Michelle Ernst

@uzh.ch

Department of Chemistry
University of Zurich



                 

https://researchid.co/michelleernst

EDUCATION

PhD in Computational Chemistry and Crystallography

RESEARCH, TEACHING, or OTHER INTERESTS

Physical and Theoretical Chemistry

127

Scholar Citations

6

Scholar h-index

6

Scholar i10-index

RECENT SCHOLAR PUBLICATIONS

  • Understanding and exploiting interfacial interactions between phosphonic acid functional groups and co-evaporated perovskites
    T Feeney, J Petry, A Torche, D Hauschild, B Hacene, C Wansorra, ...
    Matter 2024

  • Host–guest interactions in framework materials: Insight from modeling
    M Ernst, JD Evans, G Gryn'ova
    Chemical Physics Reviews 4 (4) 2023

  • Engineering Host–Guest Interactions in Organic Framework Materials for Drug Delivery
    M Ernst, G Gryn'ova
    Helvetica Chimica Acta 106 (6), e202300013 2023

  • Experimental and Computational Study on the Effects of High Pressure on the Crystal Structure of Boron Nitrilotriacetate
    F Montisci, M Ernst, P Macchi
    Crystal Growth & Design 23 (4), 2745-2754 2023

  • Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach
    M Ernst, T Poreba, L Gnägi, G Gryn’ova
    The Journal of Physical Chemistry C 127 (1), 523-531 2022

  • Marchettiite,(NH4) C5H3N4O3, a new organic mineral from Mount Cervandone, Devero Valley, Western–Central Alps, Italy
    A Guastoni, F Nestola, F Zorzi, A Lanza, M Ernst, P Gentile, S And, ...
    Mineralogical Magazine 86 (6), 966-974 2022

  • Pitfalls in the location of guest molecules in metal-organic frameworks
    T Poręba, P Macchi, M Ernst
    Nature Communications 13 (1), 5288 2022

  • Locating guest molecules inside metal-organic framework pores with a multiscale computational approach
    M Ernst, T Poręba, L Gngi, G Gryn'ova
     2022

  • Premelting Anomalies in Pyromellitic Dianhydride: Negative Thermal Expansion, Accelerated Radiation Damage, and Polymorphic Phase Transition
    T Poreba, M Swiatkowski, M Ernst, G Confalonieri
    The Journal of Physical Chemistry C 126 (17), 7648-7659 2022

  • Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective
    M Ernst, G Ganna
    ChemPhysChem 23, e202200098 2022

  • Pressure-Aided Stabilization of Pyramidal Polyiodides
    T Poreba, M Swiatkowski, M Ernst, P Macchi, N Casati
    The Journal of Physical Chemistry C 125 (43), 24105-24114 2021

  • Embedding-theory-based simulations using experimental electron densities for the environment
    N Ricardi, M Ernst, P Macchi, TA Wesolowski
    Acta Crystallographica Section A: Foundations and Advances 76 (5), 571-579 2020

  • Analysis of crystal field effects and interactions using X-ray restrained ELMOs
    M Ernst, A Genoni, P Macchi
    Journal of Molecular Structure 1209, 127975 2020

  • Frozen-Density Embedding Theory based simulations with experimental electron densities
    N Ricardi, M Ernst, P Macchi, TA Wesolowski
    arXiv preprint arXiv:2005.13409 2020

  • A quantum crystallographic approach to study properties of molecules in crystals
    M Ernst
    Universitt Bern 2020

  • Pressure‐Induced Polymerization and Electrical Conductivity of a Polyiodide
    T Poręba, M Ernst, D Zimmer, P Macchi, N Casati
    Angewandte Chemie International Edition 58 (20), 6625-6629 2019

  • Understanding Intermolecular Interactions in the Solid State: Approaches and Techniques, edited by D. Chopra, ch. 7
    M Ernst, LHR Dos Santos, A Krawczuk, P Macchi
    Cambridge: Royal Society of Chemistry 2019

  • Pressure-induced polymerization and electrical conductivity of a polyiodide
    P Macchi, T Poreba, M Ernst, N Casati
    ACTA CRYSTALLOGRAPHICA. SECTION A, FOUNDATIONS AND ADVANCES 2019

  • Towards a generalized database of atomic polarizabilities
    M Ernst, LHR Dos Santos, A Krawczuk, P Macchi
     2018

  • Bonding in Polyiodides under High Pressure
    M Ernst
     2018

MOST CITED SCHOLAR PUBLICATIONS

  • Pressure‐Induced Polymerization and Electrical Conductivity of a Polyiodide
    T Poręba, M Ernst, D Zimmer, P Macchi, N Casati
    Angewandte Chemie International Edition 58 (20), 6625-6629 2019
    Citations: 29

  • Analysis of crystal field effects and interactions using X-ray restrained ELMOs
    M Ernst, A Genoni, P Macchi
    Journal of Molecular Structure 1209, 127975 2020
    Citations: 23

  • Structural properties and x-ray photoelectron spectroscopic study of SnO2 nanoparticles
    HM Chenari, L Weinhardt, NSR Lastra, MA Ernst, F Reinert, MM Golzan, ...
    Materials letters 85, 168-170 2012
    Citations: 15

  • Embedding-theory-based simulations using experimental electron densities for the environment
    N Ricardi, M Ernst, P Macchi, TA Wesolowski
    Acta Crystallographica Section A: Foundations and Advances 76 (5), 571-579 2020
    Citations: 13

  • Optical properties of metal–organic networks from distributed atomic polarizabilities
    M Ernst, LHR Dos Santos, P Macchi
    CrystEngComm 18 (38), 7339-7346 2016
    Citations: 12

  • Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective
    M Ernst, G Ganna
    ChemPhysChem 23, e202200098 2022
    Citations: 10

  • Understanding Intermolecular Interactions in the Solid State: Approaches and Techniques, edited by D. Chopra, ch. 7
    M Ernst, LHR Dos Santos, A Krawczuk, P Macchi
    Cambridge: Royal Society of Chemistry 2019
    Citations: 5

  • Pitfalls in the location of guest molecules in metal-organic frameworks
    T Poręba, P Macchi, M Ernst
    Nature Communications 13 (1), 5288 2022
    Citations: 4

  • Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach
    M Ernst, T Poreba, L Gnägi, G Gryn’ova
    The Journal of Physical Chemistry C 127 (1), 523-531 2022
    Citations: 3

  • Towards a generalized database of atomic polarizabilities
    M Ernst, LHR Dos Santos, A Krawczuk, P Macchi
     2018
    Citations: 3

  • Host–guest interactions in framework materials: Insight from modeling
    M Ernst, JD Evans, G Gryn'ova
    Chemical Physics Reviews 4 (4) 2023
    Citations: 2

  • Engineering Host–Guest Interactions in Organic Framework Materials for Drug Delivery
    M Ernst, G Gryn'ova
    Helvetica Chimica Acta 106 (6), e202300013 2023
    Citations: 2

  • Experimental and Computational Study on the Effects of High Pressure on the Crystal Structure of Boron Nitrilotriacetate
    F Montisci, M Ernst, P Macchi
    Crystal Growth & Design 23 (4), 2745-2754 2023
    Citations: 2

  • Pressure-Aided Stabilization of Pyramidal Polyiodides
    T Poreba, M Swiatkowski, M Ernst, P Macchi, N Casati
    The Journal of Physical Chemistry C 125 (43), 24105-24114 2021
    Citations: 2

  • Locating guest molecules inside metal-organic framework pores with a multiscale computational approach
    M Ernst, T Poręba, L Gngi, G Gryn'ova
     2022
    Citations: 1

  • Premelting Anomalies in Pyromellitic Dianhydride: Negative Thermal Expansion, Accelerated Radiation Damage, and Polymorphic Phase Transition
    T Poreba, M Swiatkowski, M Ernst, G Confalonieri
    The Journal of Physical Chemistry C 126 (17), 7648-7659 2022
    Citations: 1