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Papers matching “computational modeling” 46

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Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach
2022 The Journal of Physical Chemistry A article Chemistry Spectroscopy and Chemometric Analyses

Justus Wöhl, Wassja A. Kopp, Iryna Yevlakhovych, Leo Bahr, Hans‐Jürgen Koß, Kai O. Leonhard

8

citations
Comprehensive Overview on the Computational, Experimental, Numerical, and Theoretical Assessments of Silica Aerogel Composites
2025 Journal of Composites Science article Chemistry Aerogels and thermal insulation Open access

Aditya Abhijit Kunte, Sarthak Khandelwal, Sandeep P. Patil

3

citations
Modeling and Simulation of the Aggregation and the Structural and Mechanical Properties of Silica Aerogels
2021 The Journal of Physical Chemistry B article Chemistry Aerogels and thermal insulation

Rasul Abdusalamov, Christian Scherdel, Mikhail Itskov, Barbara Milow, Gudrun Reichenauer, Ameya Rege

54

citations
Geometric and finite element modeling of biopolymer aerogels to characterize their microstructural and mechanical properties
2021 PAMM article Chemistry Aerogels and thermal insulation Open access

Rajesh Chandrasekaran, Markus Hillgärtner, Ameya Rege, Barbara Milow, Mikhail Itskov

1

citations
Modeling the microstructure of biopolymer aerogels using Voronoi tessellation method
2021 PAMM article Chemistry Aerogels and thermal insulation Open access

Rajesh Chandrasekaran, Markus Hillgärtner, Ameya Rege, Barbara Milow, Mikhail Itskov

0

citations
Two-dimensional general rate model with particle size distribution in CADET calibrated with high-definition CFD simulated intra-column data
2025 Separation and Purification Technology article Chemistry Analytical Chemistry and Chromatography Open access

Jayghosh Subodh Rao, Samuel Leweke, Jan Michael Breuer, Marek Behr, Eric von Lieres

0

citations
Time-resolved investigation of photocatalytic allene deracemization with kinetic modeling and force-field-based molecular dynamics
2026 The Journal of Chemical Physics article Chemistry Photochemistry and Electron Transfer Studies Open access

Gereon Feldmann, Christoph Bannwarth

0

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
Toward Rational Design of Imprinted Proteins Based on Albumins: Computational and Experimental Studies
2026 Polymers article Chemistry Analytical chemistry methods development Open access

Polina M. Ilicheva, Alexander L. Kwiatkowski, Ivan A. Reshetnik, Kirill Yu. Presnyakov, Ilya E. Menyailo, Mikhail V. Pozharov, +4 more

0

citations
Development of an algorithm and software for modeling the structure and mechanical behavior of aerogels
2025 Bulletin of the National Technical University «KhPI» Series Dynamics and Strength of Machines article Chemistry Aerogels and thermal insulation Open access

Valeriia Rykova, Kseniia Potopalska, Rasul Abdusalamov, Олексій Водка, Mikhail Itskov

0

citations
Community-driven advances in computational mass spectrometry: The perspective of EuBIC-MS members
2026 Journal of Proteomics article Chemistry Advanced Proteomics Techniques and Applications Open access

Dirk Winkelhardt, Julia P. Schessner, Sven Berres, Alireza Nameni, Armin Soleymaniniya, Ayla Schröder, +17 more

0

citations
Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour
2021 Scientific Reports article Chemistry Aerogels and thermal insulation Open access

Rajesh Chandrasekaran, Markus Hillgärtner, Kathirvel Ganesan, Barbara Milow, Mikhail Itskov, Ameya Rege

38

citations
Mechanistic Aspects of Rhodium-Catalyzed Isoprene Hydroformylation: A Computational Study
2024 Organometallics article Chemistry Organometallic Complex Synthesis and Catalysis Open access

Katrin Köhnke, Ragnar Björnsson, Walter Leitner, Andreas J. Vorholt

6

citations
How to functionalise metal–organic frameworks to enable guest nanocluster embedment
2020 Journal of Materials Chemistry A article Chemistry Metal-Organic Frameworks: Synthesis and Applications Open access

James King, Linda Zhang, Szymon Doszczeczko, Olga Sambalova, Hui Luo, Fadli Rohman, +5 more

9

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
Molecular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 2: Numerical Simulation of Chain Activation/Deactivation and Diffusion Effects
2021 Macromolecular Theory and Simulations article Chemistry Advanced Polymer Synthesis and Characterization Open access

Marcel Klinger, Rolf Bachmann, Andreas Jupke

8

citations
Application of electrostatic and multi-layer embedding in Hirshfeld atom refinements: a cost-effective approach for approximating bulk effects in crystalline environments
2026 Journal of Applied Crystallography article Chemistry Crystal structures of chemical compounds Open access

Bruno Landeros‐Rivera, Florian Kleemiss

0

citations
Tributyl(1-((dimethylamino)(dimethyliminio)methyl)-1,4-dihydropyridin-4-yl)phosphonium Ditrifluoromethanesulfonate
2023 Molbank article Chemistry Chemical Reaction Mechanisms Open access

Yiwei Gong, Jas S. Ward, Kari T. Rissanen, Florian F. Mulks

6

citations
Inelastic Surface Scattering of Vibrationally Excited N2: Role of Multi-Quantum De-Excitations
2026 Zenodo (CERN European Organization for Nuclear Research) article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Nick Gerrits, Jörg Meyer

0

citations
Inelastic Surface Scattering of Vibrationally Excited N2: Role of Multi-Quantum De-Excitations
2026 Zenodo (CERN European Organization for Nuclear Research) article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Nick Gerrits, Jörg Meyer

0

citations
Grid-free quantum crystallographic refinement using unbiased analytic atomic form factors from density fitting
2026 Zeitschrift für Kristallographie - Crystalline Materials article Chemistry Crystal structures of chemical compounds Open access

Lukas M. Seifert, Daniel Brüx, Teodora M. Piel, Florian Kleemiss

0

citations
Deep reinforcement learning for microstructural optimisation of silica aerogels
2024 Scientific Reports article Chemistry Aerogels and thermal insulation Open access

Prakul Pandit, Rasul Abdusalamov, Mikhail Itskov, Ameya Rege

10

citations
Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches
2021 International Journal of Molecular Sciences article Chemistry Crystallography and molecular interactions Open access

Aneta Jezierska, Kacper Błaziak, Sebastian Klahm, Arne Lüchow, Jarosław Jan Panek

9

citations
The Hydrogenation Problem in Cobalt‐based Catalytic Hydroaminomethylation
2020 ChemistrySelect article Chemistry Organometallic Complex Synthesis and Catalysis Open access

Hans M. de Bruijn, Célia Fonseca Guerra, Elisabeth Bouwman, F. Matthias Bickelhaupt

6

citations
Probing the electronic structure and ground state symmetry of gas phase C60+ via VUV photoionization and comparison with theory
2024 The Journal of Chemical Physics article Chemistry Fullerene Chemistry and Applications Open access

Helgi Rafn Hróðmarsson, Mathias Rapacioli, Fernand Spiegelman, Gustavo A. García, Jordy Bouwman, Laurent Nahon, +1 more

5

citations