PhD in Computational Chemistry and Crystallography
RESEARCH, TEACHING, or OTHER INTERESTS
Physical and Theoretical Chemistry
256
Scholar Citations
9
Scholar h-index
9
Scholar i10-index
RECENT SCHOLAR PUBLICATIONS
Free-Energy Profiles of Confined Reactions: Influence of Confinement Type and Challenges for Metadynamics Methods M Ernst, J Hutter ACS Physical Chemistry Au , 2026 2026
Fragment to framework: automatic fragmentation of covalent organic frameworks into building blocks for band gap analysis M Ernst, R Fedorov, A Calzolari, C Mollart, FF Grieser, S Ber, G Gryn'ova Materials Chemistry Frontiers , 2026 2026
Extensive band gap tunability in covalent organic frameworks via metal intercalation and high pressure M Ernst, J Hutter, S Battaglia The Journal of Physical Chemistry Letters 16 (29), 7398-7405 , 2025 2025 Citations: 6
Structural adaptation in a cadmium–porphyrin MOF through solvent-driven change of interpenetration M Ernst, T Poręba CrystEngComm 27 (43), 7032-7037 , 2025 2025
Desorption of fragments upon electron impact on adsorbates: implications for electron beam induced deposition CS Jureddy, J Jurczyk, K Mackosz, H Lyschuk, J Kočišek, P Weber, ... Physical Chemistry Chemical Physics 27 (42), 22734-22745 , 2025 2025 Citations: 3
From capture to catalysis: Insights from atomistic simulations into MOF and COF host-guest interactions and guest dynamics M Ernst, J Hutter ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 80 , 2024 2024
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 7 (6), 2066-2090 , 2024 2024 Citations: 44
Research data for: 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, ... 2024
Host–guest interactions in framework materials: Insight from modeling M Ernst, JD Evans, G Gryn'ova Chemical Physics Reviews 4 (4) , 2023 2023 Citations: 29
Engineering Host–Guest Interactions in Organic Framework Materials for Drug Delivery M Ernst, G Gryn'ova Helvetica Chimica Acta 106 (6), e202300013 , 2023 2023 Citations: 6
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 2023 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 2022 Citations: 13
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 Andò, ... Mineralogical Magazine 86 (6), 966-974 , 2022 2022
Pitfalls in the location of guest molecules in metal-organic frameworks T Poręba, P Macchi, M Ernst Nature Communications 13 (1), 5288 , 2022 2022 Citations: 11
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 2022 Citations: 1
Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective M Ernst, G Ganna ChemPhysChem 23, e202200098 , 2022 2022 Citations: 19
Premelting anomalies in pyromellitic Dianhydride. Negative thermal expansion, accelerated radiation damage, and polymorphic phase transition T Porȩba, M Świątkowski, M Ernst, G Confalonieri JOURNAL OF PHYSICAL CHEMISTRY. C. 126 (17), 7648-7659 , 2022 2022 Citations: 3
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 2021 Citations: 3
Embedding-theory-based simulations using experimental electron densities for the environment N Ricardi, M Ernst, P Macchi, TA Wesolowski Foundations of Crystallography 76 (5), 571-579 , 2020 2020 Citations: 16
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 2020 Citations: 29
MOST CITED 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 7 (6), 2066-2090 , 2024 2024 Citations: 44
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 2019 Citations: 39
Host–guest interactions in framework materials: Insight from modeling M Ernst, JD Evans, G Gryn'ova Chemical Physics Reviews 4 (4) , 2023 2023 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 2020 Citations: 29
Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective M Ernst, G Ganna ChemPhysChem 23, e202200098 , 2022 2022 Citations: 19
Optical properties of metal–organic networks from distributed atomic polarizabilities M Ernst, LHR Dos Santos, P Macchi CrystEngComm 18 (38), 7339-7346 , 2016 2016 Citations: 18
Embedding-theory-based simulations using experimental electron densities for the environment N Ricardi, M Ernst, P Macchi, TA Wesolowski Foundations of Crystallography 76 (5), 571-579 , 2020 2020 Citations: 16
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 2022 Citations: 13
Pitfalls in the location of guest molecules in metal-organic frameworks T Poręba, P Macchi, M Ernst Nature Communications 13 (1), 5288 , 2022 2022 Citations: 11
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 2019 Citations: 8
Extensive band gap tunability in covalent organic frameworks via metal intercalation and high pressure M Ernst, J Hutter, S Battaglia The Journal of Physical Chemistry Letters 16 (29), 7398-7405 , 2025 2025 Citations: 6
Engineering Host–Guest Interactions in Organic Framework Materials for Drug Delivery M Ernst, G Gryn'ova Helvetica Chimica Acta 106 (6), e202300013 , 2023 2023 Citations: 6
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 2023 Citations: 4
Towards a generalized database of atomic polarizabilities M Ernst, LHR Dos Santos, A Krawczuk, P Macchi 2018 Citations: 4
Desorption of fragments upon electron impact on adsorbates: implications for electron beam induced deposition CS Jureddy, J Jurczyk, K Mackosz, H Lyschuk, J Kočišek, P Weber, ... Physical Chemistry Chemical Physics 27 (42), 22734-22745 , 2025 2025 Citations: 3
Premelting anomalies in pyromellitic Dianhydride. Negative thermal expansion, accelerated radiation damage, and polymorphic phase transition T Porȩba, M Świątkowski, M Ernst, G Confalonieri JOURNAL OF PHYSICAL CHEMISTRY. C. 126 (17), 7648-7659 , 2022 2022 Citations: 3
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 2021 Citations: 3
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 2022 Citations: 1
Free-Energy Profiles of Confined Reactions: Influence of Confinement Type and Challenges for Metadynamics Methods M Ernst, J Hutter ACS Physical Chemistry Au , 2026 2026
Fragment to framework: automatic fragmentation of covalent organic frameworks into building blocks for band gap analysis M Ernst, R Fedorov, A Calzolari, C Mollart, FF Grieser, S Ber, G Gryn'ova Materials Chemistry Frontiers , 2026 2026
