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Papers matching “parameterization” 19

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CGCompiler: Automated coarse-grained molecule parameterization via noise-resistant mixed-variable optimization
2023 ChemRxiv preprint Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Kai Steffen Stroh, Paulo C. T. Souza, Luca Monticelli, Herre Jelger Risselada

1

citations
Advanced score system and automated search strategies for parameter estimation in mechanistic chromatography modeling
2021 Journal of Chromatography A article Chemistry Analytical Chemistry and Chromatography Open access cited by 2 patents

William Heymann, Juliane Glaser, Fabrice Schlegel, Will Johnson, Pablo A. Rolandi, Eric von Lieres

24

citations
Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations
2026 Chemical Reviews article Chemistry Electrochemical Analysis and Applications Open access

Mengke Zhang, Yanxia Chen, Marko Melander, Jun Huang

0

citations
HOMAc: A Parameterization of the Harmonic Oscillator Model of Aromaticity (HOMA) That Includes Antiaromaticity
2025 The Journal of Organic Chemistry article Chemistry Synthesis and Properties of Aromatic Compounds Open access

Enrique M. Arpa, S. Stafström, Bo Durbeej

27

citations
Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations
2026 Chemical Reviews review Chemistry Photochemistry and Electron Transfer Studies Open access

Mengke Zhang, Yanxia Chen, Marko Melander, Jun Zh. Huang

2

citations
Determination of Model Parameters*
2020 other Chemistry Analytical Chemistry and Chromatography

Andreas Seidel‐Morgenstern, Andreas Jupke, Henner Schmidt‐Traub

3

citations
Salt Effect on the Viscosity of Semidilute Polyelectrolyte Solutions: Sodium Polystyrenesulfonate
2023 Macromolecules article Chemistry Electrostatics and Colloid Interactions

Anish Gulati, Michael Jacobs, Carlos G. Lopez, Andrey V. Dobrynin

39

citations
Bayesian optimization using multiple directional objective functions allows the rapid inverse fitting of parameters for chromatography simulations
2022 Journal of Chromatography A article Chemistry Analytical Chemistry and Chromatography Open access

Ronald Jäpel, Johannes F. Buyel

24

citations
VUV photoionization dynamics of the C 60 buckminsterfullerene: 2D-matrix photoelectron spectroscopy in an astrophysical context
2020 Physical Chemistry Chemical Physics article Chemistry Fullerene Chemistry and Applications Open access

Helgi Rafn Hróðmarsson, Gustavo A. García, H. Linnartz, Laurent Nahon

15

citations
Advanced error modeling and Bayesian uncertainty quantification in mechanistic liquid chromatography modeling
2023 Journal of Chromatography A article Chemistry Analytical Chemistry and Chromatography

William Heymann, Juliane Glaser, Fabrice Schlegel, Will Johnson, Pablo A. Rolandi, Eric von Lieres

14

citations
Solutions of Carboxymethylcellulose with Organic Counterions (I): The Influence of Counterion Properties on the Polymer Structure and Solubility
2025 Macromolecules article Chemistry Electrostatics and Colloid Interactions Open access

Can Hou, Walter H. Richtering, Takaichi Watanabe, Kai O. Leonhard, Maxim Papusha, Carlos G. Lopez

5

citations
Heat on – Calibration of IR Spectroscopy at Process Conditions for Continuous Esterification
2020 Chemie Ingenieur Technik article Chemistry Spectroscopy and Chemometric Analyses Open access

Johann‐Kilian Schnoor, Lennard D. Schulte, Marcel Liauw

4

citations
Identification of a dynamic model of the N-vinylcaprolactam-co-glycidyl methacrylate microgel synthesis
2023 Computer-aided chemical engineering/Computer aided chemical engineering book-chapter Chemistry Advanced Polymer Synthesis and Characterization

Luise F. Kaven, Thomas Nevolianis, Nadja Wolter, Adel Mhamdi, Andrij Pich, Alexander Mitsos, +1 more

1

citations
Structured solvent on a split electron tail: A semiclassical theory of electrified metal-solution interfaces
2025 Physical Review Applied article Chemistry Electrostatics and Colloid Interactions Open access

M. Zhang, Yanxia Chen, Michael Hermann Eikerling, Jun Zh. Huang

14

citations
Understanding Ligand Effects on Bielectronic Transitions: Chemo‐ and Electroreduction of Rhodium Bis(Diphosphine) Complexes to Low Oxidation States
2024 Angewandte Chemie International Edition article Chemistry Organometallic Complex Synthesis and Catalysis Open access

Anne‐Christine Kick, Thomas Weyhermüller, Markus Hölscher, Nicolas Kaeffer, Walter Leitner

7

citations
Grand-Canonical Variational Theory of Oscillatory Fields at Electrified Metal-Solution Interfaces
2024 ChemRxiv preprint Chemistry Electrostatics and Colloid Interactions Open access

M. Zhang, Yanxia Chen, Michael Hermann Eikerling, Jun Zh. Huang

3

citations
An expectation–maximization algorithm for spectral reconstruction under the spectral hard model
2025 Chemometrics and Intelligent Laboratory Systems article Chemistry Spectroscopy and Chemometric Analyses Open access

Marvin Kasterke, Lea Kaufmann, Maria Kateri, Thorsten Brands

3

citations
WOMBAT-P: Benchmarking Label-Free Proteomics Data Analysis Workflows
2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Chemistry Advanced Proteomics Techniques and Applications Open access

David Bouyssié, Pınar Altıner, Salvador Capella-Gutiérrez, José M. Fernández, Yanick Paco Hagemeijer, Peter L. Horvatovich, +12 more

2

citations
Understanding Ligand Effects on Bielectronic Transitions: Chemo‐ and Electroreduction of Rhodium Bis(Diphosphine) Complexes to Low Oxidation States
2024 Angewandte Chemie article Chemistry Organometallic Complex Synthesis and Catalysis Open access

Anne‐Christine Kick, Thomas Weyhermüller, Markus Hölscher, Nicolas Kaeffer, Walter Leitner

1

citations

19 results