Publications
71. Borowska, L.; Fritzsche, S.; Kik, P.; Masunov,* A. E. "Near-field enhancement of infrared intensities for f-f transitions in Er3+ ions." Journal of Molecular Modeling. 17 (3), 423-428, 2011.
70. Hirsch-Kuchma,* M.; Komanski, C. B.; Colon, J.; Teblum, A.; Masunov, A. E.; Seal, S.; Alvarado, B.; Summy, J.; Baker, C. H. "Phosphate ester hydrolysis by cerium oxide nanoparticles." Nanomedicine: Nanotechnology, Biology and Medicine. 6 (6), 738-744, 2010.
69. Masunov,* A. E. "Theoretical Spectroscopy of Carbocyanine Dyes Made Accurate by Frozen Density Correction to Excitation Energies obtained by TD-DFT." International Journal of Quantum Chemistry. 110 (15), 3095-3100, 2010.
68. Passier, R.; Ritchie, J.P.; Toro, C.; Diaz, C.; Masunov, A.E.; Belfield, K.D.; Hernandez,* F. E. "Thermally controlled preferential molecular aggregation state in a thiacarbocyanine dye." J. Chem. Phys. 133(13), 134508, 2010.
67. Webster,* S.; Peceli, D.; Hu, H.; Padilha, L. A.; Przhonska, O. V.; Masunov, A. E.; Gerasov, A. O.; Kachkovski, A. D.; Slominsky, Y. L.; Tolmachev, A. I.; Kurdyukov, V. V.; Viniychuk, O. O.; Barrasso, E.; Lepkowicz, R.; Hagan, D. J.; Van Stryland, E. W. "Near-unity quantum yields for intersystem crossing and singlet oxygen generation in polymethine-like molecules: design and experimental realization." J. Phys. Chem. Lett. 1(15), 2354-2360, 2010.
66. Belfield* K.D.; Bondar M.V.; Frazer A.; Morales A.R.; Kachkovsky O.D.; Mikhailov I.A.; Masunov A.E.; Przhonska O.V. "Fluorene-Based Metal-Ion Sensing Probe with High Sensitivity to Zn2+ and Efficient Two-Photon Absorption." J. Phys. Chem. C 114(28), 9313-9321, 2010.
65. Gangopadhyay, S.; Inerbaev, T. A.; Masunov,* A. E.; Mesit, J.; Guha, R.; Sleiti, A.; Kapat, J. "Understanding of oxygen vacancy migration and clustering in barium/strontium ferrite/cobaltite." Solid State Ionics. 181, 1067-1073, 2010.
64. Gangopadhyay, S., Masunov,* A. E., Poalelungi, E., Leuenberger,* M. "Weak magnetic coupling in Mn12 molecular magnet is predicted correctly at DFT+U theory level." J. Chem. Phys. 132(24), 244104, 2010.
63. Vincent, A.; Inerbaev, T. M.; Babu, S.; Karakoti, A. S.; Self, W. T.; Masunov,* A. E.; Seal,* S. "Tuning Hydrated Nanoceria Surfaces: Experimental/Theoretical Investigations of Ion Exchange and Implications in Organic and Inorganic Interactions." Langmuir. 26(10), 7188–7198, 2010.
62. Inerbaev, T. M.; Seal, S.; Masunov,* A. E., "Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles." Journal of Molecular Modeling. 16(10), 1617-1623, 2010.
61. Berhanu, W. M.; Mikhailov, I. A.; Masunov,* A. E. "Are density functional theory predictions of the Raman spectra accurate enough to distinguish conformational transitions during amyloid formation?" Journal of Molecular Modeling. 16(6), 1093-1101, 2010.
60. Berhanu, W. M.; Masunov,* A. E. "Natural polyphenols as inhibitors of amyloid aggregation. Molecular Dynamics study of GNNQQNY heptapeptide decamer." Biophysical Chemistry. 149 (1-2), 12-21, 2010.
59. Suponitsky,* K. Yu.; Masunov,* A. E.; Antipin, M. Yu. "Computational search for nonlinear optical materials: are polarization basis functions important in hyperpolarizability predictions for molecules and aggregates?" Mendeleev Commun., 19(6), 311-313, 2009.
58. Mikhailov, I. A.; Bondar, M. V.; Belfield, K. D.; Masunov,* A. E. "Electronic properties of a new two-photon absorbing fluorene derivative: The role of Hartree-Fock exchange in the density functional theory design of improved nonlinear chromophores." J. Phys. Chem. C. 113 (48), 20719-20724, 2009.
57. Mikhailov, I. A., Masunov,* A. E. "Theoretical photochemistry of the photochromic molecules based on density functional theory methods." Lecture Notes Comp. Sci. 5545, 169-178, 2009.
56. Iordanov, T. D.; Davis, J. L.; Masunov,* A. E.; Levenson, A.; Przhonska, O. V.; Kachkovski, A. D. "Symmetry breaking in cationic polymethine dyes: Part 1. Ground state potential energy surfaces and solvent effects on electronic spectra of streptocyanines." Int. J. Quantum Chem. 109 (15), 3592-3601, 2009. (Times Cited: 1)
55. Patel, P. D.; Mikhailov, I. A.; Belfield, K. D.; Masunov,* A. E. "Theoretical study of photochromic compounds: 2. Thermal mechanism for byproduct formation and fatigue-resistance of diarylethenes used as data storage materials." Int. J. Quantum Chem. 109 (15), 3711-3722, 2009. (Times Cited: 1)
54. Tafur, S., Mikhailov, I. A., Belfield, K. D., Masunov,* A. E. "Predictions of Two Photon Absorption profiles using Time-Dependent Density Functional Theory combined with SOS and CEO formalisms." Lecture Notes Comp. Sci. 5545, 179-188, 2009.
53. Suponitsky, K. Yu.; Liao,* Y.; Masunov,* A. E. "Electronic hyperpolarizabilities for donor-acceptor molecules with long conjugated bridges: calculations versus experiment." J. Phys. Chem. A. 113 (41); 10994-11001, 2009. (Times Cited: 2)
52. Inerbaev, T. A.; Masunov,* A. E.; Khondaker, S.; Dobrinescu, A.; Plamada, A-V.; Kawazoe, Y. "Quantum chemistry of quantum dots: effects of ligands and oxidation." J. Chem. Phys. 131 (4), 044106, 2009.
51. Gadzhiev,* O. B.; Ignatov, S. K.; Razuvaev, A. G.; Masunov,*A. E. "Quantum chemical study of trimolecular reaction mechanism between nitric oxide and oxygen in the gas phase." J. Phys. Chem. A. 113 (32), 9092-9101, 2009.
50. Gangopadhyay, S., Masunov,* A. E., Poalelungi, E., Leuenberger,* M. N. "Prediction of exchange coupling constant for Mn12 molecular magnet using DFT+U." Lecture Notes Comp. Sci. 5545, 151-159, 2009.
49. Gangopadhayay, S.; Inerbaev, T. A.; Masunov,* A. E.; Orlovskaya,* N. "Structural characterization combined with the first principles simulations of Barium/Strontium Cobaltite/Ferrate as promising material for solid oxide fuel cells cathodes and high-temperature oxygen permeation membranes." ACS Applied Materials & Interfaces. 1 (7), 1512-1519, 2009.
48. Patel, P. D.; Masunov,* A. E. "Theoretical study of photochromic compounds: 1. Bond lengths alternation and absorption spectra for the open and closed forms of 29 diarylethene derivatives." J. Phys. Chem. A. 113 (29), 8409-8414, 2009. (Times Cited: 2)
47. Patel, P. D.; Masunov,* A. E. "Time-Dependent Density Functional Theory Study of Structure-Property Relationships in Diarylethene Photochromic Compounds." Lecture Notes Comp. Sci. 5545, 211-220, 2009.
46. Zakharov,* M.; Masunov, A. E.; Dreuw,* A. "Water deficient environment accelerates proton exchange: acetone-water reaction catalyzed by Calix[4]hydroquinone nanotubes." J. Phys. Chem. A. 113(24), 10395-10401, 2009.
45. Toro, C.; De Boni, L.; Yao, S.; Ritchie, J. P.; Masunov, A. E.; Belfield, K. D.; Hernandez,* F. E. "Linear and nonlinear optical characterization of a monomeric symmetric squaraine-based dye in solution." J. Chem. Phys. 130, 214504, 2009. (Times Cited: 1)
44. Mikhailov, I. A.; Belfield, K. D.; Masunov,* A. E. "DFT-based methods in design of two photon operated molecular switches." J. Phys. Chem. A 130 (25), 7080-7089, 2009. (Times Cited: 5)
43. Vincent, A.; Babu, S.; Heckert, E.; Dowding, J.; Hirst, S.; Inerbaev, T. A.; Self, W. T.; Reilly, C. M.; Masunov, A. E.; Rahman T. S.; Seal,* S. "Protonated nanoparticle surface governing ligand tethering and cellular targeting." ACS Nano 3 (5), 1203-1211, 2009. (Times Cited: 1)
42. Belfield,* K. D.; Bondar, M. V.; Hernandez, F. E.; Masunov, A. E.; Mikhailov, I. A.; Morales, A. R.; Przhonska, O. V.; Yao, Sh. "Two-photon absorption properties of new fluorene-based singlet oxygen photosensitizers." J. Phys. Chem. C. 113 (11), 4706–4711, 2009. (Times cited: 4)
41. Babu, S.; Thanneeru, R.; Inerbaev, T.; Day, R.; Masunov, A. E.; Schulte, A.; Seal,* S. "Dopant mediated oxygen vacancy tuning in ceria nanoparticles." Nanotechnology 20 (8); 085713, 2009.
40. Goel S., Masunov,* A. E. "Pairwise Spin-Contamination Correction Method and DFT Study of MnH and H2 Dissociation Curves." Lecture Notes Comp. Sci. 5545, 141-150, 2009.
39. Goel, S., Masunov,* A. E. "Towards Multiscale Simulations of Carbon Nanotube Growth Process: A Density Functional Theory Study of Transition Metal Hydrides." Lecture Notes Comp. Sci. 5544, 765-774, 2009.
38. Goel S.; Masunov,* A. E. "Potential energy curves and electronic structure of 3d transition metal hydrides and their cations." J. Chem. Phys. 129 (21), 214302, 2008. (Times cited: 3)
37. Suponitsky,* K. Yu.; Masunov,* A. E.; Antipin, M. Yu. "Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching." Mendeleev Commun. 18(5), 265-267, 2008. (Times cited: 2)
36. Yang, P.; Tretiak, S.; Masunov, A. E.; Ivanov,* S. "Quantum chemistry of the minimal CdSe clusters." J. Chem. Phys. 129 (7), 074709, 2008. (Times cited: 3)
35. Zakharov,* M.; Masunov, A. E.; Dreuw,* A. "Catalytic role of calix[4]hydroquinone in acetone-water proton exchange: a quantum chemical study of proton transfer via keto-enol tautomerism." J. Phys. Chem. A. 112 (41), 10405, 2008. (Times cited: 1)
34. Suponitsky, K. Yu.; Tafur, S.; Masunov,* A. E. "Applicability of hybrid density functional theory methods for calculation of molecular hyperpolarizability." J. Chem. Phys., 129(4), 044109, 2008. (Times cited: 7)
33. De Boni, L.; Toro, C.; Masunov, A. E.; Hernandez,* F. E. "Untangling the excited states of DR1 in solution: an experimental and theoretical study." J. Phys. Chem. A 112 (17), 3886-3890, 2008. (Times cited: 4)
32. Mikhailov, I. A.; Tafur, S.; Masunov,* A. E. "Double excitations and state-to-state transition dipoles in π-π* excited singlet states of linear polyenes: time-dependent density-functional theory versus multiconfigurational methods." Phys. Rev. A. 77 (1), 012510, 2008. (Times cited: 12)
31. Toro, C.; Thibert, A.; De Boni, L.; Masunov, A. E.; Hernandez,* F. E. "Fluorescence emission of Disperse Red 1 in solution at room temperature." J. Phys. Chem. B. 112 (3), 929-937, 2008. (Times cited: 5)
30. Kauffman,* J. F.; Turner, J. M.; Alabugin,* I. V.; Breiner, B.; Kovalenko, S. V.; Badaeva, E. A.; Masunov, A.; Tretiak,* S. "Two-photon excitation of substituted enediynes." J. Phys. Chem. A. 110 (1), 241-251, 2006. (Times cited: 9)
29. Badaeva, E. A.; Timofeeva,* T. V.; Masunov, A.; Tretiak,* S. "Role of donor-acceptor and separation on the two-photon absorption response of cytotoxic dyes: A TD-DFT study." J. Phys. Chem., A. 109 (32), 7276-7284, 2005. (Times cited: 18)
28. Masunov,* A.; Tretiak, S.; Hong, J. W.; Liu, B.; Bazan, G. C. "Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores." J. Chem. Phys. 122 (22), 1-10, 2005. (Times cited: 14)
27. Kobko, N.; Masunov, A.; Tretiak,* S. "Calculations of the third-order non-linear response in push-pull chromophores with time-dependent density functional theory." Chem. Phys. Lett. 392 (4-6), 444-451, 2004. (Times cited: 19)
26. Masunov, A.; Tretiak,* S. "Prediction of two photon absorption properties of organic chromophores using the time-dependent density functional theory." J. Phys. Chem. B. 108 (3), 899-907, 2004. (Times cited: 81)
25. Toulokhonova, I. S.; Stringfellow, T. C.; Ivanov, S. A.; Masunov, A.; West,* R. A. "Disilapentalene and a stable diradical from the reaction of a dilithiosilole with a dichlorocyclopropene." J. Am. Chem. Soc. 125 (19), 5767-5773, 2003. (Times cited: 7)
24. Masunov, A.; Lazaridis,* T. "Potentials of mean force between ionizable amino acid side chains in water." J. Am. Chem. Soc. 125 (7), 1722-1730, 2003. (Times cited: 70)
23. Mallik, B.; Masunov, A.; Lazaridis,* T. "Distance and exposure dependent effective dielectric function." J. Comput. Chem. 23 (11), 1090-1099, 2002. (Times cited: 20)
22. Lazaridis,* T.; Masunov, A.; Gandolfo, F. "Contributions to the binding free energy of ligands to avidin and streptavidin." Proteins 47 (2), 194-208, 2002. (Times cited: 37)
21. Masunov,* A. "ACD/I-Lab 4.5: An Internet service review." J. Chem. Inf. Comput. Sci. 41 (4), 1093-1095, 2001. (Times cited: 1)
20. Masunov,* A. "Introduction to perturbation theory in quantum mechanics by Francisco M. Fernandez (University of La Plata, Argentina)." J. Am. Chem. Soc. 123 (26), 6464, 2001
19. Masunov, A.; Dannenberg,* J.J.; Contreras, R. H. "C-H bond shortening upon hydrogen bond formation: Influence of an electric field." J. Phys. Chem. A 105 (19), 4737-4740, 2001. (Times Cited: 127)
18. Masunov, A.; Dannenberg,* J. J. "Theoretical study of urea and thiourea. 2. Chains and ribbons." J. Phys. Chem. B. 104 (4), 806-810, 2000. (Times cited: 74)
17. Cardenas-Jiron, G. I.; Masunov, A.; Dannenberg,* J. J. "Molecular orbital study of crystalline p-benzoquinone." J. Phys. Chem. 103 (35), 7042-7046, 1999. (Times cited: 14)
16. Dannenberg,* J. J.; Haskamp, L.; Masunov, A. "Are hydrogen bonds covalent or electrostatic? A molecular orbital comparison of molecules in electric fields and H-bonding environments." J. Phys. Chem. 103 (35), 7083-7086, 1999. (Times cited: 72)
15. Masunov, A.; Dannenberg,* J. J. "Theoretical study of urea. 1. Monomers and dimers." J. Phys. Chem. 103 (1), 178-184, 1999. (Times cited: 60)
14. Masunov, A.; Dannenberg,* J. J. "A theoretical investigation of the C-H...O interaction between substituted phenylacetylenes and water." Theochem-J. Mol. Struct. 371, 17-19, 1996. (Times cited: 2)
13. Giribet, C. G.; Vizioli, C. V.; Deazua, M. C. R.; Contreras,* R. H.; Dannenberg, J. J.; Masunov A. "Proximity effects on nuclear spin-spin coupling constants. Part 2. The electric field effect on 1J(CH) couplings." J. Chem. Soc.-Faraday Trans. 92 (17), 3029-3033, 1996. (Times cited: 34)
12. Vyboishchikov, S. F., Masunov, A. E., Streltsov, V. A., Zorkii,* P. M., Tsirelson, V. G. "Topological analysis of electron density in crystalline chlorine." Russ. J. Phys. Chem. 68(11); 1837-1840, 1994. (Times cited: 11)
11. Vyboishchikov, S. F.; Masunov,* A. E. "Topological properties of electron density in the H-+H2CO reaction system." Theochem- J. Mol. Struct. 117, 161-167, 1994.
10. Leonidov,* N. B., Zorkii, P. M., Masunov, A. E., Gladkikh, O. P., Belskii, V. K., Dzyabchenko, A. V., Ivanov, S. A. "Structure and biononequivalence of methyluracyl polymorphous forms." Russ. J. Phys. Chem. 67(12); 2464-2468, 1993. (Times cited: 9)
9. Masunov, A. E.; Gladkikh, O. P.; Zorkii,* P. M. "Structural-relaxation mechanism of electrical conductivity of crystals." Russ. J. Phys. Chem. 67 (7), 1275-1277, 1993.
8. Masunov,* A. E. "Stereoelectronic model of the structure of layered crystals of binary dihalides." Russ. J. Coord. Chem. 19(4); 242-249, 1993.
7. Masunov, A. E.; Grichshenko, S. I.; Zorky,* P. M. "Effect of specific intermolecular interactions on crystal structure. Uracil derivatives and analogs." Russ. J. Phys. Chem. 67 (2), 221-239, 1993. (Times cited: 7)
6. Panfilov, T. N., Gladkikh,* O. P., Masunov,* A. E., Poraj-Koshits, M. A. "Calculation of steric screening of metal atom in complexonates in TPSE program." Russ. J. Coord. Chem. 19 (1), 11-14, 1993. (Times cited: 2)
5. Masunov, A. E.; Zorky,* P. M. "Donor-acceptor nature of specific nonbonded interactions of sulfur and halogen atoms. Influence on the molecular geometry and packing." Russ. J. Struct. Chem. 33 (3), 423-435, 1992. (Times cited: 2)
4. Masunov, A. E.; Grichshenko, S. I.; Zorky,* P. M. "Effect of specific intermolecular interactions on crystalline structure. Biphenyl para-substituted derivatives." Russ. J. Phys. Chem. 66 (1), 46-59, 1992. (Times cited: 5)
3. Masunov, A. E.; Zorky, P. M. "Geometric characteristics of Halogen-Halogen intermolecular contacts in organic crystals." Russ. J. Phys. Chem. 66 (1), 60-69, 1992. (Times cited: 18)
2. Zorky,* P. M.; Masunov, A. E. "X-ray diffraction studies on electron density in organic crystals." Russ. Chem. Rev. 59 (7), 1027-1051, 1990. (Times cited: 2)
1. Masunov, A. E.; Zorky,* P. M. "Quantitative comparison of continuous charge distributions in molecules." Vestnik Moskovskogo Universiteta. Khimiya. 29 (2), 131-136, 1988. (Times cited: 1)
