List of works - Lyudmila V. Moskaleva

Ab initio chemical kinetics for H + NCN: prediction of NCN heat of formation and reaction product branching via doublet and quartet surfaces

scientific article published on 3 July 2013

Assessment of PBE+U and HSE06 methods and determination of optimal parameter U for the structural and energetic properties of rare earth oxides

scientific article published on 01 October 2020

Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

scientific article published on 23 December 2019

Comparative density functional study of the complexes [UO2(CO3)3]4- and [(UO2)3(CO3)6]6- in aqueous solution

scientific article published on 24 May 2010

Density Functional Embedded Cluster Study of Cu4, Ag4and Au4Species Interacting with Oxygen Vacancies on the MgO(001) Surface

scientific article published on 01 January 2007

How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations

scientific article published in 2017

Microscopic models of PdZn alloy catalysts: structure and reactivity in methanol decomposition

scientific article published on 24 April 2007

MoB/g-C3 N4 Interface Materials as a Schottky Catalyst to Boost Hydrogen Evolution

scientific article

Modeling Adsorption of the Uranyl Dication on the Hydroxylated α-Al2O3(0001) Surface in an Aqueous Medium. Density Functional Study

scientific article published on 01 February 2006

Optical Spectra of Cu, Ag, and Au Monomers and Dimers at Regular Sites and Oxygen Vacancies of the MgO(001) Surface. A Systematic Time-Dependent Density Functional Study Using Embedded Cluster Models†

scientific article published on 04 May 2007

Role of Solvation in the Reduction of the Uranyl Dication by Water: A Density Functional Study

scientific article published on 01 June 2004

Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold

scientific article published on 25 January 2011

Surface Composition of Materials Used as Catalysts for Methanol Steam Reforming: A Theoretical Study

article

Systematic DFT Study of Gas Phase and Solvated Uranyl and Neptunyl Complexes [AnO2X4]n(An = U, Np; X = F, Cl, OH,n= −2; X = H2O,n= +2)

scientific article published on 01 February 2006

The Heat of Formation of the Uranyl Dication: Theoretical Evaluation Based on Relativistic Density Functional Calculations

scientific article published on 01 December 2005

The heat of formation of gaseous PuO22+from relativistic density functional calculations

scientific article published on 05 July 2006

Tracking down the origin of peculiar vibrational spectra of aromatic self-assembled thiolate monolayers

scientific article published on 01 December 2018

Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis

scientific article published on 15 August 2016

List of works by Lyudmila V. Moskaleva