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Veröffentlichungen Maxim V. Fedorov, PhD, DSc, Priv.-Doz.

Ivanistsev, V. ; Kirchner, Kathleen ; Kirchner, Tom and Maxim V. Fedorov: Restructuring of the electrical double layer in ionic liquids upon charging
In: Journal of physics / Condensed matter, 27 (2015) 10, 102101
DOI: 10.1088/0953-8984/27/10/102101
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Ratkova, Ekaterina L. ; Palmer, David S. and Maxim V. Fedorov: Solvation thermodynamics of organic molecules by the molecular integral equation theory : approaching chemical accuracy
In: Chemical reviews, 115 (2015) 13, p. 6312-6356
DOI: 10.1021/cr5000283
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Asmadi, Aldi ; Kirchner, Tom ; Abdallah, Wael ; Fedorov, Maxim V. and Mikhail R. Stukan: Influence of the Drude charge value on the performance of polarisable water model : a test for microscopic and macroscopic parameters
In: Journal of molecular liquids, 188 (2013), p. 245-251
DOI: 10.1016/j.molliq.2013.09.026
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Kirchner, Kathleen ; Kirchner, Tom ; Ivanistsev, V. and Maxim V. Fedorov: Electrical double layer in ionic liquids : structural transitions from multilayer to monolayer structure at the interface
In: Electrochimica acta, 110 (2013) Special Issue, p. 762-771
DOI: 10.1016/j.electacta.2013.05.049
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Palmer, David S. ; Sorensen, Jesper ; Schiott, Birgit and Maxim V. Fedorov: Solvent binding analysis and computational Alanine scanning of the Bovine Chymosin-Bovine kappa-Casein complex using molecular integral equation theory
In: Journal of chemical theory and computation, 9 (2013) 12, p. 5706-5717
DOI: 10.1021/ct400605x
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Fedorov, Maxim V. and R. M. Lynden-Bell: Probing the neutral graphene-ionic liquid interface: insights from molecular dynamics simulations
In: Physical chemistry, chemical physics, 14 (2012) 8, p. 2552-2556
DOI: 10.1039/C2CP22730D
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Frolov, Andrey ; Arif, Raz N. ; Kolar, Martin ; Romanova, Anastasia O. ; Fedorov, Maxim V. and Aleksey G. Rozhin: Molecular mechanisms of salt effects on carbon nanotube dispersions in an organic solvent (N-methyl-2-pyrrolidone)
In: Chemical science, 3 (2012) 2, p. 541-548
DOI: 10.1039/C1SC00232E
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Frolov, Andrey ; Kirchner, Kathleen ; Kirchner, Tom and Maxim V. Fedorov: Molecular-scale insights into the mechanisms of ionic liquids interactions with carbon nanotubes
In: Faraday discussions, 154 (2012), p. 235-247
DOI: 10.1039/C1FD00080B
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Lynden-Bell, Ruth M. ; Frolov, Andrey and Maxim V. Fedorov: Electrode screening by ionic liquids
In: Physical chemistry, chemical physics, 14 (2012) 8, p. 2693-2701
DOI: 10.1039/c2cp23267g
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Ottosson, Niklas ; Romanova, Anastasia O. ; Söderström, Johan ; Björneholm, Olle ; Öhrwall, Gunnar and Maxim V. Fedorov: Molecular sinkers : X-ray photoemission and atomistic simulations of benzoic acid and benzoate at the aqueous solution/vapor interface
In: The journal of physical chemistry / B, 116 (2012) 43, p. 13017-13023
DOI: 10.1021/jp300956j
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Palmer, David S. ; McDonagh, James L. ; Mitchell, John B. O. ; van Mourik, Tanja and Maxim V. Fedorov: First-principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules
In: Journal of chemical theory and computation, 8 (2012) 9, p. 3322-3337
DOI: 10.1021/ct300345m
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Sergiievskyi, Volodymyr and Maxim V. Fedorov: 3DRISM multigrid algorithm for fast solvation free energy calculations
In: Journal of chemical theory and computation, 8 (2012) 6, p. 2062-2070
DOI: 10.1021/ct200815v
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Fedorov, Maxim V.: Molecular modeling of solvent-mediated effects in physical and biophysical chemistry
In: Abstracts of papers of the American Chemical Society, 242 (2011), 12-AEI
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Fedorov, Maxim V. ; Arif, Raz N. ; Frolov, Andrey ; Kolar, Martin ; Romanova, Anastasia O. and Aleksey G. Rozhin: Salting out in organic solvents : a new route to carbon nanotube bundle engineering
In: Physical chemistry, chemical physics, 13 (2011) 27, p. 12399-12402
DOI: 10.1039/C1CP21440C
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Fedorov, Maxim V. ; Frolov, Andrey ; Ratkova, Ekaterina L. ; Palmer, David S. and Volodymyr Sergiievskyi: Efficient predictions of physchem properties of biomolecules in aqueous solutions using the reference interaction site model
In: Abstracts of papers of the American Chemical Society, 242 (2011), 47-COMP
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Fedorov, Maxim V. ; Frolov, Andrey ; Romanova, Anastasia O. ; Kirchner, Kathleen and I. V. Terekhova: Ion effects on biomolecule conformation and complex formation in water
In: Abstracts of papers of the American Chemical Society, 241 (2011), 317-COMP
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Frolov, Andrey ; Arif, Raz N. ; Romanova, Anastasia O. ; Rozhin, Aleksey G. and Maxim V. Fedorov: Effects of salts on carbon nanotubes dispersions : understanding molecular mechanisms
In: Abstracts of papers of the American Chemical Society, 242 (2011), 245-COLL
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Frolov, Andrey ; Kirchner, Tom ; Kirchner, Kathleen and Maxim V. Fedorov: Interactions of ionic liquids and their mixtures with carbon nanomaterials : insights from molecular modeling
In: Abstracts of papers of the American Chemical Society, 242 (2011), 345-COLL
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Frolov, Andrey ; Ratkova, Ekaterina L. ; Palmer, David S. and Maxim V. Fedorov: Hydration thermodynamics using the reference interaction site model : speed or accuracy?
In: The journal of physical chemistry / B, 115 (2011) 19, p. 6011-6022
DOI: 10.1021/jp111271c
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Frolov, Andrey ; Rozhin, Aleksey G. and Maxim V. Fedorov: Ion interactions with the carbon nanotube surface in aqueous solutions
In: Abstracts of papers of the American Chemical Society, 241 (2011), 178-COMP
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Idrissi, A. ; Vyalov, Ivan ; Kiselev, M. ; Fedorov, Maxim V. and P. Jedlovszky: Heterogeneity of the local structure in sub- and supercritical ammonia : a Voronoi polyhedra analysis
In: The journal of physical chemistry / B, 115 (2011) 31, p. 9646-9652
DOI: 10.1021/jp204078u
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Kondrat, S. ; Georgi, Nikolaj ; Fedorov, Maxim V. and Alexei A. Kornyshev: A superionic state in nano-porous double-layer capacitors : insights from Monte Carlo simulations
In: Physical chemistry, chemical physics, 13 (2011) 23, p. 11359-11366
DOI: 10.1039/C1CP20798A
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Palmer, David S. ; Chuev, Gennady N. ; Ratkova, Ekaterina L. and Maxim V. Fedorov: In silico screening of bioactive and biomimetic solutes using integral equations theory
In: Current pharmaceutical design, 17 (2011) 17, p. 1695-1708
DOI: 10.2174/138161211796355065
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Palmer, David S. ; Frolov, Andrey ; Ratkova, Ekaterina L. and Maxim V. Fedorov: Toward a universal model to calculate the solvation thermodynamics of druglike molecules : the importance of new experimental databases
In: Molecular pharmaceutics, 8 (2011) 4, p. 1423-1429
DOI: 10.1021/mp200119r
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Palmer, David S. ; Ratkova, Ekaterina L. ; Frolov, Andrey ; Sergiievskyi, Volodymyr and Maxim V. Fedorov: Accurate calculation of the hydration free energies of biologically active molecules using the reference interaction site model
In: Abstracts of papers of the American Chemical Society, 241 (2011), 100-COMP
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Ratkova, Ekaterina L. and Maxim V. Fedorov: On a relationship between molecular polarizability and partial molar volume in water
In: The journal of chemical physics, 135 (2011) 24, 244109
DOI: 10.1063/1.3672094
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Ratkova, Ekaterina L. and Maxim V. Fedorov: Combination of RISM and cheminformatics for efficient predictions of hydration free energy of polyfragment molecules : application to a set of organic pollutants
In: Journal of chemical theory and computation, 7 (2011) 5, p. 1450-1457
DOI: 10.1021/ct100654h
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Ratkova, Ekaterina L. ; Sergiievskyi, Volodymyr ; Chuev, Gennady N. and Maxim V. Fedorov: Reference interaction site model with structural descriptors correction as an efficient tool for hydration free energy predictions
In: Abstracts of papers of the American Chemical Society, 241 (2011), 180-COMP
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Romanova, Anastasia O. ; Frolov, Andrey and Maxim V. Fedorov: Counter-ion effects on ionizable biomolecules in aqueous electrolyte solutions : understanding molecular mechanisms
In: Abstracts of papers of the American Chemical Society, 242 (2011), 396-COLL
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Sergiievskyi, Volodymyr ; Hackbusch, Wolfgang and Maxim V. Fedorov: Multigrid solver for the reference interaction site model of molecular liquids theory
In: Journal of computational chemistry, 32 (2011) 9, p. 1982-1992
DOI: 10.1002/jcc.21783
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Vyalov, Ivan ; Kiselev, M. ; Tassaing, T. ; Soetens, J. C. ; Fedorov, Maxim V. ; Damay, P. and A. Idrissi: Reorientation relaxation in supercritical ammonia
In: Journal of molecular liquids, 159 (2011) 1, p. 31-37
DOI: 10.1016/j.molliq.2010.09.012
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Fedorov, Maxim V. ; Georgi, Nikolaj and Alexei A. Kornyshev: Erratum to 'Double layer in ionic liquids : the nature of the camel shape of capacitance' [Electrochem. Commun. 12 (2010) 296-299]
In: Electrochemistry communications, 12 (2010) 6, p. 749-749
DOI: 10.1016/j.elecom.2010.03.023
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Fedorov, Maxim V. ; Georgi, Nikolaj and Alexei A. Kornyshev: Double layer in ionic liquids : the nature of the camel shape of capacitance
In: Electrochemistry communications, 12 (2010) 2, p. 296-299
DOI: 10.1016/j.elecom.2009.12.019
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Frolov, Andrey ; Rozhin, Aleksey G. and Maxim V. Fedorov: Ion interactions with the carbon nanotube surface in aqueous solutions : understanding the molecular mechanisms
In: ChemPhysChem, 11 (2010) 12, p. 2612-2616
DOI: 10.1002/cphc.201000231
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Georgi, Nikolaj ; Kornyshev, Alexei A. and Maxim V. Fedorov: The anatomy of the double layer and capacitance in ionic liquids with anisotropic ions : electrostriction vs lattice saturation
In: Journal of electroanalytical chemistry, 649 (2010) 1/2, p. 261-267
DOI: 10.1016/j.jelechem.2010.07.004
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Karino, Yasuhito ; Fedorov, Maxim V. and Nobuyuki Matubayasi: End-point calculation of solvation free energy of amino-acid analogs by molecular theories of solution
In: Chemical physics letters, 496 (2010) 4/6, p. 351-355
DOI: 10.1016/j.cplett.2010.07.054
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Palmer, David S. ; Frolov, Andrey ; Ratkova, Ekaterina L. and Maxim V. Fedorov: Towards a universal method for calculating hydration free energies : a 3D reference interaction site model with partial molar volume correction
In: Journal of physics / Condensed matter, 22 (2010) 49, 492101
DOI: 10.1088/0953-8984/22/49/492101
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Palmer, David S. ; Sergiievskyi, Volodymyr ; Jensen, Frank and Maxim V. Fedorov: Accurate calculations of the hydration free energies of drug-like molecules using the reference interaction site model
In: The journal of chemical physics, 133 (2010) 4, 044104
DOI: 10.1063/1.3458798
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Ratkova, Ekaterina L. ; Chuev, Gennady N. ; Sergiievskyi, Volodymyr and Maxim V. Fedorov: An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors
In: The journal of physical chemistry / B, 114 (2010) 37, p. 12068-12079
DOI: 10.1021/jp103955r
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Terekhova, I. V. ; Romanova, Anastasia O. ; Kumeev, Roman S. and Maxim V. Fedorov: Selective Na+/K+ effects on the formation of alpha-Cyclodextrin complexes with aromatic carboxylic acids : competition for the guest
In: The journal of physical chemistry / B, 114 (2010) 39, p. 12607-12613
DOI: 10.1021/jp1063512
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Zhang, Lei ; Berlyand, Leonid V. ; Fedorov, Maxim V. and Houman Owhadi: Global energy matching method for atomistic-to-continuum modeling of self-assembling biopolymer aggregates
In: Multiscale modeling and simulation, 8 (2010) 5, p. 1958-1980
DOI: 10.1137/090781619
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Berlyand, Leonid V. ; Fedorov, Maxim V. and Lei Zhang: An atomistic to continuum model for biopolymers self-assembled aggregation
MIS-Preprint: 32/2009
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Chuev, Gennady N. and Maxim V. Fedorov: Reference interaction site model study of self-aggregating cyanine dyes
In: The journal of chemical physics, 131 (2009) 7, 074503
DOI: 10.1063/1.3211948
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Fedorov, Maxim V. ; Goodman, Jonathan M. ; Kolombet, Vladimir V. ; Schumm, Stephan and Ingrid M. Socorro: Conformational changes of trialanine in sodium halide solutions : an in silico study
In: Journal of molecular liquids, 147 (2009) 1/2, p. 117-123
DOI: 10.1016/j.molliq.2008.10.004
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Fedorov, Maxim V. ; Goodman, Jonathan M. and Stephan Schumm: To switch or not to switch : the effects of potassium and sodium ions on alpha-poly-L-glutamate conformations in aqueous solutions
In: Journal of the American Chemical Society, 131 (2009) 31, p. 10854-10856
DOI: 10.1021/ja9030374
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Fedorov, Maxim V. ; Goodman, Jonathan M. and Stephan Schumm: The effect of sodium chloride on poly-L-glutamate conformation
In: Chemical communications, 2009 (2009) 8, p. 896-898
DOI: 10.1039/b816055d
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Fedorov, Maxim V. and Gennady N. Chuev: Integral equations study of solvent effects on the structure of supramolecular nanoaggregates formed by cyanine dyes
In: Nano letters, Vol. not yet known, pp. not yet known
MIS-Preprint: 90/2008
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Fedorov, Maxim V. and Wolfgang Hackbusch: A multigrid solver for the integral equations of the theory of liquids
In: The journal of chemical physics, Vol. not yet known, pp. not yet known
MIS-Preprint: 88/2008
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Fedorov, Maxim V. and Alexei A. Kornyshev: Towards understanding the structure and capacitance of electrical double layer in ionic liquids
In: Electrochimica acta, 53 (2008) 23, p. 6835-6840
MIS-Preprint: 1/2008 DOI: 10.1016/j.electacta.2008.02.065
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Kornyshev, Alexei A. and Maxim V. Fedorov: Ionic liquid near a charged wall : Structure and capacitance of electrical double layer
In: The journal of physical chemistry / B, 112 (2008) 383, p. 11868-11872
DOI: 10.1021/jp803440q
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Russo, Nino ; Sicilia, Emilia ; Chuev, Gennady N. ; Chiodo, Sandro and Maxim V. Fedorov: Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction
In: Journal of computational chemistry, 29 (2008) 14, p. 2406-2415
MIS-Preprint: 20/2008 DOI: 10.1002/jcc.20979
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Bellesia, Giovanni ; Timoshenko, Edward G. and Maxim V. Fedorov: Structural transitions in model beta-sheet tapes
In: The journal of chemical physics, 128 (2007), 195105
DOI: 10.1063/1.2909550
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Fedorov, Maxim V. ; Flad, Heinz-Jürgen ; Chuev, Gennady N. ; Grasedyck, Lars and Boris N. Khoromskij: A structured low-rank wavelet solver for the Ornstein-Zernike integral equation
In: Computing, 80 (2007) 1, p. 47-73
MIS-Preprint: 59/2005 DOI: 10.1007/s00607-007-0221-7
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Chuev, Gennady N. ; Fedorov, Maxim V. ; Luo, Hongjun ; Kolb, Dietmar and Edward G. Timoshenko: 3D wavelet treatment of solvated bipolaron and polaron
In: Journal of theoretical and computational chemistry, 4 (2005) 3, p. 751-767
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