List of works - Eva Zurek

(Barely) Solid Li(NH3)4: The Electronics of an Expanded Metal

scientific article published in 2011

2D Cocrystallization from H-Bonded Organic Ferroelectrics.

scientific article published on 11 January 2016

A Combined Quantum Mechanical and Statistical Mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)nFound in Methylaluminoxane (MAO) Solution

scientific article published on 01 July 2001

A Computational Experiment on Single-Walled Carbon Nanotubes

A Computational Investigation of a Molecular Switch

A Density Functional Study of the13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes†

A Density Functional Study of the13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

scientific article published in 2007

A Metastable CaSH3 Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure

scientific article published on 30 October 2020

A Molecular Perspective on Lithium-Ammonia Solutions

scientific article (publication date: 9 October 2009)

A little bit of lithium does a lot for hydrogen

scientific article

A theoretical study of the insertion barrier of MAO methylaluminoxane)-activated, Cp2ZrMe2-catalyzed ethylene polymerization: further evidence for the structural assignment of active and dormant species

scientific article published in January 2003

Alkali Metals in Ethylenediamine: A Computational Study of the Optical Absorption Spectra and NMR Parameters of [M(en)3δ+·Mδ−] Ion Pairs ⬇️

scientific article published on March 2, 2011

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

scientific article published in 2012

Benzene derivatives adsorbed to the Ag(111) surface: Binding sites and electronic structure

scientific article published on 01 March 2015

Charge-Transfer-Induced Magic Cluster Formation of Azaborine Heterocycles on Noble Metal Surfaces

Chiral surface networks of 3-HPLN — A molecular analog of rounded triangle assembly

article published in 2014

Composition and Constitution of Compressed Strontium Polyhydrides

article

Compressed cesium polyhydrides: Cs+ sublattices and H3(-) three-connected nets

scientific article published on 16 August 2012

Compression of curium pyrrolidine-dithiocarbamate enhances covalency

scientific article published on 15 July 2020

Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum

Computational Modeling of the Optical Rotation of Amino Acids: An ‘in Silico’ Experiment for Physical Chemistry

Computational prediction and analysis of the (27)Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths

scientific article published on 15 August 2016

Coverage-Dependent Interactions at the Organics–Metal Interface: Quinonoid Zwitterions on Au(111)

article

Crystal Field Splitting is Limiting the Stability and Strength of Ultra-incompressible Orthorhombic Transition Metal Tetraborides

scientific article published on 15 March 2016

Crystal Structures and Electronic Properties of Single-Layer, Few-Layer, and Multilayer GeH

Crystal Structures and Electronic Properties of Xe–Cl Compounds at High Pressure

DFT-D Investigation of Active and Dormant Methylaluminoxane (MAO) Species Grafted onto a Magnesium Dichloride Cluster: A Model Study of Supported MAO

scholarly article by Nina Tymińska & Eva Zurek published 26 October 2015 in ACS Catalysis

Decomposition Products of Phosphine Under Pressure: PH2 Stable and Superconducting?

scientific article published on 16 January 2016

Density Functional Calculations of the13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes

article by Eva Zurek & Jochen Autschbach published October 2004 in Journal of the American Chemical Society

Density Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone−Wales Defects

Density Functional Study of the13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

article

Determination of the structures of molecularly imprinted polymers and xerogels using an automated stochastic approach

scientific article published on 27 August 2013

Determining the Diameter of Functionalized Single-Walled Carbon Nanotubes with 13C NMR: A Theoretical Study

Dimerization of cobalt-substituted Keggin phosphotungstate, [PW11O39Co(X)]5−, in nonpolar solvents

scholarly article by Adam Dannenhoffer et al published 2 September 2014 in Journal of Coordination Chemistry

Dipole driven bonding schemes of quinonoid zwitterions on surfaces

Effect of BN/CC Isosterism on the Thermodynamics of Surface and Bulk Binding: 1,2-Dihydro-1,2-azaborine vs Benzene

Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite.

scientific article

Electrochemical Atomic Force Microscopy and First-Principles Calculations of Ferriprotoporphyrin Adsorption and Polymerization

scientific article published on 14 September 2018

Electron Counting and a Large Family of Two-Dimensional Semiconductors

Enantioselective copper-catalyzed carboetherification of unactivated alkenes

scientific article

Epitaxial growth of aligned atomically precise chevron graphene nanoribbons on Cu(111).

scientific article published on 13 July 2017

Experimental and Theoretical Investigations of the Thermodynamic Stability of Ba−C60 and K−C60 Compound Clusters

Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer

First principles investigation on how site preference and entropy affect the stability of (EuxM1–x)2Ge2Pb (M = Ca, Sr, Ba) polar intermetallics

Folding and Assembly of Short α, β, γ-Hybrid Peptides: Minor Variations in Sequence and Drastic Differences in Higher-Level Structures

scientific article published on 05 August 2019

Graphene-like Boron-Carbon-Nitrogen Monolayers.

scientific article

Helical Folding of Meta-Connected Aromatic Oligoureas.

scientific article published on 5 May 2017

High Hydrides of Scandium under Pressure: Potential Superconductors

scholarly article by Xiaoqiu Ye et al published 5 February 2018 in Journal of Physical Chemistry C

High Pressure Potassium Polyhydrides: A Chemical Perspective

article by James Hooper et al published 8 June 2012 in Journal of Physical Chemistry C

High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective

scientific article published on 7 February 2019

Identification of polybrominated diphenyl ether metabolites based on calculated boiling points from COSMO-RS, experimental retention times, and mass spectral fragmentation patterns.

scientific article

Identifying duplicate crystal structures: XtalComp, an open-source solution

Interplay between Hydrogen Bonding, Epitaxy, and Charge Transfer in the Self-Assembly of Croconic Acid on Au(111) and Ag(111)

Kagome-like lattice of π–π stacked 3-hydroxyphenalenone on Cu(111)

scientific article published on 24 June 2014

Lithium Subhydrides under Pressure and Their Superatom-like Building Blocks

Low energy structural dynamics and constrained libration of Li(NH3)4, the lowest melting point metal

scientific article published on 01 September 2014

Magic Electret Clusters of 4-Fluorostyrene on Metal Surfaces

Magic alkali-fullerene compound clusters of extreme thermal stability

article published in 2006

Metallization of magnesium polyhydrides under pressure

scholarly article by David C. Lonie et al published 19 February 2013 in Physical Review B

Modeling the Dynamic Equilibrium between Oligomers of (AlOCH3)nin Methylaluminoxane (MAO). A Theoretical Study Based on a Combined Quantum Mechanical and Statistical Mechanical Approach

scientific article published on 01 January 2001

Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces

Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals

article published in 2005

NMR computations for carbon nanotubes from first principles: Present status and future directions

article

Nano-makisu: highly anisotropic two-dimensional carbon allotropes made by weaving together nanotubes

scientific article published on 11 December 2019

New Calcium Hydrides with Mixed Atomic and Molecular Hydrogen

Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6.

scientific article

On the nature of Ge-Pb bonding in the solid state. Synthesis, structural characterization, and electronic structures of two unprecedented germanide-plumbides

scientific article published on 18 July 2012

Polyhydrides of the Alkaline Earth Metals: A Look at the Extremes under Pressure

Predicted CsSi compound: a promising material for photovoltaic applications

scientific article published on 13 May 2020

Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on

scholarly article by Eva Zurek & Wojciech Grochala published 2015 in Physical Chemistry Chemical Physics

Pressure induced structural transitions in KH, RbH, and CsH

Pressure-Stabilized Sodium Polyhydrides:NaHn(n>1)

scientific article published in Physical Review Letters

Proton transfer in surface-stabilized chiral motifs of croconic acid

scholarly article in Physical Review B, vol. 87 no. 4, January 2013

RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups

article published in 2017

Relativistic Density-Functional Computations of the Chemical Shift of129Xe in Xe@C60

article by Jochen Autschbach & Eva Zurek published June 2003 in Journal of Physical Chemistry A

Reverse Turn Foldamers: An Expanded β-Turn Motif Reinforced by Double Hydrogen Bonds

scientific article published on 16 January 2020

Rhodizonic Acid on Noble Metals: Surface Reactivity and Coordination Chemistry

Route to high- T c superconductivity via CH 4 -intercalated H 3 S hydride perovskites

scientific article published on 9 April 2020

Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3− Species

article

Searching for the Interlayer Band and Unravelling the Bonding in β-ThSi2and α-ThSi2withNMTO Wannier-like Functions

Self-Assembly and Molecular Recognition in Water: Tubular Stacking and Guest-Templated Discrete Assembly of Water-Soluble, Shape-Persistent Macrocycles

scientific article published on 10 January 2020

Self-assembly of strongly dipolar molecules on metal surfaces

scientific article published on 01 March 2015

Structure and Proton-Transfer Mechanism in One-Dimensional Chains of Benzimidazoles

Substituted Benzene Derivatives on the Cu(111) Surface

Superconducting High-Pressure Phases Composed of Hydrogen and Iodine ⬇️

scholarly article by Andrew Shamp & Eva Zurek published 29 September 2015 in Journal of Physical Chemistry Letters

Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen

scholarly article by Tiange Bi et al published 5 May 2017 in Angewandte Chemie

Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen.

scientific article

Superfast Tetrazole–BCN Cycloaddition Reaction for Bioorthogonal Protein Labeling on Live Cells

scientific article published in 2021

Surface state engineering of molecule–molecule interactions

article by Geoffrey Rojas et al published 2012 in Physical Chemistry Chemical Physics

Synthesis of Yttrium Superhydride Superconductor with a Transition Temperature up to 262 K by Catalytic Hydrogenation at High Pressures

scholarly article

The 2021 room-temperature superconductivity roadmap

scholarly article

The Dynamic Equilibrium Between (AlOMe)n Cages and (AlOMe)n·(AlMe3)m Nanotubes in Methylaluminoxane (MAO): A First-Principles Investigation

article

The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO2 Densification

The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction

scientific article published in 2020

Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stable at Atmospheric and High Pressures

scholarly article by Eva Zurek & Yansun Yao published 2 March 2015 in Inorganic Chemistry

Theoretical Study of the Interactions between Cations and Anions in Group IV Transition-Metal Catalysts for Single-Site Homogeneous Olefin Polymerization

Theoretical predictions of novel potassium chloride phases under pressure

scientific article published in May 2015

Theoretical studies of the structure and function of MAO (methylaluminoxane)

article published in 2004

Toward the Identification of Dormant and Active Species in MAO (Methylaluminoxane)-Activated, Dimethylzirconocene-Catalyzed Olefin Polymerization

article

List of works by Eva Zurek

(Barely) Solid Li(NH3)4: The Electronics of an Expanded Metal

2D Cocrystallization from H-Bonded Organic Ferroelectrics.

A Combined Quantum Mechanical and Statistical Mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)nFound in Methylaluminoxane (MAO) Solution

A Computational Experiment on Single-Walled Carbon Nanotubes

A Computational Investigation of a Molecular Switch

A Density Functional Study of the13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes†

A Density Functional Study of the13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

A Metastable CaSH3 Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure

A Molecular Perspective on Lithium-Ammonia Solutions

A little bit of lithium does a lot for hydrogen

A theoretical study of the insertion barrier of MAO methylaluminoxane)-activated, Cp2ZrMe2-catalyzed ethylene polymerization: further evidence for the structural assignment of active and dormant species

Alkali Metals in Ethylenediamine: A Computational Study of the Optical Absorption Spectra and NMR Parameters of [M(en)3δ+·Mδ−] Ion Pairs ⬇️

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

Benzene derivatives adsorbed to the Ag(111) surface: Binding sites and electronic structure

Charge-Transfer-Induced Magic Cluster Formation of Azaborine Heterocycles on Noble Metal Surfaces

Chiral surface networks of 3-HPLN — A molecular analog of rounded triangle assembly

Composition and Constitution of Compressed Strontium Polyhydrides

Compressed cesium polyhydrides: Cs+ sublattices and H3(-) three-connected nets

Compression of curium pyrrolidine-dithiocarbamate enhances covalency

Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum

Computational Modeling of the Optical Rotation of Amino Acids: An ‘in Silico’ Experiment for Physical Chemistry

Computational prediction and analysis of the (27)Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths

Coverage-Dependent Interactions at the Organics–Metal Interface: Quinonoid Zwitterions on Au(111)

Crystal Field Splitting is Limiting the Stability and Strength of Ultra-incompressible Orthorhombic Transition Metal Tetraborides

Crystal Structures and Electronic Properties of Single-Layer, Few-Layer, and Multilayer GeH

Crystal Structures and Electronic Properties of Xe–Cl Compounds at High Pressure

DFT-D Investigation of Active and Dormant Methylaluminoxane (MAO) Species Grafted onto a Magnesium Dichloride Cluster: A Model Study of Supported MAO

Decomposition Products of Phosphine Under Pressure: PH2 Stable and Superconducting?

Density Functional Calculations of the13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes

Density Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone−Wales Defects

Density Functional Study of the13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

Determination of the structures of molecularly imprinted polymers and xerogels using an automated stochastic approach

Determining the Diameter of Functionalized Single-Walled Carbon Nanotubes with 13C NMR: A Theoretical Study

Dimerization of cobalt-substituted Keggin phosphotungstate, [PW11O39Co(X)]5−, in nonpolar solvents

Dipole driven bonding schemes of quinonoid zwitterions on surfaces

Effect of BN/CC Isosterism on the Thermodynamics of Surface and Bulk Binding: 1,2-Dihydro-1,2-azaborine vs Benzene

Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite.

Electrochemical Atomic Force Microscopy and First-Principles Calculations of Ferriprotoporphyrin Adsorption and Polymerization

Electron Counting and a Large Family of Two-Dimensional Semiconductors

Enantioselective copper-catalyzed carboetherification of unactivated alkenes

Epitaxial growth of aligned atomically precise chevron graphene nanoribbons on Cu(111).

Experimental and Theoretical Investigations of the Thermodynamic Stability of Ba−C60 and K−C60 Compound Clusters

Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer

First principles investigation on how site preference and entropy affect the stability of (EuxM1–x)2Ge2Pb (M = Ca, Sr, Ba) polar intermetallics

Folding and Assembly of Short α, β, γ-Hybrid Peptides: Minor Variations in Sequence and Drastic Differences in Higher-Level Structures

Graphene-like Boron-Carbon-Nitrogen Monolayers.

Helical Folding of Meta-Connected Aromatic Oligoureas.

High Hydrides of Scandium under Pressure: Potential Superconductors

High Pressure Potassium Polyhydrides: A Chemical Perspective

High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective

Identification of polybrominated diphenyl ether metabolites based on calculated boiling points from COSMO-RS, experimental retention times, and mass spectral fragmentation patterns.

Identifying duplicate crystal structures: XtalComp, an open-source solution

Interplay between Hydrogen Bonding, Epitaxy, and Charge Transfer in the Self-Assembly of Croconic Acid on Au(111) and Ag(111)

Kagome-like lattice of π–π stacked 3-hydroxyphenalenone on Cu(111)

Lithium Subhydrides under Pressure and Their Superatom-like Building Blocks

Low energy structural dynamics and constrained libration of Li(NH3)4, the lowest melting point metal

Magic Electret Clusters of 4-Fluorostyrene on Metal Surfaces

Magic alkali-fullerene compound clusters of extreme thermal stability

Metallization of magnesium polyhydrides under pressure

Modeling the Dynamic Equilibrium between Oligomers of (AlOCH3)nin Methylaluminoxane (MAO). A Theoretical Study Based on a Combined Quantum Mechanical and Statistical Mechanical Approach

Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces

Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals

NMR computations for carbon nanotubes from first principles: Present status and future directions

Nano-makisu: highly anisotropic two-dimensional carbon allotropes made by weaving together nanotubes

New Calcium Hydrides with Mixed Atomic and Molecular Hydrogen

Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6.

On the nature of Ge-Pb bonding in the solid state. Synthesis, structural characterization, and electronic structures of two unprecedented germanide-plumbides

Polyhydrides of the Alkaline Earth Metals: A Look at the Extremes under Pressure

Predicted CsSi compound: a promising material for photovoltaic applications

Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on

Pressure induced structural transitions in KH, RbH, and CsH

Pressure-Stabilized Sodium Polyhydrides:NaHn(n>1)

Proton transfer in surface-stabilized chiral motifs of croconic acid

RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups

Relativistic Density-Functional Computations of the Chemical Shift of129Xe in Xe@C60

Reverse Turn Foldamers: An Expanded β-Turn Motif Reinforced by Double Hydrogen Bonds

Rhodizonic Acid on Noble Metals: Surface Reactivity and Coordination Chemistry

Route to high- T c superconductivity via CH 4 -intercalated H 3 S hydride perovskites

Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3− Species