A. Alexandrova

发表

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

Anastassia N. Alexandrova, Paul S. Weiss, Philippe Sautet, 2018, ACS nano.

Molecular basis for nanoscopic membrane curvature generation from quantum mechanical models and synthetic transporter sequences.

G. Wong, G. Tew, N. Schmidt, 2012, Journal of the American Chemical Society.

Title Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography

Jennifer M Murphy, M. Phelps, A. Lavie, 2013 .

Computational treatment of metalloproteins.

A. Alexandrova, Michael R. Nechay, Crystal Valdez, 2015, The journal of physical chemistry. B.

Pathway toward Optical Cycling and Laser Cooling of Functionalized Arenes.

Justin R. Caram, J. Doyle, J. Caram, 2022, The journal of physical chemistry letters.

How Metal Substitution Affects the Enzymatic Activity of Catechol-O-Methyltransferase

M. Sparta, A. Alexandrova, 2012, PloS one.

Computational design and characterisation of artificial enzymes for Kemp elimination

M. Sparta, A. Alexandrova, 2011 .

Electron Density Geometry and the Quantum Theory of Atoms in Molecules.

M. Eberhart, A. Alexandrova, T. Wilson, 2021, The journal of physical chemistry. A.

Resonant and Selective Excitation of Photocatalytically Active Defect Sites in TiO2.

G. Shen, S. Cronin, J. Dawlaty, 2019, ACS applied materials & interfaces.

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

Alexander M. Spokoyny, Brianna M Upton, Bryan M. Hunter, 2016, Journal of the American Chemical Society.

Recent Innovations in Solid-State and Molecular Qubits for Quantum Information Applications.

A. Alexandrova, Robert H Lavroff, Doran L Pennington, 2021, The journal of physical chemistry. B.

Recent Innovations in Solid-State and Molecular Qubits for Quantum Information Applications

A. Alexandrova, Robert H Lavroff, Doran L Pennington, 2021, The Journal of Physical Chemistry C.

Recent Innovations in Solid-State and Molecular Qubits for Quantum Information Applications.

A. Alexandrova, Robert H Lavroff, Doran L Pennington, 2021, The journal of physical chemistry letters.

Recent Innovations in Solid-State and Molecular Qubits for Quantum Information Applications.

A. Alexandrova, Robert H Lavroff, Doran L Pennington, 2021, The journal of physical chemistry. A.

B13+ : a photodriven molecular Wankel engine.

M. Sparta, A. Alexandrova, Alina P. Sergeeva, 2012, Angewandte Chemie.

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

A. Alexandrova, Huanchen Zhai, Mai-Anh Ha, 2015, Journal of chemical theory and computation.

Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography.

Jennifer M Murphy, M. Phelps, A. Lavie, 2013, Journal of medicinal chemistry.

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

Xinxing Zhang, G. Ganteför, Kit H. Bowen, 2016, Physical chemistry chemical physics : PCCP.

PtZnH 5 − , A σ ‑ Aromatic Cluster

Xinxing Zhang, G. Ganteför, Gaoxiang Liu, 2014 .

H·(H2O)n clusters: microsolvation of the hydrogen atom via molecular ab initio gradient embedded genetic algorithm (GEGA).

A. Alexandrova, 2010, The journal of physical chemistry. A.

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

A. Alexandrova, Jin Zhang, 2011, The Journal of chemical physics.

Heterogeneous Intramolecular Electric Field as a Descriptor of Diels-Alder Reactivity.

A. Alexandrova, M. Hennefarth, 2020, The journal of physical chemistry. A.

Photoinduced Carrier Generation and Distribution in Solution-Deposited Titanyl Phthalocyanine Monolayers

P. Sautet, A. Alexandrova, Kristopher K. Barr, 2020 .

Moving Mountains: Reshaping the Activity Volcano of Electrocatalysis with Fluxional Subnano Clusters

J. Munárriz, A. Alexandrova, C. Dickerson, 2021 .

Mechanism of CO 2 Photocatalytic Reduction to Methane and Methanol on Defected Anatase TiO 2 (101): A Density Functional Theory Study

Xue-qing Gong, A. Alexandrova, Ji-Yuan Liu, 2020 .

Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites

P. Sautet, E. Jimenez-Izal, A. Alexandrova, 2020, ACS Catalysis.

Promoting the Cleavage of C–O Bonds at the Interface between a Metal Oxide Cluster and a Co(0001) Support

L. Kovarik, Jean-Sabin McEwen, N. Kruse, 2020, ACS Catalysis.

Diborane Interactions with Pt7/alumina: Preparation of Size-Controlled Borated Pt Model Catalysts

S. Anderson, Eric T. Baxter, A. Alexandrova, 2018 .

Origin of extraordinary stability of square-planar carbon atoms in surface carbides of cobalt and nickel.

M. Saeys, Q. Trịnh, A. Alexandrova, 2015, Angewandte Chemie.

Inverse molecular design of alkoxides and phenoxides for aqueous direct air capture of CO 2

Jenny Y. Yang, A. Alexandrova, Zisheng Zhang, 2022, Proceedings of the National Academy of Sciences.

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

A. Alexandrova, Huanchen Zhai, 2018, The journal of physical chemistry letters.

Influence of Terminal Carboxyl Groups on the Structure and Reactivity of Functionalized m-Carboranethiolate Self-Assembled Monolayers

Brian J. Levandowski, K. Houk, P. Weiss, 2020 .

Fluxionality of Catalytic Clusters: When It Matters and How to Address It

A. Alexandrova, Huanchen Zhai, 2017 .

Electrostatic regulation of blue copper sites

A. Alexandrova, Daniel Bím, 2021, Chemical science.

Molecular design of redox carriers for electrochemical CO2 capture and concentration.

Fikile R. Brushett, Jenny Y. Yang, A. Alexandrova, 2022, Chemical Society reviews.

Surface‐supported cluster catalysis: Ensembles of metastable states run the show

A. Alexandrova, Borna Zandkarimi, 2019, WIREs Computational Molecular Science.

Surface chemical trapping of optical cycling centers.

Justin R. Caram, T. Atallah, J. Caram, 2020, Physical chemistry chemical physics : PCCP.

Mysteries of metals in metalloenzymes.

Quentin A. Smith, A. Alexandrova, Michael R. Nechay, 2014, Accounts of chemical research.

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

A. Alexandrova, Jin Zhang, 2011, The journal of physical chemistry letters.

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions.

P. Sautet, Ziyang Wei, A. Alexandrova, 2022, Journal of the American Chemical Society.

The role of alkali metal cations and platinum-surface hydroxyl in the alkaline hydrogen evolution reaction

X. Duan, Yu Huang, Zhihong Huang, 2022, Nature Catalysis.

Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality

P. Sautet, A. Alexandrova, Han Guo, 2021, ACS Catalysis.

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

Alexander M. Spokoyny, S. Tolbert, B. Schwartz, 2019, Advanced materials.

Microscopic Study of Atomic Layer Deposition of TiO2 on GaAs and Its Photocatalytic Application

S. Cronin, M. Mecklenburg, Jing Qiu, 2015 .

Works Title Microscopic Study of Atomic Layer Deposition of TiO 2 on GaAs and Its Photocatalytic Application Permalink

S. Cronin, M. Mecklenburg, Jing Qiu, 2015 .

Functionalizing aromatic compounds with optical cycling centres

Justin R. Caram, J. Doyle, J. Caram, 2022, Nature Chemistry.

Structure-Guided Development of Deoxycytidine Kinase Inhibitors with Nanomolar Affinity and Improved Metabolic Stability

A. Lavie, J. Czernin, B. Santarsiero, 2014, Journal of medicinal chemistry.

Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β.

A. Alexandrova, David J. Reilley, Zaher Arraf, 2021, The journal of physical chemistry. B.

Histidine‐Mediated Ion Specific Effects Enable Salt Tolerance of a Pore‐Forming Marine Antimicrobial Peptide

Ernest Y Lee, G. Wong, Michelle W. Lee, 2022, Angewandte Chemie.

Photoelectron Spectroscopy and ab Initio Study of B3- and B4- Anions and Their Neutrals

Lai‐Sheng Wang, Hua‐Jin Zhai, V. G. Zakrzewski, 2003 .

Oxidative Dehydrogenation of Cyclohexane by Cu vs Pd Clusters: Selectivity Control by Specific Cluster Dynamics

S. Seifert, A. Halder, Š. Vajda, 2020, ChemCatChem.

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

N. Dokholyan, K. Popov, A. Alexandrova, 2019, The journal of physical chemistry. B.

Correction to Rutile-Deposited Pt–Pd Clusters: A Hypothesis Regarding the Stability at 50/50 Ratio

J. Dadras, A. Alexandrova, Mai‐Anh Ha, 2014 .

Laser Spectroscopy of Aromatic Molecules with Optical Cycling Centers: Strontium(I) Phenoxides

Justin R. Caram, J. Caram, E. Hudson, 2022, The journal of physical chemistry letters.

Can Fluxionality of Subnanometer Cluster Catalysts Solely Cause Non-Arrhenius Behavior in Catalysis?

A. Alexandrova, Borna Zandkarimi, 2020 .

An Artificial Intelligence Framework for Optimal Drug Design

D. D. de Alwis, P. Bloomingdale, A. Alexandrova, 2022, bioRxiv.

Fully Saturated Hydrocarbons as Hosts of Optical Cycling Centers.

A. Alexandrova, C. Dickerson, Han Guo, 2022, The journal of physical chemistry. A.

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

Hao Ming Chen, Chong Liu, Jack Fuller, 2020 .

Computational and Experimental Design of Quinones for Electrochemical CO2 Capture and Concentration

Jenny Y. Yang, A. Alexandrova, Daniel Bím, 2022, ACS Sustainable Chemistry & Engineering.

Bond Bundle Analysis of Ketosteroid Isomerase.

M. Eberhart, A. Alexandrova, T. Wilson, 2022, The journal of physical chemistry. B.

Inverse molecular design of alkoxides and phenoxides for aqueous direct air capture of CO2

Jenny Y. Yang, A. Alexandrova, Zisheng Zhang, 2021, Proceedings of the National Academy of Sciences of the United States of America.

Geometry Change in a Series of Zirconium Compounds during Lactide Ring-Opening Polymerization

A. Alexandrova, P. Diaconescu, A. Lai, 2018, Organometallics.

Photooxidative Generation of Dodecaborate-Based Weakly Coordinating Anions.

Alexander M. Spokoyny, P. Král, H. Gray, 2019, Inorganic chemistry.

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

J. Ziller, Jack Fuller, Jenny Y. Yang, 2019, Chemical science.

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

Hao Ming Chen, Chong Liu, Jack Fuller, 2020, Nature Communications.

Electron Density Geometry and the Quantum Theory of Atoms in Molecules.

M. Eberhart, A. Alexandrova, T. Wilson, 2021, The journal of physical chemistry. A.

Electron Density Geometry and the Quantum Theory of Atoms in Molecules

M. Eberhart, A. Alexandrova, T. Wilson, 2021 .

Electron Density Geometry and the Quantum Theory of Atoms in Molecules

M. Eberhart, A. Alexandrova, T. Wilson, 2021 .

Why urea eliminates ammonia rather than hydrolyzes in aqueous solution.

W. L. Jorgensen, A. Alexandrova, 2007, The journal of physical chemistry. B.

Selected AB4(2-/-) (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn4(2-/-).

M. Kowal, M. Nayhouse, Arek V Melkonian, 2012, Physical chemistry chemical physics : PCCP.

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

Anastassia N Alexandrova, Alexander I Boldyrev, Lai‐Sheng Wang, 2005, The Journal of chemical physics.

Fjord-edge Graphene Nanoribbons with Site-Specific Nitrogen Substitution.

Janice B. Lin, S. Tolbert, K. Houk, 2020, Journal of the American Chemical Society.

Graphite-Supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential

P. Sautet, J. Munárriz, A. Alexandrova, 2022, ACS Catalysis.

All-Boron Aromatic Clusters as Potential New Inorganic Ligands and Building Blocks in Chemistry

Anastassia N. Alexandrova, Alexander I. Boldyrev, Lai‐Sheng Wang, 2006 .

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

Lai‐Sheng Wang, D. Zubarev, Xi Li, 2006, The Journal of chemical physics.

Vibrational predissociation spectra of the On−, n = 3–10, 12 clusters: Even–odd alternation in the core ion

Ben M. Elliott, Marvin Johnson, T. Herden, 2009 .

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

A. Alexandrova, A. Boldyrev, K. A. Birch, 2003, Journal of the American Chemical Society.

σ-Aromaticity and σ-Antiaromaticity in Alkali Metal and Alkaline Earth Metal Small Clusters

A. Alexandrova, A. Boldyrev, 2003 .

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

Anastassia N Alexandrova, William L Jorgensen, W. L. Jorgensen, 2011, The journal of physical chemistry. B.

Dynamical Bonding Driving Mixed Valency in a Metal Boride.

T. McQueen, N. Drichko, J. Munárriz, 2019, Angewandte Chemie.

Alloying Pt Sub-nano-clusters with Boron: Sintering Preventative and Coke Antagonist?

E. Jimenez-Izal, J. Dadras, A. Alexandrova, 2015 .

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

P. Sautet, Geng Sun, A. Alexandrova, 2019, The Journal of chemical physics.

Understanding the Hardness of Doped WB4.2

Selbi Nuryyeva, A. Alexandrova, I. Liepuoniute, 2021, The Journal of Physical Chemistry C.

Towards a Single Chemical Model for Understanding Lanthanide Hexaborides

J. Munárriz, A. Alexandrova, P. J. Robinson, 2020, Angewandte Chemie.

Towards a Single Chemical Model for Understanding Lanthanide Hexaborides.

J. Munárriz, A. Alexandrova, P. J. Robinson, 2020, Angewandte Chemie.

Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II.

J. Konvalinka, Martin Culka, L. Rulíšek, 2022, The journal of physical chemistry. B.

Sub-Nano Clusters: The Last Frontier of Inorganic Chemistry

Anastassia N. Alexandrova, Louis-S. Bouchard, L. Bouchard, 2014 .

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

T. McQueen, Xinxing Zhang, Gaoxiang Liu, 2017 .

Divide-and-Conquer Chemical Bonding Models for Materials: A Tool for Materials Design at the Electronic Level

A. Alexandrova, 2017 .

SmB 6 − Cluster Anion: Covalency Involving f Orbitals

Anastassia N Alexandrova, Paul J Robinson, T. McQueen, 2017 .

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces.

A. Alexandrova, Zisheng Zhang, Borna Zandkarimi, 2020, Accounts of chemical research.

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

Xin Yang, Anastassia N Alexandrova, Alexander I Boldyrev, 2004, The Journal of chemical physics.

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

Xinxing Zhang, Gaoxiang Liu, Zhaoguo Zhu, 2020, Journal of the American Chemical Society.

Regularization of least squares problems in CHARMM parameter optimization by truncated singular value decompositions.

A. Alexandrova, Derek J Urwin, 2021, The Journal of chemical physics.

Tug of war between AO-hybridization and aromaticity in dictating structures of Li-doped alkali clusters

A. Alexandrova, 2012 .

Lithium cluster anions: photoelectron spectroscopy and ab initio calculations.

H. W. Sarkas, Xiang Li, K. Bowen, 2011, The Journal of chemical physics.

Strain to alter the covalency and superconductivity in transition metal diborides

A. Alexandrova, Huanchen Zhai, F. Muñoz, 2019, Journal of Materials Chemistry C.

Visualizing the Dynamic Metalation State of New Delhi Metallo-β-lactamase-1 in Bacteria Using a Reversible Fluorescent Probe.

W. Fast, A. Alexandrova, M. Crowder, 2021, Journal of the American Chemical Society.

Artificial Photosynthesis on TiO2-Passivated InP Nanopillars.

M. Ge, A. Javey, S. Cronin, 2015, Nano letters.

The Case for Enzymatic Competitive Metal Affinity Methods.

A. Alexandrova, David J. Reilley, M. Hennefarth, 2020, ACS catalysis.

Building Structures Atom by Atom via Electron Beam Manipulation.

Sergei V. Kalinin, E. Jimenez-Izal, Songkil Kim, 2018, Small.

Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin.

X. López, Jack Fuller, A. Alexandrova, 2020, Biophysical journal.

Assessing the Bonding Properties of Individual Molecular Orbitals.

A. Alexandrova, P. J. Robinson, 2015, The journal of physical chemistry. A.

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

M. Sparta, A. Alexandrova, Crystal Valdez, 2013, Journal of chemical theory and computation.

Optical Cycling Functionalization of Arenes.

Justin R. Caram, E. Hudson, Guo-Zhu Zhu, 2021, The journal of physical chemistry letters.

Geometry of Charge Density as a Reporter on the Role of the Protein Scaffold in Enzymatic Catalysis: Electrostatic Preorganization and Beyond.

M. Eberhart, A. Alexandrova, T. Wilson, 2022, Journal of chemical theory and computation.

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

Anastassia N Alexandrova, Jack Fuller, Tim R Wilson, 2019, J. Chem. Inf. Model..

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

M. Eberhart, A. Alexandrova, Amanda Morgenstern, 2017, Chemical science.

Franck-Condon Tuning of Optical Cycling Centers by Organic Functionalization.

Justin R. Caram, A. Alexandrova, B. Augenbraun, 2020, Physical review letters.

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

M. Eberhart, A. Alexandrova, Crystal Valdez, 2016, Physical chemistry chemical physics : PCCP.

Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination.

David Baker, Anastassia N Alexandrova, William L Jorgensen, 2008, Journal of the American Chemical Society.

Computational Design of Clusters for Catalysis.

E. Jimenez-Izal, A. Alexandrova, 2018, Annual review of physical chemistry.

Electronic structure and chemical bonding of B5− and B5 by photoelectron spectroscopy and ab initio calculations

Anastassia N. Alexandrova, Alexander I. Boldyrev, Lai‐Sheng Wang, 2002 .

Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity.

A. Alexandrova, Daniel Bím, 2021, ACS catalysis.

Looking for a Feasible Disaggregation in Urban Poverty Analysis : A Case Study of Tomsk Region , Russia

A. Alexandrova, Ellen Hamilton, 2004 .

The Golden Crown: A Single Au Atom that Boosts the CO Oxidation Catalyzed by a Palladium Cluster on Titania Surfaces

A. Alexandrova, Jin Zhang, 2013 .

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

Huanchen Zhai, Anastassia N Alexandrova, A. Alexandrova, 2016, Journal of chemical theory and computation.

Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis.

M. Eberhart, Quentin A. Smith, A. Alexandrova, 2016, The journal of physical chemistry. B.

Co2+ acireductone dioxygenase: Fe2+ mechanism, Ni2+ mechanism, or something else?

A. Alexandrova, Crystal Valdez, N. Gallup, 2014 .

Metal-dependent activity of Fe and Ni acireductone dioxygenases: how two electrons reroute the catalytic pathway.

M. Sparta, A. Alexandrova, Crystal Valdez, 2013, Journal of molecular biology.

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.

Anastassia N Alexandrova, Alexander I Boldyrev, A. Alexandrova, 2005, Journal of chemical theory and computation.

Direct Look at the Electric Field in Ketosteroid Isomerase and Its Variants

A. Alexandrova, M. Hennefarth, 2020, ACS Catalysis.

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

Xinxing Zhang, G. Ganteför, A. Alexandrova, 2014, The Journal of chemical physics.

The same in the bulk but different as clusters: X3Y3 (X = B, Al, Ga; Y = P, As)

A. Alexandrova, Michael R. Nechay, A. J. Yeh, 2013 .

Persistent Covalency and Planarity in the BnAl6–n2– and LiBnAl6–n– (n = 0–6) Cluster Ions

A. Alexandrova, Mioy T. Huynh, 2011 .

Persistent Covalency and Planarity in the B n Al 6 n 2 and LiB n Al 6 n ( n = 0 6 ) Cluster Ions

A. Alexandrova, Mioy T. Huynh, 2011 .

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

Anastassia N Alexandrova, Alexander I Boldyrev, Lai‐Sheng Wang, 2004, Inorganic chemistry.

Electronic Structure, Isomerism, and Chemical Bonding in B7 - and B7

Anastassia N. Alexandrova, Alexander I. Boldyrev, Lai‐Sheng Wang, 2004 .

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

Anastassia N Alexandrova, Alexander I Boldyrev, Lai‐Sheng Wang, 2003, Angewandte Chemie.

Structure and Bonding in B6 - and B6: Planarity and Antiaromaticity

Patrick W. Fowler, Anastassia N. Alexandrova, Alexander I. Boldyrev, 2003 .

(Photo)Electrocatalytic CO2 Reduction at the Defective Anatase TiO2 (101) Surface

Xue-qing Gong, S. Cronin, Ruoxi Li, 2020, ACS Catalysis.

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

A. Alexandrova, Borna Zandkarimi, 2019, The journal of physical chemistry letters.

The 3rd Transatlantic Frontiers in Chemistry Symposium.

S. Huber, A. Alexandrova, A. Tavassoli, 2013, Chemistry.

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

J. Venegas, W. P. McDermott, I. Hermans, 2020, Angewandte Chemie.

Stoichiometry-controllable optical defects in CuxIn2−xSy quantum dots for energy harvesting

P. Sautet, A. Alexandrova, Addis S. Fuhr, 2020, Journal of Materials Chemistry A.

Mechanism of CO2 Photocatalytic Reduction to Methane and Methanol on Defected Anatase TiO2 (101): A Density Functional Theory Study

Xue-qing Gong, A. Alexandrova, Ji-Yuan Liu, 2019, The Journal of Physical Chemistry C.

Oxygen Vacancies of Anatase(101): Extreme Sensitivity to the Density Functional Theory Method.

Anastassia N Alexandrova, A. Alexandrova, Mai-Anh Ha, 2016, Journal of chemical theory and computation.

Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with Cu Impurities

P. Sautet, A. Alexandrova, Addis S. Fuhr, 2019, The Journal of Physical Chemistry C.

Reform of in-kind benefits in Russia

R. Struyk, A. Alexandrova, 2007 .

Title Conservative Tryptophan Mutants of the Protein Tyrosine Phosphatase YopH Exhibit Impaired WPD-Loop Function and Crystallize with Divanadate Esters in Their Active Sites Permalink

Sean J. Johnson, A. Hengge, A. Alexandrova, 2015 .

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

Sean J. Johnson, A. Hengge, A. Alexandrova, 2015, Biochemistry.

Recognition of platinum-DNA adducts by HMGB1a.

N. Dokholyan, S. Ramachandran, S. Chaney, 2012, Biochemistry.

Promiscuous DNA alkyladenine glycosylase dramatically favors a bound lesion over undamaged adenine.

A. Alexandrova, 2010, Biophysical chemistry.

High-temperature phonon-mediated superconductivity in monolayer Mg2B4C2

A. Romero, Sobhit Singh, D. Vanderbilt, 2022, npj Quantum Materials.

Alloying with Sn Suppresses Sintering of Size-Selected Subnano Pt Clusters on SiO2 with and without Adsorbates

S. Anderson, J. Munárriz, A. Alexandrova, 2020, Chemistry of Materials.

Coking-Resistant Sub-Nano Dehydrogenation Catalysts: PtnSnx/SiO2 (n = 4, 7)

S. Anderson, Eric T. Baxter, A. Alexandrova, 2020, 2003.05079.

Ethylene Dehydrogenation on Pt4,7,8 Clusters on Al2O3: Strong Cluster Size Dependence Linked to Preferred Catalyst Morphologies

S. Anderson, Eric T. Baxter, A. Alexandrova, 2017 .

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

N. Dokholyan, E. Proctor, R. Redler, 2014, Journal of molecular biology.

Title Cu , Zn-Superoxide Dismutase without Zn Is Folded but Catalytically Inactive Permalink

N. Dokholyan, E. Proctor, A. Alexandrova, 2014 .

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

Xinxing Zhang, G. Ganteför, K. Bowen, 2015, The Journal of chemical physics.

IR, Raman and SERS spectra of propantheline bromide.

M. Sparta, A. Alexandrova, A. Tinti, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Interpreting the Operando X-ray Absorption Near-Edge Structure of Supported Cu and CuPd Clusters in Conditions of Oxidative Dehydrogenation of Propane: Dynamic Changes in Composition and Size

P. Sautet, Geng Sun, A. Alexandrova, 2022, The Journal of Physical Chemistry C.

Interpreting the Operando XANES of Surface-Supported Subnanometer Clusters: When Fluxionality, Oxidation State, and Size Effect Fight

P. Sautet, A. Halder, S. Seifert, 2020 .

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

S. Anderson, Eric T. Baxter, A. Alexandrova, 2017, Journal of the American Chemical Society.

Housing and Public Services in a Medium-Sized Russian City: Case Study of Tomsk

A. Alexandrova, P. Kuznetsova, Ellen Hamilton, 2004 .

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

A. Alexandrova, Zhihao Liu, M. Hennefarth, 2021, Journal of chemical theory and computation.

Pt–Zn Clusters on Stoichiometric MgO(100) and TiO2(110): Dramatically Different Sintering Behavior

Lu Shen, J. Dadras, A. Alexandrova, 2015 .

Pure and Zn-doped Pt clusters go flat and upright on MgO(100).

Lu Shen, J. Dadras, A. Alexandrova, 2014, Physical chemistry chemical physics : PCCP.

Advances in optimizing enzyme electrostatic preorganization.

A. Alexandrova, M. Hennefarth, 2021, Current opinion in structural biology.

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

A. Alexandrova, Crystal Valdez, 2012, The journal of physical chemistry. B.

"Magic" Sinter-Resistant Cluster Sizes of Ptn Supported on Alumina.

S. Anderson, A. Alexandrova, Guangjin Li, 2022, The journal of physical chemistry letters.

Preparation of Size- and Composition-Controlled PtnSnx/SiO2 (n = 4, 7, 24) Bimetallic Model Catalysts with Atomic Layer Deposition

S. Anderson, Eric T. Baxter, A. Alexandrova, 2019, The Journal of Physical Chemistry C.

Global Activity Search Uncovers Reaction Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts

P. Sautet, Jack Fuller, Geng Sun, 2021, ACS Catalysis.

Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation

Anastassia N. Alexandrova, Geng Sun, Philippe Sautet, 2020, ACS Catalysis.

Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111)

P. Sautet, Jason Wang, M. G. White, 2023, The Journal of Physical Chemistry C.

Probing the limits of optical cycling in a predissociative diatomic molecule

D. Neuhauser, T. Zelevinsky, D. Mitra, 2023, 2306.01184.

Theoretical Perspective on Operando Spectroscopy of Fluxional Nanocatalysts.

A. Alexandrova, Patricia Poths, 2022, The journal of physical chemistry letters.

Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen-Crown Complexes.

Jenny Y. Yang, A. Alexandrova, Teera Chantarojsiri, 2023, The journal of physical chemistry. A.

Germanium as key dopant to boost the catalytic performance of small platinum clusters for alkane dehydrogenation

E. Jimenez-Izal, A. Alexandrova, Ji-Yuan Liu, 2019, Journal of Catalysis.

Correction to “Nanoalloying MgO–Deposited Pt Clusters with Si To Control the Selectivity of Alkane Dehydrogenation”

E. Jimenez-Izal, A. Alexandrova, Huanchen Zhai, 2018, ACS Catalysis.

Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-nano Cluster Catalyst

S. Anderson, A. Alexandrova, Guangjin Li, 2022, ACS Catalysis.

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

S. Anderson, A. Alexandrova, Guangjin Li, 2020, The Journal of chemical physics.

Photoinduced Carrier Generation and Distribution in Solution-Deposited Titanyl Phthalocyanine Monolayers

P. Weiss, A. Alexandrova, Kristopher K. Barr, 2019, Chemistry of Materials.

Promoter–Poison Partnership Protects Platinum Performance in Coked Cluster Catalysts

S. Anderson, A. Alexandrova, Guangjin Li, 2023, The Journal of Physical Chemistry C.

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

N. Dokholyan, A. Alexandrova, David J. Reilley, 2021, Journal of chemical theory and computation.

Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reaction

X. Duan, Yu Huang, Zhaoyang Lin, 2023, Nature Materials.

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

Anastassia N Alexandrova, William L Jorgensen, Kasper P. Jensen, 2007, Journal of chemical theory and computation.

Multicenter Bonding Effects in Oxygen Vacancy in the Bulk and on the Surface of MgO

E. Jimenez-Izal, A. Alexandrova, A. Boldyrev, 2018 .

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

E. Jimenez-Izal, A. Alexandrova, 2016, Physical chemistry chemical physics : PCCP.

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

I. Hermans, E. Jimenez-Izal, A. Alexandrova, 2018, The journal of physical chemistry letters.

Hybrid dynamics simulation engine for metalloproteins.

Feng Ding, Anastassia N Alexandrova, David Shirvanyants, 2012, Biophysical journal.

Electrocatalytic Hydrogen Evolution at Full Atomic Utilization over ITO-Supported Sub-nano-Ptn Clusters: High, Size-Dependent Activity Controlled by Fluxional Pt Hydride Species.

P. Sautet, H. White, S. Anderson, 2023, Journal of the American Chemical Society.

The mechanism of the Pd-catalyzed formation of coumarins: a theoretical study.

A. Alexandrova, S. Nedd, 2015, Physical chemistry chemical physics : PCCP.

Theoretical study of hydrogenation of the doubly aromatic B7− cluster

A. Alexandrova, A. Boldyrev, Eldon Koyle, 2006, Journal of molecular modeling.

Electrochemical Carbon Dioxide Capture and Concentration.

McLain E. Leonard, Jenny Y. Yang, A. Alexandrova, 2023, Chemical reviews.

Rigid substructure search

Nikolay V. Dokholyan, Anastassia N. Alexandrova, David Shirvanyants, 2011, Bioinform..

Title Ethylene Dehydrogenation on Pt-4 , Pt-7 , Pt-8 Clusters on Al 2 O 3 : Strong Cluster Size Dependence Linked to Preferred Catalyst Morphologies

S. Anderson, A. Alexandrova, Mai‐Anh Ha, 2017 .

Social Protection Discussion Paper Series Russia ’ s Social Protection Malaise : Key Reform Priorities as a Response to the Present Crisis

J. Klugman, D. Craig, R. Holzmann, 2002 .

Restructuring and Activation of Cu (111) under Electrocatalytic Reduction Conditions.

P. Sautet, P. Broekmann, Ziyang Wei, 2023, Angewandte Chemie.

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

E. Jimenez-Izal, A. Alexandrova, Zhi-Hao Cui, 2017, The journal of physical chemistry letters.

Laser Spectroscopy of Aromatic Molecules with Optical Cycling Centers: Strontium(I) Phenoxides

Justin R. Caram, E. Hudson, Guo-Zhu Zhu, 2022, The journal of physical chemistry letters.

Theoretical insight on the LK-99 material (Large update)

C. Cárdenas, A. Alexandrova, F. Muñoz, 2023, 2308.01135.

Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation **

E. Jimenez-Izal, A. Alexandrova, Patricia Poths, 2023, ChemCatChem.

Histone Deacetylase 8 : Characterization of Physiological Divalent

M. Eberhart, Quentin A. Smith, A. Alexandrova, 2016 .

When Fluxionality Beats Size Selection: Acceleration of Ostwald Ripening of Sub-Nano Clusters.

A. Alexandrova, Patricia Poths, Borna Zandkarimi, 2021, Angewandte Chemie.

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

A. Alexandrova, Crystal Valdez, 2012, The journal of physical chemistry. B.

Electron Density Geometry and the Quantum Theory of Atoms in Molecules.

M. Eberhart, A. Alexandrova, T. Wilson, 2021, The journal of physical chemistry. A.

Probing the limits of optical cycling in a predissociative diatomic molecule

D. Neuhauser, T. Zelevinsky, D. Mitra, 2023, Physical Review Research.

Metal-dependent activity of Fe and Ni acireductone dioxygenases: how two electrons reroute the catalytic pathway.

M. Sparta, A. Alexandrova, Crystal Valdez, 2013, Journal of molecular biology.

Physical Chemistry of Quantum Information Science.

A. Izmaylov, A. Alexandrova, Tanya Zelevinsky, 2023, The journal of physical chemistry. A.

Structures of LaH10, EuH9, and UH8 superhydrides rationalized by electron counting and Jahn–Teller distortions in a covalent cluster model

A. Alexandrova, Harry W. T. Morgan, 2023, Chemical science.

Artificial Photosynthesis on TiO2-Passivated InP Nanopillars.

M. Ge, A. Javey, S. Cronin, 2015, Nano letters.

Pure and Zn-doped Pt clusters go flat and upright on MgO(100).

Lu Shen, J. Dadras, A. Alexandrova, 2014, Physical chemistry chemical physics : PCCP.

Quantum Mechanical Insights into Biological Processes at the Electronic Level

A. Alexandrova, 2012 .

Thermodynamic Equilibrium versus Kinetic Trapping: Thermalization of Cluster Catalyst Ensembles Can Extend Beyond Reaction Time Scales

A. Alexandrova, Patricia Poths, Santiago Vargas, 2024, ACS Catalysis.

Building Structures Atom by Atom via Electron Beam Manipulation.

Sergei V. Kalinin, E. Jimenez-Izal, Songkil Kim, 2017, Small.

Pathway toward Optical Cycling and Laser Cooling of Functionalized Arenes.

Justin R. Caram, J. Doyle, D. Mitra, 2022, The journal of physical chemistry letters.

Structural bioinformatics Rigid substructure search

N. Dokholyan, D. Shirvanyants, A. Alexandrova, 2011 .

Electrocatalytic Methane Functionalization with d0 Early Transition Metals Under Ambient Conditions.

Hao Ming Chen, Chong Liu, A. Alexandrova, 2021, Angewandte Chemie.

From random to rational: improving enzyme design through electric fields, second coordination sphere interactions, and conformational dynamics

A. Alexandrova, Shobhit S. Chaturvedi, Daniel Bím, 2023, Chemical science.

Building Structures Atom by Atom via Electron Beam Manipulation.

Sergei V. Kalinin, E. Jimenez-Izal, Songkil Kim, 2019, Small.

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

A. Alexandrova, Huanchen Zhai, Mai-Anh Ha, 2015, Journal of chemical theory and computation.

Tuning through-space interactions via the secondary coordination sphere of an artificial metalloenzyme leads to enhanced Rh(iii)-catalysis

Brian R. McNaughton, T. Rovis, A. Alexandrova, 2022, Chemical science.

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field.

A. Alexandrova, Shobhit S. Chaturvedi, Santiago Vargas, 2024, Journal of the American Chemical Society.

Chemical bonding dictates drastic critical temperature difference in two seemingly identical superconductors.

A. Alexandrova, C. Dickerson, Robert H. Lavroff, 2024, Proceedings of the National Academy of Sciences of the United States of America.

Photochemistry of DNA fragments via semiclassical nonadiabatic dynamics.

G. Granucci, J. Tully, A. Alexandrova, 2010, The journal of physical chemistry. B.

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

W. L. Jorgensen, A. Alexandrova, 2009, The journal of physical chemistry. B.

Understanding the Adiabatic Evolution of Surface States in Tetradymite Topological Insulators under Electrochemical Conditions.

A. Alexandrova, Guorong Weng, William T. Laderer, 2024, The journal of physical chemistry letters.

Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-ray Raman Spectroscopy.

D. Sokaras, J. Vinson, S. Bare, 2023, Journal of the American Chemical Society.

Metavanadate at the active site of the phosphatase VHZ.

A. Hengge, A. Alexandrova, V. Kuznetsov, 2012, Journal of the American Chemical Society.

Mechanism of Pd-catalyzed Formation of Coumarin. A Theoretical Study.

A. Alexandrova, S. Nedd, 2014 .

Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling

D. Loffreda, A. Alexandrova, Agustín Salcedo, 2024, The Journal of Physical Chemistry C.

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

S. Anderson, Eric T. Baxter, A. Alexandrova, 2017, Journal of the American Chemical Society.

function and with esters in their active sites.

A. Hengge, A. Alexandrova, N. Gallup, 2015 .

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

A. Alexandrova, Huanchen Zhai, 2016, Journal of chemical theory and computation.