Search filters

List of works by Georgi N. Vayssilov

A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the 13CO2 and 13CO Adsorption on the Metal–Organic Framework Cu2.97Zn0.03(btc)2

article

A new interpretation of the IR bands of supported Rh(I) monocarbonyl complexes

scientific article published on 01 April 2002

Ab initio molecular dynamics of Na⁺ and Mg²⁺ countercations at the backbone of RNA in water solution

scientific article published on 17 May 2013

Achieving Atomic Dispersion of Highly Loaded Transition Metals in Small-pore Zeolite SSZ-13: A New Class of High-capacity and High-efficiency Low Temperature CO and NOx Adsorbers

scientific article published on 12 November 2018

Approaching complexity of alkyl hydrogenation on Pd via density-functional modelling

scientific article published in August 2017

CO coordination at XNi4 clusters with impurities X = H, C, O. A density functional study

scientific article published on 21 August 2008

Can the state of platinum species be unambiguously determined by the stretching frequency of an adsorbed CO probe molecule?

scientific article published on 22 July 2016

Catalytic role of vicinal OH in ester aminolysis: proton shuttle versus hydrogen bond stabilization

scientific article published on October 2010

Comparison of all sites for Ti substitution in zeolite TS-1 by an accurate embedded-cluster method.

scientific article published in December 2005

Defects in MOFs: a thorough characterization.

scientific article

Density Functional Modeling of the Interactions of Platinum Clusters with CeO2 Nanoparticles of Different Size

Density functional study of hydrogen bond formation between methanol and organic molecules containing Cl, F, NH2, OH, and COOH functional groups

scientific article published on 10 November 2011

Determination of the optimal position of adjacent proton-donor centers for the activation or inhibition of peptide bond formation--a computational model study

scientific article published on 22 June 2011

Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale

article by Annapaola Migani et al published 2010 in Journal of Materials Chemistry

Effects of deposited Pt particles on the reducibility of CeO2(111)

scientific article published on 17 May 2011

Effects of the Aluminum Content of a Zeolite Framework:  A DFT/MM Hybrid Approach Based on Cluster Models Embedded in an Elastic Polarizable Environment

scientific article published on 01 May 2005

First Hybrid Embedding Scheme for Polar Covalent Materials Using an Extended Border Region To Minimize Boundary Effects on the Quantum Region

scientific article published on 01 November 2007

Formation of N3(-) during interaction of NO with reduced ceria

scientific article published on 01 April 2015

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

scientific article published on 02 July 2010

Hierarchical approach to conformational search and selection of computational method in modeling the mechanism of ester ammonolysis.

scientific article published on 30 July 2010

How absorbed hydrogen affects the catalytic activity of transition metals

scientific article published on 07 October 2014

Hydrogen Atom Transfer from Water or Alcohols Activated by Presolvated Electrons.

scientific article

Hydrophobic Tungsten-Containing MFI-Type Zeolite Films for Exhaust Gas Detection

scientific article published on 22 March 2019

Influence of single impurity atoms on the structure, electronic, and magnetic properties of Ni5 clusters

scientific article published on 28 February 2007

Inhibition of palm oil oxidation by zeolite nanocrystals

scientific article published on 4 May 2015

Interaction of Na, K, Mg and Ca counter cations with RNA

scientific article published on 01 May 2018

One-pot synthesis of silanol-free nanosized MFI zeolite

scientific article published on 31 July 2017

Optimization and in-vitro/in-vivo evaluation of doxorubicin-loaded chitosan-alginate nanoparticles using a melanoma mouse model

scientific article published on 06 December 2018

Oxidation of supported rhodium clusters by support hydroxy groups

scientific article published on 01 March 2003

Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions

scientific article published on 18 February 2014

Preface: Third Humboldt Conference on Computational Chemistry

Preferential location of zirconium dopants in cerium dioxide nanoparticles and the effects of doping on their reducibility: a DFT study

scientific article published on 17 November 2020

Reassignment of the Vibrational Spectra of Carbonates, Formates, and Related Surface Species on Ceria: A Combined Density Functional and Infrared Spectroscopy Investigation

Redox behavior of small metal clusters with respect to hydrogen. The effect of the cluster charge from density functional results

scientific article published on 29 July 2010

Regio- and Stereoselective [2+2] Photodimerization of 3-Substituted 2-Alkoxy-2-oxo-2-1,2-benzoxaphosphorines

scientific article published on 31 May 2002

Relative stability and reducibility of CeO2 and Rh/CeO2 species on the surface and in the cavities of γ-Al2O3: a periodic DFT study

scientific article

Reverse hydrogen spillover in supported subnanosize clusters of the metals of groups 8 to 11. A computational model study

scientific article published on 01 December 2005

Reverse hydrogen spillover on and hydrogenation of supported metal clusters: insights from computational model studies.

scientific article published on 22 February 2012

Stabilization of Small Platinum Nanoparticles on Pt–CeO2 Thin Film Electrocatalysts During Methanol Oxidation

Structure, stability, electronic and magnetic properties of Ni4 clusters containing impurity atoms

scientific article published on 16 February 2006

Subsurface Carbon: A General Feature of Noble Metals

scientific article published on 04 January 2019

Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles

scientific article published on 20 March 2011

Tamoxifen Delivery System Based on PEGylated Magnetic MCM-41 Silica

scientific article published on 04 November 2020

The cluster Ir4 and its interaction with a hydrogen impurity. A density functional study

scientific article published on 26 May 2005

The structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling.

scientific article published on June 2015

The syn-oriented 2-OH provides a favorable proton transfer geometry in 1,2-diol monoester aminolysis: implications for the ribosome mechanism

scientific article published on 01 April 2006

Theoretical and Experimental Local Reactivity Parameters of 3-Substituted Coumarin Derivatives

scientific article published on 11 November 2014

Theoretical study of the o-OH participation in catechol ester ammonolysis

scientific article published on 3 February 2005

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

scientific article published on 20 July 2019

Paulina is supported by:

About Paulina

Help