Complexation of biologically essential (mono- and divalent) metal cations to cucurbiturils: a DFT/SMD evaluation of the key factors governing the host–guest recognition

por Kircheva, Nikoleta, Dobrev, Stefan, Dasheva, Lyubima, Koleva, Iskra, Nikolova, Valya, Angelova, Silvia, Dudev, Todor
Publicado 2020

Structure and reducibility of yttrium-doped cerium dioxide nanoparticles and (111) surface

por Aleksandrov, Hristiyan A., Koleva, Iskra Z., Neyman, Konstantin M., Tabakova, Tatyana T., Vayssilov, Georgi N.
Publicado 2018

Subsurface Carbon: A General Feature of Noble Metals

por Piqué, Oriol, Koleva, Iskra Z., Viñes, Francesc, Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Illas, Francesc
Publicado 2019

Charting the Atomic C Interaction with Transition Metal Surfaces

por Piqué, Oriol, Koleva, Iskra Z., Bruix, Albert, Viñes, Francesc, Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Illas, Francesc
Publicado 2022

Understanding of Active Sites and Interconversion of Pd and PdO during CH(4) Oxidation

por Oh, Dong Gun, Aleksandrov, Hristiyan A., Kim, Haneul, Koleva, Iskra Z., Khivantsev, Konstantin, Vayssilov, Georgi N., Kwak, Ja Hun
Publicado 2023

Defect Formation, T-Atom Substitution and Adsorption of Guest Molecules in MSE-Type Zeolite Framework—DFT Modeling

por Petkov, Petko St., Simeonova, Kristina, Koleva, Iskra Z., Aleksandrov, Hristiyan A., Kubota, Yoshihiro, Inagaki, Satoshi, Valtchev, Valentin, Vayssilov, Georgi N.
Publicado 2021

Identification of the mechanism of NO reduction with ammonia (SCR) on zeolite catalysts

por Khivantsev, Konstantin, Kwak, Ja-Hun, Jaegers, Nicholas R., Koleva, Iskra Z., Vayssilov, Georgi N., Derewinski, Miroslaw A., Wang, Yong, Aleksandrov, Hristiyan A., Szanyi, Janos
Publicado 2022

Tamoxifen Delivery System Based on PEGylated Magnetic MCM-41 Silica

por Popova, Margarita, Koseva, Neli, Trendafilova, Ivalina, Lazarova, Hristina, Mitova, Violeta, Mihály, Judith, Momekova, Denitsa, Momekov, Georgi, Koleva, Iskra Z., Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Szegedi, Ágnes
Publicado 2020

Efficient Synthesis of Fluorescent Coumarins and Phosphorous-Containing Coumarin-Type Heterocycles via Palladium Catalyzed Cross-Coupling Reactions

por Lyapchev, Rumen, Koleva, Ana I., Koleva, Iskra Z., Subev, Kristian, Madzharova, Ivelina, Simeonova, Kristina B., Petkova-Yankova, Nevena, Morgenstern, Bernd, Lozanova, Vesela, Petrov, Petar Y., Nikolova, Rositca D.
Publicado 2022