Computational elucidation of the reaction mechanism for synthesis of pyrrolidinedione derivatives via Nef-type rearrangement – cyclization reaction

por Ilieva, Eleonora D., Petrova, Galina P., Nikolova, Rositca D., Vayssilov, Georgi N.
Publicado 2018

Sodium and Magnesium Ion Location at the Backbone and at the Nucleobase of RNA: Ab Initio Molecular Dynamics in Water Solution

por Kolev, Stefan K., St. Petkov, Petko, Milenov, Teodor I., Vayssilov, Georgi N.
Publicado 2022

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

One Ca(2+) Site in CaNaY Zeolite Can Attach Three CO(2) Molecules

por Drenchev, Nikola L., Ivanova, Elena Z., Mihaylov, Mihail Y., Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Hadjiivanov, Konstantin I.
Publicado 2023

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

Biomimetic CO oxidation below −100 °C by a nitrate-containing metal-free microporous system

por Khivantsev, Konstantin, Jaegers, Nicholas R., Aleksandrov, Hristiyan A., Kovarik, Libor, Derewinski, Miroslaw A., Wang, Yong, Vayssilov, Georgi N., Szanyi, Janos
Publicado 2021

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