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Number of items: 73.

Article

Ivaništšev, Vladislav V. and Fedorov, Maxim V. M.V. and Lynden-Bell, Ruth M. R.M. (2014) Screening of ion–graphene electrode interactions by ionic liquids : the effects of liquid structure. Journal of Physical Chemistry C, 118 (11). pp. 5841-5847. ISSN 1932-7447

Fedorov, Maxim and Kornyshev, Alexei A. (2014) Ionic liquids at electrified interfaces. Chemical Reviews, 114 (5). pp. 2978-3036.

Palmer, David and Sørensen, Jesper Givskov J.G. and Schiøtt, Birgit B. and Fedorov, Maxim V. M.V. (2013) Solvent binding analysis and computational alanine scanning of the bovine chymosin-bovine κ-casein complex using molecular integral equation theory. Journal of Chemical Theory and Computation, 9 (12). pp. 5706-5717. ISSN 1549-9618

Dyshin, A. A. A. A. and Eliseeva, O. V. O.V. and Bondarenko, G. V. G.V. and Kolker, Arkadii M. A.M. and Zakharov, A. G. A.G. and Fedorov, Maxim V. M.V. and Kiselev, Michael G. M.G. (2013) Dispersion of single-walled carbon nanotubes in alcohol-cholic acid mixtures. Russian Journal of Physical Chemistry A, Focus on Chemistry, 87 (12). pp. 2068-2073. ISSN 0036-0244

Romanova, Anastasia O. and Chibunova, Ekaterina and Kumeev, Roman S. and Fedorov, Maxim V. and Terekhova, Irina V. (2013) α-Cyclodextrin/aminobenzoic acid binding in salt solutions at different pH : dependence on guest structure. International Journal of Biological Macromolecules, 57. pp. 255-258. ISSN 0141-8130

Kirchner, K. and Kirchner, T. and Ivaništšev, V. and Fedorov, M.V. (2013) Electrical double layer in ionic liquids : structural transitions from multilayer to monolayer structure at the interface. Electrochimica Acta, 110. pp. 762-771. ISSN 0013-4686

Asmadi, A. and Kirchner, T. and Abdallah, W. and Fedorov, M.V. and Stukan, M.R. (2013) Influence of the Drude charge value on the performance of polarisable water model : a test for microscopic and macroscopic parameters. Journal of Molecular Liquids, 188. pp. 245-251. ISSN 0167-7322

Ottosson, Niklas and Romanova, Anastasia O. and Soderstrom, Johan and Bjorneholm, Olle and Ohrwall, Gunnar and Fedorov, Maxim V. (2012) Molecular sinkers : x-ray photoemission and atomistic simulations of benzoic acid and benzoate at the aqueous solution/vapor interface. Journal of Physical Chemistry B, 116 (43). pp. 13017-13023. ISSN 1520-6106

Palmer, David and McDonagh, James L and Mitchell, John B.O. and van Mourik, Tanja and Fedorov, Maxim (2012) First principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules. Journal of Chemical Theory and Computation, 8 (9). 3322–3337. ISSN 1549-9618

McDonough, John K. and Frolov, Andrey I. and Presser, Volker and Niu, Junjie and Miller, Christopher H. and Ubieto, Teresa and Fedorov, Maxim V. and Gogotsi, Yury (2012) Influence of the structure of carbon onions on their electrochemical performance in supercapacitor electrodes. Carbon, 50 (9). pp. 3298-3309. ISSN 0008-6223

Sergiievskyi, Volodymyr P. and Fedorov, Maxim V. (2012) 3DRISM multigrid algorithm for fast solvation free energy calculations. Journal of Chemical Theory and Computation, 8 (6). pp. 2062-2070. ISSN 1549-9618

Palmer, David S. and Frolov, Andrey I. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2012) In silico screening of bioactive molecules using molecular integral equation theory. Abstracts of papers - American Chemical Society, 243. ISSN 0065-7727

Lynden-Bell, R. M. and Frolov, A. I. and Fedorov, M. V. (2012) Electrode screening by ionic liquids. Physical Chemistry Chemical Physics, 14 (8). pp. 2693-2701. ISSN 1463-9076

Frolov, Andrey I. and Arif, Raz N. and Kolar, Martin and Romanova, Anastasia O. and Fedorov, Maxim V. and Rozhin, Aleksey G. (2012) Molecular mechanisms of salt effects on carbon nanotube dispersions in an organic solvent (N-methyl-2-pyrrolidone). Chemical Science, 3 (2). pp. 541-548. ISSN 2041-6520

Frolov, Andrey I. and Kirchner, Kathleen and Kirchner, Tom and Fedorov, Maxim V. (2012) Molecular-scale insights into the mechanisms of ionic liquids interactions with carbon nanotubes. Faraday Discussions, 154. pp. 235-247. ISSN 1359-6640

Fedorov, Maxim V. and Lynden-Bell, R. M. (2012) Probing the neutral graphene-ionic liquid interface: insights from molecular dynamics simulations. Physical Chemistry Chemical Physics, 14 (8). pp. 2552-2556. ISSN 1463-9076

Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) On a relationship between molecular polarizability and partial molar volume in water. Journal of Chemical Physics, 135 (24). -. ISSN 0021-9606

Romanova, Anastasia O. and Frolov, Andrey I. and Fedorov, Maxim V. (2011) Counter-ion effects on ionizable biomolecules in aqueous electrolyte solutions: understanding molecular mechanisms. Abstracts of papers - American Chemical Society, 242. -. ISSN 0065-7727

Frolov, Andrey I. and Arif, Raz N. and Romanova, Anastasia O. and Rozhin, Aleksey G. and Fedorov, Maxim V. (2011) Effects of salts on carbon nanotubes dispersions: understanding molecular mechanisms. Abstracts of papers - American Chemical Society, 242. -. ISSN 0065-7727

Fedorov, Maxim V. and Frolov, Andrey I. and Ratkova, Ekaterina L. and Palmer, David S. and Sergiievskyi, Volodymyr P. (2011) Efficient predictions of physchem properties of biomolecules in aqueous solutions using the Reference Interaction Site Model. Abstracts of papers - American Chemical Society, 242. ISSN 0065-7727

Frolov, Andrey I. and Kirchner, Tom and Kirchner, Kathleen and Fedorov, Maxim V. (2011) Interactions of ionic liquids and their mixtures with carbon nanomaterials: insights from molecular modeling. Abstracts of papers - American Chemical Society, 242. -. ISSN 0065-7727

Fedorov, Maxim V. (2011) Molecular modeling of solvent-mediated effects in physical and biophysical chemistry. Abstracts of papers - American Chemical Society, 242. -. ISSN 0065-7727

Idrissi, A. and Vyalov, I. and Kiselev, M. and Fedorov, M. V. and Jedlovszky, P. (2011) Heterogeneity of the local structure in sub- and supercritical ammonia : a voronoi polyhedra analysis. Journal of Physical Chemistry B, 115 (31). pp. 9646-9652. ISSN 1520-6106

Sergiievskyi, Volodymyr P. and Hackbusch, Wolfgang and Fedorov, Maxim V. (2011) Multigrid solver for the reference interaction site model of molecular liquids theory. Journal of Computational Chemistry, 32 (9). pp. 1982-1992. ISSN 0192-8651

Palmer, David S. and Chuev, Gennady N. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) In silico screening of bioactive and biomimetic solutes using Integral Equation Theory. Current Pharmaceutical Design, 17 (17). pp. 1695-1708. ISSN 1381-6128

Frolov, Andrey I. and Ratkova, Ekaterina L. and Palmer, David and Fedorov, Maxim V. (2011) Hydration thermodynamics using the reference interaction site model : speed or accuracy? Journal of Physical Chemistry B, 115 (19). pp. 6011-6022. ISSN 1520-6106

Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) Combination of RISM and cheminformatics for efficient predictions of hydration free energy of polyfragment molecules : application to a set of organic pollutants. Journal of Chemical Theory and Computation, 7 (5). pp. 1450-1457. ISSN 1549-9618

Palmer, David and Ratkova, Ekaterina L. and Frolov, Andrey I. and Sergiievskyi, Volodymyr P. and Fedorov, Maxim V. (2011) Accurate calculation of the hydration free energies of biologically active molecules using the reference interaction site model. Abstracts of papers - American Chemical Society, 241. -. ISSN 0065-7727

Fedorov, Maxim V. and Frolov, Andrey I. and Romanova, Anastasia O. and Kirchner, Kathleen and Terekhova, Irina V. (2011) Ion effects on biomolecule conformation and complex formation in water. Abstracts of papers - American Chemical Society, 241. -. ISSN 0065-7727

Frolov, Andrey I. and Rozhin, Alex G. and Fedorov, Maxim V. (2011) Ion interactions with the carbon nanotube surface in aqueous solutions. Abstracts of papers - American Chemical Society, 241. -. ISSN 0065-7727

Ratkova, Ekaterina L. and Sergiievskyi, Volodymyr P. and Chuev, Gennady N. and Fedorov, Maxim V. (2011) Reference interaction site model with structural descriptors correction as an efficient tool for hydration free energy predictions. Abstracts of papers - American Chemical Society, 241. -. ISSN 0065-7727

Fedorov, Maxim V. and Arif, Raz N. and Frolov, Andrey I. and Kolar, Martin and Romanova, Anastasia O. and Rozhin, Aleksey G. (2011) Salting out in organic solvents : a new route to carbon nanotube bundle engineering. Physical Chemistry Chemical Physics, 13 (27). pp. 12399-12402. ISSN 1463-9076

Fedorov, Maxim V. and Goodman, Jonathan M. and Nerukh, Dmitry and Schumm, Stephan (2011) Self-assembly of trehalose molecules on a lysozyme surface: the broken glass hypothesis. Physical Chemistry Chemical Physics, 13 (6). pp. 2294-2299. ISSN 1463-9076

Palmer, David and Frolov, Andrey I. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) Toward a universal model to calculate the solvation thermodynamics of druglike molecules : the importance of new experimental databases. Molecular Pharmaceutics, 8 (4). pp. 1423-1429.

Kondrat, S. and Georgi, N. and Fedorov, M. V. and Kornyshev, A. A. (2011) A superionic state in nano-porous double-layer capacitors : insights from Monte Carlo simulations. Physical Chemistry Chemical Physics, 13 (23). pp. 11359-11366. ISSN 1463-9076

Palmer, David and Frolov, Andrey I. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2010) Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction. Journal of Physics: Condensed Matter, 22 (49). -. ISSN 0953-8984

Georgi, N. and Kornyshev, A. A. and Fedorov, M. V. (2010) The anatomy of the double layer and capacitance in ionic liquids with anisotropic ions electrostriction vs lattice saturation. Journal of Electroanalytical Chemistry, 649 (1-2). pp. 261-267. ISSN 0022-0728

Palmer, David and Fedorov, Maxim (2010) Computational drug discovery : hydration behavior of de novo designed pharmaceuticals. G.I.T. Laboratory Journal Europe. pp. 2-4.

Terekhova, Irina V. and Romanova, Anastasia O. and Kumeev, Roman S. and Fedorov, Maxim V. (2010) Selective Na+/K+ Effects on the formation of alpha-cyclodextrin complexes with aromatic carboxylic acids: competition for the guest. Journal of Physical Chemistry B, 114 (39). pp. 12607-12613. ISSN 1520-6106

Ratkova, Ekaterina L. and Chuev, Gennady N. and Sergiievskyi, Volodymyr P. and Fedorov, Maxim V. (2010) An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors. Journal of Physical Chemistry B, 114 (37). pp. 12068-12079. ISSN 1520-6106

Karino, Yasuhito and Fedorov, Maxim V. and Matubayasi, Nobuyuki (2010) End-point calculation of solvation free energy of amino-acid analogs by molecular theories of solution. Chemical Physics Letters, 496 (4-6). pp. 351-355. ISSN 0009-2614

Frolov, Andrey I. and Rozhin, Alex G. and Fedorov, Maxim V. (2010) Ion interactions with the carbon nanotube surface in aqueous solutions: understanding the molecular mechanisms. ChemPhysChem, 11 (12). pp. 2612-2616. ISSN 1439-4235

Palmer, David and Sergiievskyi, Volodymyr P. and Jensen, Frank and Fedorov, Maxim V. (2010) Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model. Journal of Chemical Physics, 133 (4). -. ISSN 0021-9606

Fedorov, M. V. and Georgi, N. and Kornyshev, A. A. (2010) Double layer in ionic liquids: the nature of the camel shape of capacitance (vol 12, pg 296, 2010). Electrochemistry Communications, 12 (6). p. 749. ISSN 1388-2481

Fedorov, M. V. and Georgi, N. and Kornyshev, A. A. (2010) Double layer in ionic liquids : the nature of the camel shape of capacitance. Electrochemistry Communications, 12 (2). pp. 296-299. ISSN 1388-2481

Zhang, Lei and Berlyand, Leonid and Fedorov, Maxim V. and Owhadi, Houman (2010) Global energy matching method for atomistic-to-continuum modeling of self-assembling biopolymer aggregates. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 8 (5). pp. 1958-1980. ISSN 1540-3459

Chuev, Gennady N. and Fedorov, Maxim V. (2009) Reference interaction site model study of self-aggregating cyanine dyes. Journal of Chemical Physics, 131 (7). -. ISSN 0021-9606

Fedorov, Maxim V. and Goodman, Jonathan M. and Schumm, Stephan (2009) To switch or not to switch : the effects of potassium and sodium ions on alpha-poly-L-glutamate conformations in aqueous solutions. Journal of the American Chemical Society, 131 (31). pp. 10854-10858. ISSN 0002-7863

Fedorov, Maxim V. and Goodman, Jonathan M. and Kolombet, Vladimir V. and Schumm, Stephan and Socorro, Ingrid M. (2009) Conformational changes of trialanine in sodium halide solutions: An in silico study. Journal of Molecular Liquids, 147 (1-2). pp. 117-123. ISSN 0167-7322

Fedorov, Maxim V. and Goodman, Jonathan M. and Schumm, Stephan (2009) The effect of sodium chloride on poly-L-glutamate conformation. Chemical Communications (8). pp. 896-898. ISSN 1359-7345

Chuev, Gennady N. and Fedorov, Maxim V. and Chiodo, Sandro and Russo, Nino and Sicilia, Emilia (2008) Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. Journal of Computational Chemistry, 29 (14). pp. 2406-2415. ISSN 0192-8651

Fedorov, Maxim V. and Kornyshev, Alexei A. (2008) Towards understanding the structure and capacitance of electrical double layer in ionic liquids. Electrochimica Acta, 53 (23). pp. 6835-6840. ISSN 0013-4686

Fedorov, Maxim V. and Kornyshev, Alexei A. (2008) Ionic liquid near a charged wall : structure and capacitance of electrical double layer. Journal of Physical Chemistry B, 112 (38). pp. 11868-11872. ISSN 1520-6106

Bellesia, Giovanni and Fedorov, Maxim V. and Timoshenko, Edward G. (2008) Structural transitions in model beta-sheet tapes. Journal of Chemical Physics, 128 (19). -. ISSN 0021-9606

Chuev, Gennady N. and Fedorov, Maxim V. and Crain, Jason (2007) Improved estimates for hydration free energy obtained by the reference interaction site model. Chemical Physics Letters, 448 (4-6). pp. 198-202. ISSN 0009-2614

Fedorov, M. V. and Flad, H.-J. and Chuev, G. N. and Grasedyck, L. and Khoromskij, B. N. (2007) A structured low-rank wavelet solver for the Ornstein-Zernike integral equation. Computing, 80 (1). pp. 47-73. ISSN 0010-485X

Chiodo, S. and Chuev, G. N. and Erofeeva, S. E. and Fedorov, M. V. and Russo, N. and Sicilia, E. (2007) Comparative study of electrostatic solvent response by RISM and PCM methods. International Journal of Quantum Chemistry, 107 (2). pp. 265-274. ISSN 0020-7608

Fedorov, Maxim V. and Kornyshev, Alexei A. (2007) Unravelling the solvent response to neutral and charged solutes. Molecular Physics, 105 (1). pp. 1-16. ISSN 0026-8976

Bellesia, Giovanni and Fedorov, Maxim V. and Timoshenko, Edward G. (2007) Molecular dynamics study of structural properties of beta-sheet assemblies formed by synthetic de novo oligopeptides. Physica A: Statistical Mechanics and its Applications, 373. pp. 455-476. ISSN 0378-4371

Fedorov, Maxim V. and Goodman, Jonathan M. and Schumm, Stephan (2007) Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study. Physical Chemistry Chemical Physics, 9 (40). pp. 5423-5435. ISSN 1463-9076

Chuev, G N and Chiodo, S and Erofeeva, S E and Fedorov, M V and Russo, N and Sicilia, E (2006) A quasilinear RISM approach for the computation of solvation free energy of ionic species. Chemical Physics Letters, 418 (4-6). pp. 485-489. ISSN 0009-2614

Chuev, G N and Fedorov, M V and Luo, H J and Kolb, D and Timoshenko, E G (2005) 3D wavelet treatment of solvated bipolaron and polaron. Journal of Theoretical and Computational Chemistry, 4 (3). pp. 751-767. ISSN 0219-6336

Chuev, G N and Fedorov, M V (2005) Density functional study of fluorocarbon emulsions with adsorbed polymer surfactant. Journal of Molecular Liquids, 120 (1-3). pp. 155-157. ISSN 0167-7322

Fedorov, M V and Chuev, G N (2005) Wavelet method for solving integral equations of simple liquids. Journal of Molecular Liquids, 120 (1-3). pp. 159-162. ISSN 0167-7322

Bellesia, G and Fedorov, M V and Kuznetsov, Y A and Timoshenko, E G (2005) Structure and stability of chiral beta-tapes: a computational coarse-grained approach. Journal of Chemical Physics, 122 (13). -. ISSN 0021-9606

Chuev, G N and Fedorov, M V (2004) Density functional method based on wavelets for quantum classical systems. International Journal of Quantum Chemistry, 100 (4). pp. 539-547. ISSN 0020-7608

Fedorov, M V and Chuev, G N and Kuznetsov, Y A and Timoshenko, E G (2004) Wavelet treatment of the intrachain correlation functions of homopolymers in dilute solutions. Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics, 70 (5). -. ISSN 1063-651X

Chuev, G N and Fedorov, M V (2004) Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model. Journal of Computational Chemistry, 25 (11). pp. 1369-1377. ISSN 0192-8651

Book Section

Fedorov, Maxim V. and Schumm, Stephan and Goodman, Jonathan M. (2006) Solvent effects and conformational stability of a tripeptide. In: Computational life sciences II. Lecture Notes in Computer Science . Springer-Verlag Berlin, Berlin, pp. 141-149. ISBN 3-540-45767-4

Conference or Workshop Item

Palmer, David and Misin, Maksim and Fedorov, Maxim (2014) Solvation thermodynamics of biomolecules from the integral equation theory of molecular liquids. In: Modelling Molecules and Materials – M3 MGMS Meeting, 2014-08-20 - 2014-08-22, Glasgo. (Unpublished)

Palmer, David and Fedorov, Maxim (2014) Is there a role for the integral equation theory of molecular liquids in chemical informatics? In: 248th ACS National Meeting & Exposition, 2014-08-10 - 2014-08-14, San Francisco.

Palmer, David and Fedorov, Maxim (2013) Computing intrinsic aqueous solubility of crystalline organic molecules. In: International Conference on the Properties of Water and Steam (ICPWS16), 2013-09-01 - 2013-09-05, London.

Palmer, David and Fedorov, Maxim (2012) Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics. In: Biomolecular Thermodynamics Conference - Institute of Physicists, 2012-11-26 - 2012-11-27, London. (Unpublished)

This list was generated on Wed Sep 17 15:34:51 2014 BST.