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List of works by Anastassia N. Alexandrova

AFFCK: Adaptive Force-Field-Assisted ab Initio Coalescence Kick Method for Global Minimum Search

scientific article published on 28 April 2015

Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can.

scientific article published on 2 February 2018

Ambient methane functionalization initiated by electrochemical oxidation of a vanadium (V)-oxo dimer

scientific article published on 23 July 2020

Arachno, nido, and closo aromatic isomers of the Li6B6H6 molecule.

scientific article

Artificial Photosynthesis on TiO2-Passivated InP Nanopillars

scientific article published on 12 August 2015

Assessing the Bonding Properties of Individual Molecular Orbitals.

scientific article published on 30 November 2015

B13+ : a photodriven molecular Wankel engine.

scientific article

Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al2O3.

scientific article published on 31 July 2017

Building Structures Atom by Atom via Electron Beam Manipulation

scientific article published on 26 August 2018

Building Structures Atom by Atom via Electron Beam Manipulation

scientific article published on 01 February 2019

CO2 Hydrogenation to Formate and Formic Acid by Bimetallic Palladium-Copper Hydride Clusters

scientific article published on 06 April 2020

Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination

scientific article

Charge Density in Enzyme Active Site as a Descriptor of Electrostatic Preorganization

scientific article published on 05 March 2019

Computational Design of Clusters for Catalysis

scientific article published on 28 February 2018

Computational treatment of metalloproteins

scientific article published on 14 April 2015

Conservative tryptophan mutants of the protein tyrosine phosphatase YopH exhibit impaired WPD-loop function and crystallize with divanadate esters in their active sites

scientific article

Correction to "Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt7 on Al2O3"

scientific article published on 03 October 2018

Correction to Artificial Photosynthesis on TiO2-Passivated InP Nanopillars

scientific article published on 21 December 2015

Correction to Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant State Electron Density

scientific article published on 15 December 2021

Correction to Oxygen Vacancies of Anatase 101: Extreme Sensitivity to the Density Functional Theory Method

scientific article published on 28 June 2016

Cu,Zn-superoxide dismutase without Zn is folded but catalytically inactive

scientific article

Cu3C4-: a new sandwich molecule with two revolving C2(2-) units

scientific article

Development of New Deoxycytidine Kinase Inhibitors and Noninvasive in Vivo Evaluation Using Positron Emission Tomography

scientific article

Dodecaborane-Based Dopants Designed to Shield Anion Electrostatics Lead to Increased Carrier Mobility in a Doped Conjugated Polymer

scientific article published on 23 January 2019

Double σ-Aromaticity in a Surface-Deposited Cluster: Pd4 on TiO2 (110).

scientific article

Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane

scientific article published on 19 December 2018

Dynamical Bonding Driving Mixed Valency in a Metal Boride

scientific article published on 22 March 2020

Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis

scientific article published on 17 January 2019

Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization

scientific article published on 16 November 2016

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

scientific article published on 24 January 2020

Erratum: "The PtAl(-) and PtAl2 (-) anions: Theoretical and photoelectron spectroscopic characterization" [J. Chem. Phys. 140, 164316 (2014)].

scientific article published in March 2015

Fjord-edge Graphene Nanoribbons with Site-Specific Nitrogen Substitution

scientific article published on 07 September 2020

Flattening the b(6)h(6)(2-) octahedron Ab initio prediction of a new family of planar all-boron aromatic molecules

scientific article

Hepta- and octacoordinate boron in molecular wheels of eight- and nine-atom boron clusters: observation and confirmation

scientific article published in December 2003

Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis

scientific article

How metal substitution affects the enzymatic activity of catechol-o-methyltransferase

scientific article

Hybrid dynamics simulation engine for metalloproteins

scientific article

In situ spacecraft observations of a structured electron diffusion region during magnetopause reconnection

scientific article published on 01 April 2019

Installation of internal electric fields by non-redox active cations in transition metal complexes

scientific article published on 09 September 2019

Lithium cluster anions: photoelectron spectroscopy and ab initio calculations

scientific article published in January 2011

Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt7 on Al2O3.

scientific article published on 18 March 2018

Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant State Electron Density

scientific article published on 03 September 2021

Metal-Dependent Activity of Fe and Ni Acireductone Dioxygenases: How Two Electrons Reroute the Catalytic Pathway ⬇️

scientific article published on May 13, 2013

Metavanadate at the active site of the phosphatase VHZ

scientific article published on 22 August 2012

Molecular wheel B8(2-) as a new inorganic ligand. photoelectron spectroscopy and ab initio characterization of LiB8(-)

scientific article published on 01 June 2004

Mysteries of metals in metalloenzymes

scientific article published on 10 September 2014

Mystery of Three Borides: Differential Metal–Boron Bonding Governing Superhard Structures

article by Paul J. Robinson et al published 16 November 2017 in Chemistry of Materials

On the mechanism and rate of spontaneous decomposition of amino acids ⬇️

scientific article published on October 31, 2011

On the structure and chemical bonding of Si6(2-) and Si6(2-) in NaSi6(-) upon Na+ coordination

scientific article published in March 2006

Origin of the activity drop with the E50D variant of catalytic antibody 34E4 for Kemp elimination

scientific article published on January 2009

Photoelectron spectroscopic and computational study of the PtMgH3,5(-) cluster anions

scientific article published on 04 July 2016

Photoelectron spectroscopic and theoretical study of the [HPd(η(2)-H2)](-) cluster anion

scientific article published in September 2015

Photoelectron spectroscopy and ab initio study of the doubly antiaromatic B(6) (2-) dianion in the LiB(6) (-) cluster

scientific article published in February 2005

Photooxidative Generation of Dodecaborate-Based Weakly Coordinating Anions

scientific article published on 25 June 2019

Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion ⬇️

scientific article published on November 1, 2007

Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity.

scientific article published in March 2017

Predictive methods for computational metalloenzyme redesign - a test case with carboxypeptidase A.

scientific article published on 14 November 2016

Pt8 cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization

scientific article published on 01 November 2019

PtZnH5(-), A σ-Aromatic Cluster

scientific article

Quantified electrostatic preorganization in enzymes using the geometry of the electron charge density.

scientific article published on 24 April 2017

Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling

scientific article published on 06 April 2020

Recognition of platinum-DNA adducts by HMGB1a

scientific article published on 14 September 2012

Resonant and Selective Excitation of Photocatalytically Active Defect Sites in TiO2

scientific article published on 01 March 2019

Rigid substructure search

scientific article

Search for the Lin(0/+1/-1) (n = 5-7) Lowest-Energy Structures Using the ab Initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters

scientific article published in July 2005

SmB6- Cluster Anion: Covalency Involving f Orbitals

scientific article

Sn-modification of Pt7/alumina model catalysts: Suppression of carbon deposition and enhanced thermal stability

scientific article published on 01 January 2020

Structure of the Na(x)Cl(x+1) (-) (x=1-4) clusters via ab initio genetic algorithm and photoelectron spectroscopy

scientific article published in September 2004

Structure, stability, and mobility of small Pd clusters on the stoichiometric and defective TiO2 (110) surfaces ⬇️

scientific article published on November 7, 2011

Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.

scientific article

Surface chemical trapping of optical cycling centers

scientific article published on 16 December 2020

The PtAl(-) and PtAl2(-) anions: theoretical and photoelectron spectroscopic characterization

scientific article published in April 2014

The Role of the Flexible L43-S54 Protein Loop in the CcrA Metallo-β-lactamase in Binding Structurally Dissimilar β-Lactam Antibiotics.

scientific article

Titr-DMD—A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework

scientific article published on 24 June 2021

Towards a Single Chemical Model for Understanding Lanthanide Hexaborides

scientific article published on 04 October 2020

Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin

scientific article published on 20 May 2020

Uncovered Dynamic Coupling Resolves the Ambiguous Mechanism of Phenylalanine Hydroxylase Oxygen Binding

scientific article published on 17 May 2019

Visible-Light-Induced Olefin Activation Using 3D Aromatic Boron-Rich Cluster Photooxidants.

scientific article

Why Boron Nitride is such a Selective Catalyst for the Oxidative Dehydrogenation of Propane

scientific article published on 22 June 2020

Why urea eliminates ammonia rather than hydrolyzes in aqueous solution

scientific article

Why urease is a di-nickel enzyme whereas the CcrA β-lactamase is a di-zinc enzyme

scientific article

σ-Aromaticity in polyhydride complexes of Ru, Ir, Os, and Pt.

scientific article

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