From

Institution

Field

Type

Open access only Cited by patents (Lens) Include non-Aachen papers (citing/cited)

Reset

Papers matching “computational methods” 52

Sort: Relevance Cited Newest Oldest Fwci Patents ⇩ CSV

Not finding it? Sign in to also search OpenAlex live.

Computational approach to the experimental determination of diffusion coefficients for oxygen and nitrogen in hydraulic fluids using the pressure-decay method
2020 conference-paper Chemistry Diffusion Coefficients in Liquids Open access

Andris Rambaks, Filipp Kratschun, Carsten Flake, Maren Messirek, Katharina Schmitz, Hubertus Murrenhoff

1

citations
Text Mining and Computational Chemistry Reveal Trends in Applications of Laser Desorption/Ionization Techniques to Small Molecules
2024 Journal of the American Society for Mass Spectrometry article Chemistry Mass Spectrometry Techniques and Applications Open access

Nina P. Bergman, Jonas Bergquist, Mikael Hedeland, Magnus Palmblad

2

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
Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach
2022 The Journal of Physical Chemistry C article Chemistry Metal-Organic Frameworks: Synthesis and Applications Open access

Michelle Ernst, Tomasz Porȩba, Lars Gnägi, Ganna Gryn’ova

11

citations
Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach
2022 ChemRxiv preprint Chemistry Metal-Organic Frameworks: Synthesis and Applications Open access

Michelle Ernst, Tomasz Porȩba, Lars Gnägi, Ganna Gryn’ova

2

citations
Locating guest molecules inside metal-organic framework pores with a multiscale computational approach
2022 ChemRxiv preprint Chemistry Metal-Organic Frameworks: Synthesis and Applications Open access

Michelle Ernst, Tomasz Porȩba, Lars Gnägi, Ganna Gryn’ova

1

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
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
A Proton-Responsive Annulated Mesoionic Carbene (MIC) Scaffold on Ir Complex for Proton/Hydride Shuttle: An Experimental and Computational Investigation on Reductive Amination of Aldehyde
2020 Organometallics article Chemistry Asymmetric Hydrogenation and Catalysis

Pragati Pandey, Prosenjit Daw, Noor U Din Reshi, Kira R. Ehmann, Markus Hölscher, Walter Leitner, +1 more

22

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
A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation
2023 Journal of Computational Chemistry article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Adrian L. Usler, Dennis Kemp, Alexander Bonkowski, Roger A. De Souza

22

citations
Grid-free quantum crystallographic refinement using unbiased analytic atomic form factors from density fitting
2026 ChemRxiv preprint Chemistry Crystal structures of chemical compounds

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

0

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
The first microsolvation step for furans: New experiments and benchmarking strategies
2020 The Journal of Chemical Physics article Chemistry Molecular Spectroscopy and Structure Open access

Hannes C. Gottschalk, Anja Poblotzki, Mariyam Fatima, Daniel A. Obenchain, Cristóbal Pérez, Jens Antony, +26 more

57

citations
2021 Special Issue on Software Tools and Resources: Finding the Right Tools for the Job
2021 Journal of Proteome Research editorial Chemistry Advanced Proteomics Techniques and Applications

Susan T. Weintraub, Michael R. Hoopmann, Magnus Palmblad

0

citations
C−H Alkylation of Heterocycles via Light‐Mediated Palladium Catalysis
2024 Angewandte Chemie International Edition article Chemistry Catalytic C–H Functionalization Methods Open access

Sudip Senapati, Sudhir Kumar Hota, Lennard Kloene, Claire Empel, Sandip Murarka, René M. Koenigs

28

citations
C−H Alkylation of Heterocycles via Light‐Mediated Palladium Catalysis
2024 Angewandte Chemie article Chemistry Catalytic C–H Functionalization Methods Open access

Sudip Senapati, Sudhir Kumar Hota, Lennard Kloene, Claire Empel, Sandip Murarka, René M. Koenigs

1

citations
Computer-assisted timber identification based on features extracted from microscopic wood sections
2020 IAWA Journal - KU Leuven/IAWA Journal article Chemistry Wood and Agarwood Research Open access

Frederic Lens, Chao Liang, Yuanhao Guo, Xiaoqin Tang, Mehrdad Jahanbanifard, Flávio Soares Corrêa da Silva, +2 more

51

citations
Quantifying soft degrees of freedom in volatile organic compounds: insight from quantum chemistry and focused single molecule experiments
2020 Physical Chemistry Chemical Physics article Chemistry Molecular Spectroscopy and Structure

Rahma Dahmani, Haoyue Sun, Halima Mouhib

6

citations
Spike-by-Spike Frequency Analysis of Amperometry Traces Provides Statistical Validation of Observations in the Time Domain
2023 arXiv (Cornell University) preprint Chemistry Electrochemical Analysis and Applications Open access

Jeyashree Krishnan, Zeyu Lian, Pieter E. Oomen, Xiulan He, Soodabeh Majdi, Andreas Schuppert, +1 more

0

citations
Spike by spike frequency analysis of amperometry traces provides statistical validation of observations in the time domain
2024 Scientific Reports article Chemistry Electrochemical Analysis and Applications Open access

Jeyashree Krishnan, Zeyu Lian, Pieter E. Oomen, Mohaddeseh Amir-Aref, Xiulan He, Soodabeh Majdi, +2 more

0

citations
Tree-Based Learning on Amperometric Time Series Data Demonstrates High Accuracy for Classification
2023 arXiv (Cornell University) preprint Chemistry Electrochemical Analysis and Applications Open access

Jeyashree Krishnan, Zeyu Lian, Pieter E. Oomen, Xiulan He, Soodabeh Majdi, Andreas Schuppert, +1 more

1

citations
Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects
2020 ACS Omega article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Felix Schmalz, Wassja A. Kopp, Leif Christian Kröger, Kai O. Leonhard

18

citations
Probing Biomolecular Interactions with Paramagnetic Nuclear Magnetic Resonance Spectroscopy
2025 ChemBioChem review Chemistry Advanced NMR Techniques and Applications Open access

Muhammad Yasir Ateeque, Florian Taube, Thomas Wiegand, Björn Corzilius, Georg Kuenze

7

citations
Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence Approaches
2024 Metabolites article Chemistry Click Chemistry and Applications Open access

Sk Jahir Abbas, Sandeepa Kulala Vittala, Nayim Sepay, S. Ali, Wei-Chun Chang, Yao‐Ching Hung

1

citations