and optical properties of graphene nanoflakes physisorbed by ionic liquids.

Mehdi Shakourian-Fard, G. Kamath, 2017, Physical chemistry chemical physics : PCCP.

Elucidating Interactions Between Ionic Liquids and Polycyclic Aromatic Hydrocarbons by Quantum Chemical Calculations

G. Kamath, G. Baker, D. V. Wagle, 2013 .

Micro-structural and functional properties of TiAlCN/VCN coating produced by High Power Impulse Magnetron Sputtering Technology

G. Kamath, 2011 .

Properties of TiAlCN/VCN Nanoscale Multilayer Coatings Deposited by Mixed High-Power Impulse Magnetron Sputtering (HiPIMS) and Unbalanced Magnetron Sputtering Processes—Impact of HiPIMS During Coating

G. Kamath, A. Ehiasarian, P. Hovsepian, 2010, IEEE Transactions on Plasma Science.

Vapor-liquid equilibria of diethylamine + methanol, diethylamine + acetone and diethylamine + acetonitrile : Predictions of atomistic computer simulations

G. Kamath, J. Potoff, 2007 .

Development of an optimized intermolecular potential for sulfur dioxide.

Jeffrey J. Potoff, Ganesh Kamath, G. Kamath, 2011, The journal of physical chemistry. B.

Ionic liquids containing fluorinated β-diketonate anions: synthesis, characterization and potential applications

Sheila N. Baker, S. N. Baker, G. Kamath, 2013 .

Accurate determination of solvation free energies of neutral organic compounds from first principles

M. Levitt, B. Fain, R. Kornberg, 2022, Nature communications.

Prediction of 1-octanol-water and air-water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations.

Ganesh Kamath, G. Kamath, J. Potoff, 2013, Physical chemistry chemical physics : PCCP.

Unraveling the effect of nitrogen doping on graphene nanoflakes and the adsorption properties of ionic liquids: A DFT study

Mehdi Shakourian-Fard, G. Kamath, H. R. Ghenaatian, 2020 .

Artificial Intelligence-Guided De Novo Molecular Design Targeting COVID-19

R. Batra, M. Cherukara, S. Sankaranarayanan, 2020, ACS omega.

Electronic Structure Insights into the Solvation of Magnesium Ions with Cyclic and Acyclic Carbonates.

S. Sankaranarayanan, Mehdi Shakourian-Fard, G. Kamath, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene.

Ganesh Kamath, Neeraj Rai, J Ilja Siepmann, 2005, The journal of physical chemistry. B.

Perovskite nickelates as bio-electronic interfaces

Alexander A. Chubykin, K. Roy, I. Chakraborty, 2019, Nature Communications.

Tailoring of graphene quantum dots for toxic heavy metals detection

Mehdi Shakourian-Fard, G. Kamath, H. R. Ghenaatian, 2019, Applied Physics A.

DFT study of interaction of Palladium Pdn (n = 1-6) nanoparticles with deep eutectic solvents.

Mehdi Shakourian-Fard, G. Kamath, H. R. Ghenaatian, 2021, Journal of molecular graphics & modelling.

Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers

Sanket A. Deshmukh, S. Sankaranarayanan, G. Kamath, 2013 .

Calcium-Ion Batteries: Identifying Ideal Electrolytes for Next-Generation Energy Storage Using Computational Analysis

John F. Trant, Mehdi Shakourian-Fard, G. Kamath, 2019, The Journal of Physical Chemistry C.

Comparison of the interfacial dynamics of water sandwiched between static and free-standing fully flexible graphene sheets.

Sanket A. Deshmukh, S. Sankaranarayanan, G. Kamath, 2014, Soft matter.

The interfacial dynamics of water sandwiched between graphene sheets are governed by the slit width

Sanket A. Deshmukh, S. Sankaranarayanan, A. Sumant, 2013 .

A Self-Limiting Electro-Ablation Technique for the Top-Down Synthesis of Large-Area Monolayer Flakes of 2D Materials

B. Narayanan, S. Sankaranarayanan, A. Mane, 2016, Scientific Reports.

Thermodynamic considerations for solubility and conformational transitions of poly-N-isopropyl-acrylamide.

Sanket A. Deshmukh, S. Sankaranarayanan, G. Kamath, 2013, Physical chemistry chemical physics : PCCP.

Exploring the Effects of Dopamine and DMMP Additives on Improving the Cycle Boosting and Nonflammability of Electrolytes in Full-Cell Lithium-Ion Batteries (18650)

F. Boorboor Ajdari, Mehdi Shakourian-Fard, G. Kamath, 2023, The Journal of Physical Chemistry C.

In silico free energy predictions for ionic liquid-assisted exfoliation of a graphene bilayer into individual graphene nanosheets.

G. Kamath, G. Baker, 2012, Physical chemistry chemical physics : PCCP.

Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies

Rampi Ramprasad, Ganesh Kamath, Rohit Batra, 2020, The journal of physical chemistry letters.

Screening of Therapeutic Agents for COVID-19 using Machine Learning and Ensemble Docking Simulations

Ganesh Kamath, Mathew J. Cherukara, Rohit Batra, 2020, 2004.03766.

Monte Carlo predictions for the phase behavior of H2 S+n-alkane, H2 S+CO2, CO2+CH4 and H2 S+CO2+CH4 mixtures

Jeffrey J. Potoff, Ganesh Kamath, G. Kamath, 2006 .

Trends in Na-Ion Solvation with Alkyl-Carbonate Electrolytes for Sodium-Ion Batteries: Insights from First-Principles Calculations

S. Sankaranarayanan, Mehdi Shakourian-Fard, G. Kamath, 2015 .

Controlling the aqueous solubility of PNIPAM with hydrophobic molecular units

Sanket A. Deshmukh, S. Sankaranarayanan, G. Kamath, 2017 .

Effect of Mono-Vacant Defects on the Adsorption Properties of Deep Eutectic Solvents onto Hexagonal Boron-Nitride Nanoflakes

John F. Trant, Mehdi Shakourian-Fard, G. Kamath, 2021, Journal of Molecular Liquids.

Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs

Sanket A. Deshmukh, S. Sankaranarayanan, G. Kamath, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Accurate determination of solvation free energies of neutral organic compounds from first principles

M. Levitt, B. Fain, R. Kornberg, 2022, Nature Communications.

Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman.

G. Kamath, N. Sokkalingam, J. Potoff, 2009, The journal of physical chemistry. B.

Surface Charge-Transfer Doping of Graphene Nanoflakes Containing Double-Vacancy (5-8-5) and Stone-Wales (55-77) Defects through Molecular Adsorption.

Mehdi Shakourian-Fard, G. Kamath, Z. Jamshidi, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries.

B. Narayanan, S. Sankaranarayanan, G. Kamath, 2014, Physical chemistry chemical physics : PCCP.

Defect-Based Modulation of Optoelectronic Properties for Biofunctionalized Hexagonal Boron Nitride Nanosheets.

Mehdi Shakourian-Fard, G. Kamath, Hadiseh Heydari, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Nanoscale origin and evolution of kinetically induced defects in carbon spheres

Sanket A. Deshmukh, B. Narayanan, S. Sankaranarayanan, 2016 .

Chloride ions induce order-disorder transition at water-oxide interfaces.

Sanket A. Deshmukh, S. Ramanathan, S. Sankaranarayanan, 2013, Physical review. E, Statistical, nonlinear, and soft matter physics.

Effect of partial charge parametrization on the fluid phase behavior of hydrogen sulfide.

G. Kamath, J. Potoff, N. Lubna, 2005, The Journal of chemical physics.

Imidazole–Monoethanolamine-Based Deep Eutectic Solvent for Carbon Dioxide Capture: A Combined Experimental and Molecular Dynamics Investigation

F. Mjalli, Mehdi Shakourian-Fard, G. Kamath, 2023, Journal of Chemical & Engineering Data.

A DFT study of the adsorption of deep eutectic solvents onto graphene and defective graphene nanoflakes

John F. Trant, Mehdi Shakourian-Fard, G. Kamath, 2020 .

An Improved Force Field for the Prediction of the Vapor−Liquid Equilibria for Carboxylic Acids

G. Kamath, J. Potoff, Feng-ze Cao, 2004 .

Water ordering controls the dynamic equilibrium of micelle–fibre formation in self-assembly of peptide amphiphiles

Sanket A. Deshmukh, S. Sankaranarayanan, G. Kamath, 2016, Nature Communications.

Computational prediction of ionic liquid 1-octanol/water partition coefficients.

Ganesh Kamath, Gary A Baker, Sheila N. Baker, 2012, Physical chemistry chemical physics : PCCP.

Ionic liquid-assisted exfoliation and dispersion: stripping graphene and its two-dimensional layered inorganic counterparts of their inhibitions.

Sheila N. Baker, G. Kamath, Sudhir Ravula, 2015, Nanoscale.

Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields

Ganesh Kamath, Igor Kurnikov, Boris Fain, 2016, Journal of Computer-Aided Molecular Design.

Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies

R. Ramprasad, M. Cherukara, S. Sankaranarayanan, 2020, The journal of physical chemistry letters.

Effect of Methanol/Water Mixtures on the Lower Critical Solution Temperature of Poly(N-isopropylacrylamide)

Sanket A. Deshmukh, S. Sankaranarayanan, G. Kamath, 2014 .