Home / The University / Faculties / Faculty of Chemistry and Pharmacy / Structures / Departments / Organic Chemistry and Pharmacognosy / Lecturers / Professor D.Sc. Georgi N. Vayssilov / List of Publications

   

March 2021

 

Chapters in books: 5

Research papers and reviews in journals with IF: 123

Research papers and reviews in other journals: 7

Total: 135

 

Chapters in books

5. G. N. Vayssilov, H. A. Aleksandrov, G. P. Petrova, P. St. Petkov,
„Computational Modelling of NaMarch 2021noporous Materials”
Chapter 8 in Ordered Porous Solids, Valchev, Mintova, Tsapacis (Editors), Elsevier, Amsterdam, 2008, p. 209-236.

4. N. Rösch, V.A. Nasluzov, K.M. Neyman, G. Pacchioni and G.N. Vayssilov

„Supported metal species and adsorption complexes on metal oxides and in zeolites: Density functional cluster model studies”
Chapter 11 of Computational Material Sciences 15, J. Leszczynski (editor) Elsevier, Amsterdam, 2004, p. 367 – 450.

3. N. Rösch, G. N. Vayssilov, and K. M. Neyman

„Density Functional Model Cluster Studies of Metal Cations, Atoms, Complexes and Clusters in Zeolites"
in Nanostructured Host/Guest Systems, F. Laeri et al. (editors), Wiley-VCH, 2003, 339-357.

2. G. N. Vayssilov

„Vibrational Interactions at the Vapor-Metal Oxide Interface"
Chapter 10 in Oxide Surfaces, J. A. Wingrave (editor), Marcel Dekker, New York, 2001, pp. 411-457.

1. G. N. Vayssilov

„Quantum Chemical Modeling the Location of Extraframework Metal Cations in Zeolites"
Chapter 2 in Theoretical Aspects of Heterogeneous Catalysis, M. A. C. Nascimento (editor), Kluwer, Dordrecht, 2001, pp. 29 - 38.

 

Research papers and reviews in journals with IF

123. M. Y. Mihaylov, V. R. Zdravkova, E. Z. Ivanova, H. A. Aleksandrov, P. St. Petkov, G. N. Vayssilov, K. I. Hadjiivanov

“Infrared spectra of surface nitrates: Revision of the current opinions based on the case study of ceria”
Journal of Catalysis 394, 245-258 (2021).

122. Margarita Popova, Neli Koseva, Ivalina Trendafilova, Hristina Lazarova, Violeta Mitova, Judith Mihály, Denitsa Momekova, Spiro Konstantinov, Iskra Z. Koleva, Petko St. Petkov, Georgi N. Vayssilov, Hristiyan A. Aleksandrov, Agnes Szegedi

“Design of PEG-modified magnetic nanoporous silica based miltefosine delivery system: Experimental and theoretical approaches”
Microporous and Mesoporous Materials 310, 110664 (2021).

121. I. Z. Koleva, H. A. Aleksandrov, K. M. Neyman, G. N. Vayssilov

“Preferential location of zirconium dopants in cerium dioxide nanoparticles and the effects of doping on their reducibility: a DFT study”
Physical Chemistry Chemical Physics 22, 26568-26582 (2020).

120. Margarita Popova, Neli Koseva, Ivalina Trendafilova, Hristina Lazarova, Violeta Mitova, Judith Mihály, Denitsa Momekova, Georgi Momekov, Iskra Z. Koleva, Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Ágnes Szegedi

“Tamoxifen Delivery System Based on PEGylated Magnetic MCM-41 Silica”
Molecules 25, 5129 (2020).

119. M. Y. Mihaylov, E. Z. Ivanova, G. N. Vayssilov, K. I. Hadjiivanov

“Revisiting ceria-NOx interaction: FTIR studies”
Catalysis Today 357, 613-620 (2020).

118. Iskra Z. Koleva, Hristiyan A. Aleksandrov, Georgi N. Vayssilov

“Influence of the adsorption of CO on the electronic structure of platinum clusters and nanowires deposited on CeO2 (111) and γ-Al2O3 (001) surfaces”
Catalysis Today 357, 442-452 (2020).

117. Konstantin Khivantsev, Nicholas R Jaegers, Iskra Z Koleva, Hristiyan A Aleksandrov, Libor Kovarik, Mark Engelhard, Feng Gao, Yong Wang, Georgi N Vayssilov, Janos Szanyi

“Stabilization of Super Electrophilic Pd+2 Cations in Small-Pore SSZ-13 Zeolite”
The Journal of Physical Chemistry C 124, 309-321 (2019).

116. Chalermpan Keawkumay, Wina Rongchapo, Narongrit Sosa, Suwit Suthirakun, Iskra Z. Koleva, Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Jatuporn Wittayakun

“Paraquat adsorption on NaY zeolite at various Si/Al ratios: a combined experimental and computational study”
Materials Chemistry and Physics 238, 121824 (2019).

115. Margarita Popova, Rositsa Mihaylova, Georgi Momekov, Denitsa Momekova, Hristina Lazarova, Ivalina Trendafilova, Violeta Mitova, Neli Koseva, Judith Mihályi, Pavletta Shestakova, Petko St. Petkov, Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Spiro Konstantinov, Ágnes Szegedi

“Verapamil delivery systems on the basis of mesoporous ZSM-5/KIT-6 and ZSM-5/SBA-15 polymer nanocomposites as a potential tool to overcome MDR in cancer cells”
European Journal of Pharmaceutics and Biopharmaceutics 142, 460-472 (2019).

114. Nichapha Senamart, Siriphorn Buttha, Waenkaew Pantupho, Iskra Z. Koleva, Sirinuch Loiha, Hristiyan A. Aleksandrov, Jatuporn Wittayakun, Georgi N. Vayssilov

“Characterization and temperature evolution of iron-containing species in HZSM-5 zeolite prepared from different iron sources”
Journal of Porous Materials 26, 1227-1240 (2019).

113. J. Grand, S. N. Talapaneni, H. A. Aleksandrov, G. N. Vayssilov, S. Mintova

“Hydrophobic Tungsten-Containing MFI-Type Zeolite Films for Exhaust Gas Detection”
ACS Applied Materials & Interfaces 11, 12914-12919 (2019).

112. O. Piqué, I. Z. Koleva, F. Viñes, H. A. Aleksandrov, G. N. Vayssilov, F. Illas

“Subsurface carbon: a general feature of noble metals”
Angewandte Chemie International Edition 58, 1744-1748 (2019).

111. Ágnes Szegedi, Pavletta Shestakova, Ivalina Trendafilova, Judith Mihayi, Ivelina Tsacheva, Violeta Mitova, Mariya Kyulavska, Neli Koseva, Denitsa Momekova, Spiro Konstantinov, Hristiyan A Aleksandrov, Petko St Petkov, Iskra Z Koleva, Georgi N Vayssilov, Margarita Popova

“Modified mesoporous silica nanoparticles coated by polymer complex as novel curcumin delivery carriers”
Journal of Drug Delivery Science and Technology 49, 700-712 (2019).

110. Krassimira Yoncheva, Maria Merino, Aslihan Shenol, Nikolay T. Daskalov, Petko St. Petkov, Georgi N. Vayssilov, Maria J. Garrido

“Optimization and in-vitro/in-vivo evaluation of doxorubicin-loaded chitosan-alginate nanoparticles using a melanoma mouse model”
International journal of pharmaceutics 556, 1-8 (2019).

109. Artem Vityuk, Konstantin Khivantsev, Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Oleg S. Alexeev, Michael D. Amiridis,

“Room Temperature Ethene Hydrogenation Activity of Transition-Metal-Free HY Zeolites”
ACS Catalysis 9, 839–847 (2019).

108. Konstantin Khivantsev, Nicholas R. Jaegers, Libor Kovarik, Jonathan C. Hanson, Franklin Tao, Yu Tang, Xiaoyan Zhang, Iskra Z. Koleva, Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Yong Wang, Feng Gao, János Szanyi

“Achieving Atomic Dispersion of Highly Loaded Transition Metals in Small‐Pore Zeolite SSZ‐13: High‐Capacity and High‐Efficiency Low‐Temperature CO and Passive NOx Adsorbers”
Angewandte Chemie Int. Ed. 130, 16914-16919 (2018).

107. Margarita Popova, Ivalina Trendafilova, Ivelina Tsacheva, Violeta Mitova, Mariya Kyulavska, Neli Koseva, Judith Mihály, Denitsa Momekova, Georgi Momekov, Hristiyan A. Aleksandrov, Sylvia G. Marinova, Petko St. Petkov, Georgi N. Vayssilov, Agnes Szegedi

“Amino-modified KIT-6 mesoporous silica/polymer composites for quercetin delivery: Experimental and theoretical approaches”
Microporous and Mesoporous Materials 270, 40-47 (2018).

106. Hristiyan A. Aleksandrov, Iskra Z. Koleva, Konstantin M. Neyman, Tatyana T. Tabakova, Georgi N. Vayssilov

“Structure and reducibility of doped by yttrium cerium dioxide nanoparticles and (111) surface”
RSC Advances 8, 33728-33741 ( 2018).

105. S. K. Kolev, P. St. Petkov, M. A. Rangelov, D. V. Trifonov, T. I. Milenov, G. N. Vayssilov

“Interaction of Na+, K+, Mg2+ and Ca2+ Counter Cations with RNA”

Metallomics 10, 659-678 (2018). (on the Journal cover)

104. M. Y. Mihaylov, E. Z. Ivanova, H. A. Aleksandrov, P. St. Petkov, G. N. Vayssilov, K. I. Hadjiivanov

“Species formed during NO adsorption and NO + O2 co-adsorption on ceria: A combined FTIR and DFT study.”
Molecular Catalysis 451, 114-124 (2018).

103. E.D. Ilieva, G. P. Petrova, R. D. Nikolova, G. N. Vayssilov

“Computational elucidation of the reaction mechanism for synthesis of pyrrolidinedione derivatives via Nef-type rearrangement–cyclization reaction.”
RSC Advances 8, 3178-3188 (2018).

102. J. Grand, S. N. Talapaneni, A. Vicente, C. Fernandez, E. Dib, H. A. Aleksandrov, G. N. Vayssilov, R. Retoux, P. Boullay, J.-P. Gilson, V. Valtchev, S. Mintova

“One-pot synthesis of silanol-free nanosized MFI zeolite”
Nature Mater, 16, 1010–1015 (2017).

101. V. K. Markova, G. N. Vayssilov, A. Genest, N. Rösch

“Ethene hydrogenation on zeolite-supported rhodium clusters. A mechanistic study by density functional and microkinetic modeling”
Applied Catalysis A: General 543, 201-208 (2017).

100. K. Khivantsev, A. Vityuk, H. A. Aleksandrov, G. N. Vayssilov, D. Blom, O. S. Alexeev, M. D. Amiridis

“Synthesis, Modeling, and Catalytic Properties of HY Zeolite Supported Rhodium Dinitrosyl Complexes”
ACS Catal. 7, 5965-5982 (2017).

99. H. A. Aleksandrov, S. M. Kozlov, G. N. Vayssilov, K. M. Neyman

“Approaching complexity of alkyl hydrogenation on Pd via density-functional modelling”
Physical Chemistry Chemical Physics 19, 21514-21521 (2017).

98. H. A. Aleksandrov, N. Pegios, R. Palkovits, K. Simeonov, G. N. Vayssilov

“Elucidation of the higher coking resistance of small versus large nickel nanoparticles in methane dry reforming via computational modeling”
Catalysis Science & Technology 7, 3339-3347 (2017).

97. I. Z. Koleva, H. A. Aleksandrov, G. N. Vayssilov

“Decomposition behavior of platinum clusters supported on ceria and γ-alumina in the presence of carbon monoxide”
Catalysis Science & Technology 7, 734-742 (2017).

96. O. Brummel, F. Waidhas, F. Faisal, R. Fiala, M. Vorokhta, I. Khalakhan, M. Dubau, A. Figueroba, G. Kovács, H. A. Aleksandrov, G. N. Vayssilov, S. M. Kozlov, K. M. Neyman, V. Matolín, J. Libuda

“Stabilization of Small Platinum Nanoparticles on Pt–CeO2 Thin Film Electrocatalysts During Methanol Oxidation”
The Journal of Physical Chemistry C 120, 19723-19736 (2016).

95. M. Popova, I. Trendafilova, Á. Szegedi, J. Mihály, P. Németh, S. G. Marinova, H. A. Aleksandrov, G. N. Vayssilov

“Experimental and theoretical study of quercetin complexes formed on pure silica and Zn-modified mesoporous MCM-41 and SBA-16 materials”
Microporous and Mesoporous Materials 228, 256-265 (2016).

94. H. A. Aleksandrov, K. M. Neyman, K. I. Hadjiivanov, G. N. Vayssilov

“Can the state of platinum species be unambiguously determined by the stretching frequency of an adsorbed CO probe molecule?”
Physical Chemistry Chemical Physics 18, 22108-22121 (2016).

93. V. K. Markova, G. N. Vayssilov, A. Genest, N. Rösch

“Adsorption and transformations of ethene on hydrogenated rhodium clusters in faujasite-type zeolite. A computational study”

Catalysis Science & Technology 6, 1726-1736 (2016).

92. I. Z. Koleva, H. A. Aleksandrov, G. N. Vayssilov, R. Duarte, J. A. van Bokhoven

“Relative stability and reducibility of CeO2 and Rh/CeO2 species on the surface and in the cavities of γ-Al2O3: a periodic DFT study.”
Phys. Chem. Chem. Phys., 17, 22389-22401 (2015).

91. K. Khivantsev, A. Vityuk, H. A. Aleksandrov, G. N. Vayssilov, O. S. Alexeev, M. D. Amiridis

“Effect of Si/Al Ratio and Rh Precursor Used on the Synthesis of HY Zeolite-Supported Rhodium Carbonyl Hydride Complexes.”
J. Phys. Chem. C, 119, 17166–17181 (2015).

90. M. Y. Mihaylov, E. Z. Ivanova, H. A. Aleksandrov, P. St. Petkov, G. N. Vayssilov, K. I. Hadjiivanov

“FTIR and density functional study of NO interaction with reduced ceria: Identification of N3− and NO2− as new intermediates in NO conversion.”
Applied Catalysis B Environmental 176, 107-119 (2015).

89. H. A. Aleksandrov, K. M. Neyman, G. N. Vayssilov

“Structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling.”
Physical Chemistry Chemical Physics 17, 14551-14560 (2015).

88. K.-H. Tan, H. Awala, R. R. Mukti, K.-L. Wong, B. Rigaud, T.-C. Ling, H. A. Aleksandrov, I. Z. Koleva, G. N. Vayssilov, S. Mintova, E.-P. Ng

“Inhibition of Palm Oil Oxidation by Zeolite Nanocrystals.”
Journal of Agricultural and Food Chemistry 63, 4655–4663 (2015).

87. H. Iglev, S. K. Kolev, H. Rossmadl, P. St. Petkov, G. N. Vayssilov

“Hydrogen Atom Transfer from Water or Alcohols Activated by Presolvated Electrons.”
Journal of Physical Chemistry Letters 6, 986-992 (2015).

86. M. Y. Mihaylov, E. Z. Ivanova, H. A. Aleksandrov, P. St. Petkov, G. N. Vayssilov, K. I. Hadjiivanov

“Formation of N3– during interaction of NO with reduced ceria.”
Chemical Communications 51, 5668-5671 (2015).

85. V. K. Markova, G. N. Vayssilov, N. Rösch

“Hydrogen Adsorption on Small Zeolite-Supported Rhodium Clusters. A Density Functional Study.”
The Journal of Physical Chemistry C 119, 1121-1129 (2015).

84. H. A. Aleksandrov, S. M. Kozlov, S. Schauermann, G. N. Vayssilov, K. M. Neyman “How Absorbed Hydrogen Affects the Catalytic Activity of Transition Metals.”

Angewandte Chemie International Edition 53, 13371-13375 (2014).

83. A. Vityuk, H. A. Aleksandrov, G. N. Vayssilov, S. Ma, O. S. Alexeev, M. D. Amiridis

“Effect of Si/Al ratio on the nature and reactivity of HY zeolite-supported rhodium dicarbonyl complexes.”
The Journal of Physical Chemistry C 118, 26772-26788 (2014).

82. M. Popova, A. Szegedi, K. Yoncheva, S. Konstantinov, G.P. Petrova, H.A. Aleksandrov, G.N. Vayssilov, P. Shestakova.

“New method for preparation of delivery systems of poorly soluble drugs on the basis of functionalized mesoporous MCM-41 nanoparticles.”
Microporous and Mesoporous Materials 198, 247–255 (2014).

81. N. I. Petkova, R. D. Nikolova, K. L. Kostov, T. Mineva, G. N. Vayssilov

“Theoretical and Experimental Local Reactivity Parameters of 3-substituted Coumarin Derivatives.”
The Journal of Physical Chemistry A 118, 11062-11073 (2014).

80. C.-c. Chiu, G. N. Vayssilov, A. Genest, А. Borgna, N. Rösch

“Predicting Adsorption Enthalpies on Silicalite and HZSM-5: A Benchmark Study on DFT Strategies Addressing Dispersion Interactions”
Journal of Computational Chemistry 35, 809–819 (2014).

79. S. Kolev, P. St. Petkov, M. Rangelov, G. N. Vayssilov

“Ab Initio Molecular Dynamics of Na+ and Mg2+ Countercations at the Backbone of RNA in Water Solution”
ACS Chemical Biology, 8, 1576-1589 (2013).

78. B. Jee, P. St. Petkov, G. N. Vayssilov, T. Heine, M. Hartmann, A. Pöppl

“A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the 13CO2 and 13CO Adsorption in the Metal-Organic Framework Cu2.97Zn0.03(btc)2”
The Journal of Physical Chemistry C, 117, 8231–8240 (2013).

77. R. Tsekov, G. N. Vayssilov

„Bayesian approach to electron correlation in density functional theory”
Annalen der Physik, 524, 822-825 (2012).

76. H. A. Aleksandrov, V. R. Zdravkova, M. Mihaylov, P. St. Petkov, G. N. Vayssilov, K. I. Hadjiivanov

„Precise Identification of the Infrared Bands of the Polycarbonyl Complexes on Ni-MOR Zeolite by 12C16O–13C18O Coadsorption and Computational Modeling ”
The Journal of Physical Chemistry C, 116, 22823-22831 (2012).

75. P. St. Petkov, H. A. Aleksandrov, V. Valtchev, G. N. Vayssilov

“Framework stability of heteroatom substituted forms of large pore Ge-silicate molecular sieves: the case of ITQ-44”
Chemistry of Materials, 24, 2509-2518 (2012).

74. Y. Lykhach, V. Johánek, H. A. Aleksandrov, S. M. Kozlov, M. Happel, T. Skála, P. St. Petkov, N. Tsud, G. N. Vayssilov, K. C. Prince, K. M. Neyman, V. Matolín, J. Libuda

”Water Chemistry on Model Ceria and Pt/Ceria Catalysts”
The Journal of Physical Chemistry C, 116, 12103−12113 (2012).

73. P. St. Petkov, G. N. Vayssilov, J. Liu, O. Shekhah, Y. Wang, C. Wöll, T. Heine

„Defects in MOFs: A Thorough Characterization”
ChemPhysChem, 13, 2025-2029 (2012).

72. B. Lukose, B. Supronowicz, P. St. Petkov, J. Frenzel, A. B. Kuc, G. Seifert, G. N. Vayssilov, T. Heine,

„Structural properties of metal-organic frameworks within the density-functional based tight-binding method”
Physica status solidi (b), 249, 335–342 (2012).

71. G. N. Vayssilov, G. P. Petrova, E. A. Ivanova Shor, V. A. Nasluzov, A. M. Shor, P. St. Petkov, N. Rösch

„Reverse hydrogen spillover on and hydrogenation of supported metal clusters: insights from computational model studies” (Perspective)
Physical Chemistry Chemical Physics, 14, 5879-5890 (2012).

70. H. A. Aleksandrov, E. A. Ivanova Shor, A. M. Shor, V. A. Nasluzov, G. N. Vayssilov, N. Rösch

„Cationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling”
Soft Materials, 10, 216-234 (2012).

69. G. P. Petrova, G. N. Vayssilov, N. Rösch

„Interaction of ethene and ethyne with bare and hydrogenated Ir4 clusters. A density functional study”
Catalysis Science and Technology, 1, 958-970 (2011)

68. S. K. Kolev, P. St. Petkov, M. A. Rangelov, G. N. Vayssilov

“Density Functional Study of Hydrogen Bond Formation between Methanol and Organic Molecules Containing Cl, F, NH2, OH, and COOH Functional Groups”
The Journal of Physical Chemistry A, 115, 14054–14068 (2011).

67. М. A. Rangelov, G. P. Petrova, V. M. Yomtova, G. N. Vayssilov

„Determination of the optimal position of adjacent proton-donor centers for the activation or inhibition of peptide bond formation – A computational model study”
Journal of Molecular Graphics and Modelling, 30, 10–14 (2011).

66. G. N. Vayssilov, M. Mihaylov, P. St. Petkov, K. I. Hadjiivanov, К. M. Neyman

„Reassignment of the Vibrational Spectra of Carbonates, Formates, and Related Surface Species on Ceria: A Combined Density Functional and Infrared Spectroscopy Investigation”
The Journal of Physical Chemistry C, 115, 23435–23454 (2011).

65. G. N. Vayssilov, A. Migani, K. Neyman

„Density Functional Modeling of the Interactions of Platinum Clusters with CeO2 Nanoparticles of Different Size”
The Journal of Physical Chemistry C, 115, 16081–16086 (2011).

64. A. Bruix, A. Migani, G. N. Vayssilov, K. M. Neyman, J. Libuda, F. Illas

„Effects of deposited Pt particles on the reducibility of CeO2(111)”
Physical Chemistry Chemical Physics, 13, 11384-11392 (2011).

63. K. Chakarova, G. Petrova, M. Dimitrov, L. Dimitrov, G. Vayssilov, T. Tsoncheva, K. Hadjiivanov

„Coordination state of Cu+ ions in Cu-[Al]MCM-41”
Applied Catalysis B: Environmental 106, 186–194 (2011).

62. G. P. Petrova, G. N. Vayssilov, B. Galabov

„Enhanced reactivity of carbonyl compounds on MgO surface: A computational study”
Journal of Molecular Catalysis A: Chemical, 342–343, 67–73 (2011).

61. G. N. Vayssilov, Y. Lykhach, A. Migani, T. Staudt, G. P. Petrova, N. Tsud, T. Skála, A. Bruix, F. Illas, K. C. Prince, V. Matolín, K. M. Neyman, J. Libuda

„Support Nanostructure Boosts Oxygen Transfer to Catalytically Active Platinum Nanoparticles”
Nature Materials, 10, 310-315 (2011).

60. H. A. Aleksandrov, P. St. Petkov, G. N. Vayssilov

„Computational evaluation of the capability of transition metal exchanged zeolites for complete purification of hydrogen for fuel cell applications: the cheapest performs the best"
Energy & Environmental Science, 4, 1879-1885 (2011).

59. N. Rösch, G. P. Petrova, P. St. Petkov, A. Genest, S. Krüger, H. A. Aleksandrov, G. N. Vayssilov

„Impurity Atoms on Small Transition Metal Clusters. Insights from Density Functional Model Studies”
Topics in Catalysis, 54, 363-377 (2011).

58. A. Migani, G. N. Vayssilov, S. T. Bromley, F. Illas, K. M. Neyman

„Dramatic reduction of the oxygen vacancy formation energy in ceria particles: A possible key to their remarkable reactivity at the nanoscale”
Journal of Materials Chemistry, 20, 10535-10546 (2010).

57. A. Migani, G. N. Vayssilov, S. T. Bromley, F. Illas, K. M. Neyman

„Greatly facilitated oxygen vacancy formation in ceria nanocrystallites”
Chemical Communications, 46, 5936-5938 (2010).

56. М. A. Rangelov, G. P. Petrova, V. M. Yomtova, G. N. Vayssilov

„Catalytic Role of Vicinal OH in Ester Aminolysis: Proton Shuttle versus Hydrogen Bond Stabilization”
The Journal of Organic Chemistry 75, 6782–6792 (2010).

55. М. A. Rangelov, G. P. Petrova, V. M. Yomtova, G. N. Vayssilov

„Hierarchical Approach to Conformational Search and Selection of Computational Method in Modeling the Mechanism of Ester Ammonolysis”
Journal of Molecular Graphics and Modelling, 29, 246-255 (2010).

54. G. P. Petrova, G. N. Vayssilov, N. Rösch

„Redox Behavior of Small Metal Clusters with Respect to Hydrogen. The Effect of the Cluster Charge from Density Functional Results”
Physical Chemistry Chemical Physics, 12, 11015-11020 (2010).

53. H. A. Aleksandrov G. N. Vayssilov

„Theoretical investigation of ethane dehydrogenation on cationic Zn species in ZSM-5 zeolites—The second Al center in vicinity of the cation is essential for the accomplishment of the complete catalytic cycle”
Catalysis Today, 152, 78–87 (2010).

52. P. St. Petkov, G. P. Petrova, G. N. Vayssilov, N. Rösch

„Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh4, Ir4, and Pt4”
The Journal of Physical Chemistry C, 114, 8500–8506 (2010).

51. A. M. Shor, E. A. Ivanova Shor, S. Laletina, V. A. Nasluzov, G. N. Vayssilov, N. Rösch

„Effect of the size of the quantum region in a hybrid embedded-cluster scheme for zeolite systems”
Chemical Physics, 363, 33-41 (2009).

50. G. P. Petrova, G. N. Vayssilov, N. Rösch

„Hydrogen adsorption on zeolite-supported tetrairidium clusters. Thermodynamic modeling from density functional calculations”
The Journal of Physical Chemistry C, 112, 18572–18577 (2008).

49. P. St. Petkov, G. N. Vayssilov, S. Krüger, N. Rösch

„CO Coordination at XNi4 Clusters with Impurities X = H, C, O. A Density Functional Study”
The Journal of Physical Chemistry A, 112, 8523-8528 (2008).

48. P. St. Petkov, G. N. Vayssilov, S. Krüger, N. Rösch

„Density functional study of Ni6 clusters containing impurity atoms”
Chemical Physics, 348, 61-68 (2008).

47. A. M. Shor, E. A. Ivanova Shor, V. A. Nasluzov, G. N. Vayssilov, N. Rösch

„First Hybrid Embedding Scheme for Polar Covalent Materials Using an Extended Border Region to Minimize Boundary Effects on the Quantum Region”
Journal of Chemical Theory and Computation, 3, 2290-2300 (2007).

46. G. P. Petrova, G. N. Vayssilov, N. Rösch.

„Density Functional Study of Hydrogen Adsorption on Tetrairidium Supported on Hydroxylated and Dehydroxylated Zeolite Surfaces”
The Journal of Physical Chemistry C, 111, 14484-14492 (2007).

45. G. P. Petrova, G. N. Vayssilov, N. Rösch

„Density Functional Modeling of Reverse Hydrogen Spillover on Zeolite-Supported Tetrairidum Clusters”
Chemical Physics Letters, 444, 215-219 (2007).

44. E. A. Ivanova Shor, V. A. Nasluzov, A. M. Shor, G. N. Vayssilov, N. Rösch

„Reverse Hydrogen Spillover onto Zeolite-Supported Metal Clusters: An Embedded Cluster Density Functional Study of Models M6 (M = Rh, Ir, Au)”,
The Journal of Physical Chemistry C 111, 12340-12351 (2007).

43. E. Ivanova, M. Mihaylov, H. A. Aleksandrov, M. Daturi, F. Thibault-Starzyk, G. N. Vayssilov, N. Rösch, K. I. Hadjiivanov

„Unusual Carbonyl-Nitrosyl Complexes of Rh2+ in Rh-ZSM-5: A Combined FTIR Spectroscopy and Computational Study”
The Journal of Physical Chemistry C 111, 10412-10418 (2007).

42. P. St. Petkov, G. N. Vayssilov, S. Krüger, N. Rösch

„Influence of Single Impurity Atoms on the Structure, Electronic, and Magnetic Properties of Ni5 Clusters
The Journal of Physical Chemistry A 111, 2067-2076 (2007).

41. N. I. Petkova, R. D. Nikolova, A. G. Bojilova G. N. Vayssilov

„Influence of BH3 and alkaline cation released from the reduction agent on a tandem reduction/acylation reaction - a computational study”
International Journal of Quantum Chemistry, 107, 1814-1825 (2007).

40. H. A. Aleksandrov, G. N. Vayssilov, N. Rösch.

„Heterolytic dissociation and recombination of H2 over Zn,H-ZSM-5 zeolites - a density functional model study”
Journal of Molecular Catalysis A Chemical 256, 149-155 (2006).

39. M. A. Rangelov, G. N. Vayssilov, V. M. Yomtova, D. D. Petkov

„The Syn-Oriented 2-OH Provides a Favorable Proton Transfer Geometry in 1,2-Diol Monoester Aminolysis: Implications for the Ribosome Mechanism”
Journal of the American Chemical Society, 128, 4964-4965 (2006).

38. P. St. Petkov, G. N. Vayssilov, S. Krüger, N. Rösch

„Structure, stability, electronic and magnetic properties of Ni4 clusters containing impurity atoms”
Physical Chemistry Chemical Physics, 8, 1282–1291 (2006).

37. M. A. Rangelov, G. N. Vayssilov, D. D. Petkov

„Quantum Chemical Model Study of the Acyl Migration in 2`(3`)-Formylnucleosides”
International Journal of Quantum Chemistry, 106, 1346-1356 (2006).

36. N. Petkova, G. N. Vayssilov, R. Nikolova, A. Bojilova

„Theoretical elucidation of the regioselectivity in a tandem 1,4-hydride addition / acylation of diethylphosphonocoumarin”
Journal of Molecular Structure THEOCHEM, 759, 177-187 (2006).

35. R. Ch. Deka, V. A. Nasluzov, E. A. Ivanova Shor, A. M. Shor, G. N. Vayssilov, N. Rösch

„Comparison of All Sites for Ti Substitution in Zeolite TS-1 by an Accurate Embedded Cluster Method”
The Journal of Physical Chemistry B, 109, 24304-24310 (2005).

34. G. N. Vayssilov, N. Rösch

„Reverse Hydrogen Spillover in Supported Subnanosize Clusters of the Metals of Groups 8 to 11. A Computational Model Study”
Physical Chemistry Chemical Physics, 7, 4019-4026 (2005).

33. C. Bussai, S. Krüger, G. N. Vayssilov, N. Rösch

„The Cluster Ir4 and its Interaction with a Hydrogen Impurity. A Density Functional Study”
Physical Chemistry Chemical Physics, 7, 2656-2663 (2005).

32. E. A. Ivanova Shor, A. M. Shor, V. A. Nasluzov, G. N. Vayssilov, N. Rösch

„Effects of the aluminum content of a zeolite framework: A DFT/MM hybrid approach based on cluster models embedded in an elastic polarizable environment”
Journal of Chemical Theory and Computation, 1, 459-471 (2005).

31. H. A. Aleksandrov, G. N. Vayssilov, N. Rösch

„Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites”
Studies of Surface Science and Catalysis, 158A, 593-600 (2005).

30. M. A. Rangelov, G. N. Vayssilov, V. M. Yomtova, D. D. Petkov

„Theoretical Study of the o-OH Participation in Catechol Ester Ammonolysis”
Organic & Biomolecular Chemistry, 3, 737 – 744 (2005).

29. K. M. Neyman, G. N. Vayssilov, N. Rösch

„Transition Metal Clusters and Supported Species with Metal-Carbon Bonds from First-Principles Quantum Chemistry”
Journal of Organometallic Chemistry, 689, 4384-4394 (2004).

28. H. A. Aleksandrov, G. N. Vayssilov, N. Rösch

„Theoretical investigation of the coordination of N2 ligands to the cluster Ni3”
The Journal of Physical Chemistry A, 108, 6127-6144 (2004).

27. G. N. Vayssilov, N. Rösch

„Free and Zeolite-Supported Hexarhodium Clusters Affected by Adsorbed Light Atoms”
The Journal of Physical Chemistry B, 108, 180-197 (2004).

26. V. A. Nasluzov, E. A. Ivanova, A. M. Shor, G. N. Vayssilov, U. Birkenheuer, N. Rösch

„Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method”
The Journal of Physical Chemistry B, 107, 2228 – 2241 (2003).

25. G. N. Vayssilov, B. C. Gates, N. Rösch

„Oxidation of Supported Rhodium Clusters from Surface Hydroxyl Groups of the Support”
Angewandte Chemie, Int. Edition, 42, 1391 - 1394 (2003).

24. K. I. Hadjiivanov, G. N. Vayssilov

„Characterization of Oxide Surfaces and Zeolites by Carbon Monoxide as an IR Probe Molecule"
Advances in Catalysis, 47, 307-511 (2002).

23. R. D. Nikolova, G. N. Vayssilov, N. Rodios, A. Bojilova

„Regio- and Stereoselective [2+2] Photodimerization of 3-Substituted 2-Alkoxy-2-oxo-2H-1,2-benzoxaphosphorines"
Molecules 7, 420-432 (2002).

22. G. N. Vayssilov, N. Rösch

„A new interpretation of the IR bands of supported Rh(I) monocarbonyl complexes"
Journal of the American Chemical Society, 124, 3783 - 3786 (2002).

21. G. N. Vayssilov, N. Rösch

„Determination of the Basicity of Alkali-Exchanged Molecular Sieves",
Physical Chemistry Chemical Physics, 4, 146 - 148 (2002).

20. G. N. Vayssilov, N. Rösch

„Influence of Alkali and Alkaline Earth Cations on the Brønsted Acidity of Zeolites"
The Journal of Physical Chemistry B, 105, 4277 - 4284 (2001).

19. J. F. Goellner, B. C. Gates, G. N. Vayssilov, N. Rösch

„Structure and Bonding of a Site-Isolated Transition Metal Complex: Rhodium Dicarbonyl in Highly Dealuminated Zeolite Y"
Journal of the American Chemical Society 122, 8056 - 8066 (2000).

18. G. N. Vayssilov, J. A. Lercher, N. Rösch

„Interaction of Methanol with Alkali-Exchanged Molecular Sieves. II. Density Functional Study"
The Journal of Physical Chemistry B 104, 8614 - 8623 (2000).

17. G. N. Vayssilov, A. Hu, U. Birkenheuer, N. Rösch

„Dinitrogen as Probe Molecule of Alkali-Exchanged Zeolites. A Density Functional Study"
Journal of Molecular Catalysis A 162, 135 - 145 (2000).

16. G. N. Vayssilov, M. Staufer, T. Belling, K. M. Neyman, H. Knözinger, N. Rösch.

"Density functional studies of alkali-exchanged zeolites. Cation location at six-rings of different aluminium content"
Journal of Physical Chemistry B, 103, 7920 - 7928 (1999).

15. G. N. Vayssilov, N. Rösch.

"Density functional studies of alkali-exchanged zeolites. Basicity and core level shifts of framework oxygen atoms."
Journal of Catalysis, 186, 423 - 432 (1999).

14. G. N. Vayssilov, R. A. van Santen

"Catalytic activity of titanium silicalites - A DFT study"
Journal of Catalysis, 175, 170 - 174 (1998).

13. G. N. Vayssilov

"Structural and Physico-Chemical Features of Titanium Silicalites"
Catalysis Reviews - Science and Engineering, 39, 209 - 251 (1997).

12. G. N. Vayssilov, Z. Popova, S. Bratinova, A. Tuel

"Liquid Phase Oxidation of Alkylaromatic Hydrocarbons over Titanium Silicalites"
Studies of Surface Science and Catalysis, 110, 909 - 918 (1997).

11. G. N. Vayssilov, Z. Popova, A. Tuel

"Catalytic Oxidation of Anisole over Titanium Silicalite-1"
Chemical Engineering and Technology, 20, 333 - 337 (1997).

10. G. N. Vayssilov

"Theoretical Models for Description of the Gas-Solid Surface Vibrational Interactions"
Advances in Colloid and Interface Science, 57, 123 - 159 (1995).

9. G. N. Vayssilov

"Structure and catalytic transformation of lower hydrocarbons on single-crystal surfaces of transition metals"
Advances in Colloid and Interface Science, 47, 25 - 57 (1993).

8. G. N. Vayssilov

"Effect of Vibrational Interaction on the Rate of Dissociation of Adsorbed Molecules - Ethene on Nickel Surface"
Journal of the Chemical Society, Faraday Transactions, 89, 2049 - 2053 (1993).

7. G. N. Vayssilov

"Influence of the Solid Surface Vibrations on the Rate Constants of Surface Reactions"
Advances in Colloid and Interface Science, 43, 51 - 85 (1993).

6. G. N. Vayssilov, M. Yankov, A. Hamid

"Para-selective Alkylation of Toluene with Methanol over ZSM-5 Zeolites - a Kinetic Model"
Applied Catalysis A, 94, 117 - 130 (1993).

5. R. Tsekov, G. Vayssilov

"Quantum Brownian Motion and Classical Diffusion"
Chemical Physics Letters, 195, 423 - 426 (1992).

4. G. N. Vayssilov

"Interaction between Surface Phonons and Bond Vibrations of Molecule Adsorbed Perpendicularly to the Solid Surface"
Journal of the Chemical Society, Faraday Transactions, 88, 1627 - 1630 (1992).

3. R. Tsekov, G. Vayssilov

"Memory Effect on Pre-exponential Factor of Rate Constant for Dissociation of Adsorbed Molecules"
Journal of Physical Chemistry, 96, 3452 - 3454 (1992).

2. G. Vayssilov, R. Tsekov

"Temperature Dependence of Rate Constant for Dissociation of Adsorbed Molecules"
Chemical Physics Letters, 188, 497 - 500 (1992).

1. G. Vayssilov, R. Tsekov

"Energy Transfer in Adsorbed Molecule - Solid Surface Vibration Interactions"
Surface Science, 255, 355 - 360 (1991).

 

Research papers and reviews in other journals

7. H. A. Aleksandrov, P. St. Petkov, G. N. Vayssilov

“Computational Modeling of Coordination Chemistry of Transition Metal Cations in Zeolites and in Metal-organic Frameworks”

Current Physical Chemistry 2, 189-199 (2012).

6. G. N. Vayssilov

„High Level Computational Modeling – a Successful Approach to the Understanding the Behavior and Design of New Materials
in “Advances in Bulgarian Science”, Published by NACID, Sofia, 2005, pp. 7-18

5. G. N. Vayssilov

"Theoretical modelling of propane partial oxidation over titanium silicalites"
in Catalytic Activation and Functionalisation of Light Alkanes, E. G. Derouane et al. (Eds.), Kluwer, Dordrecht, 1998, pp. 439 - 445.

4. Z. Popova, G. N. Vayssilov, K. Genov

"On the mechanisms of organic compounds oxidation with hydrogen peroxide over titanium silicalites"
Annuaire de l'Universite de Sofia, 90, 221 - 236 (1998).

3. G. N. Vayssilov

"Vibrational Interactions and Transformations of Ethylene and Acetylene on Metal Surfaces"
Annuaire de l'Universite de Sofia, 90, 195 - 202 (1998).

2. G. N. Vayssilov, Z. Popova, I. Topalova, M. Yankov, L. Dimitrov

"Oxidation of Aromatic Compounds in Presence of Titanium Silicalite TS-1"
in Proceedings of the 8th International Symposium on Heterogeneous Catalysis, A. Andreev et al. (Eds.), Institute of Catalysis, BAN, Sofia, 1996, pp. 541 - 546.

1. G. N. Vayssilov, M. Yankov, Z. Popova, L. Dimitrov

"Partial Oxidation of Activated Aromatics on Molecular Sieve Catalysts"
in Catalysis of Organic Reactions, M. G. Scaros and M. L. Prunier (Eds.), Marcel Dekker, New York, 1994, pp. 493 - 496.