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Papers matching “computational methods” 756

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Combining low-cost electronic structure theory and low-cost parallel computing architecture
2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Pit Steinbach, Christoph Bannwarth

0

citations
Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start
2024 ChemRxiv preprint Engineering Process Optimization and Integration Open access

Yifan Wang, Lorenz Fleitmann, Lukas Raßpe-Lange, Niklas V. von der Assen, André Bardow, Kai O. Leonhard

0

citations
Component based model order reduction with mortar tied contact for nonlinear quasi-static mechanical problems
2024 arXiv (Cornell University) preprint Physics and Astronomy Model Reduction and Neural Networks Open access

Stephan Ritzert, Jannick Kehls, Stefanie Reese, Tim Brepols

1

citations
Subdivide and Conquer: Adapting Non-manifold Subdivision Surfaces to Surface-Based Representation and Reconstruction of Complex Geological Structures
2021 preprint Earth and Planetary Sciences Geological Modeling and Analysis Open access

Mohammad Moulaeifard, Florian Wellmann, Miguel de la Varga, David Bommes

0

citations
Haplotype-resolved assemblies and variant benchmark of a Chinese Quartet
2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Genomics and Phylogenetic Studies Open access

Peng Jia, Lianhua Dong, Xiaofei Yang, Bo Wang, Tingjie Wang, Jiadong Lin, +15 more

6

citations
A limited technical background is sufficient for attack-defense tree acceptability
2025 arXiv (Cornell University) preprint Computer Science Information and Cyber Security Open access

Nathan Daniel Schiele, Olga Gadyatskaya

3

citations
Scalable Signature Kernel Computations for Long Time Series via Local Neumann Series Expansions
2025 arXiv (Cornell University) preprint Computer Science Topological and Geometric Data Analysis Open access

Matthew Tamayo-Rios, Rima Alaifari

1

citations
PREPRINT: Comparison of deep learning and hand crafted features for mining simulation data
2021 arXiv (Cornell University) preprint Physics and Astronomy Model Reduction and Neural Networks Open access

Sebastian Schmitt, Thomas Bäck, Nan Pu, Wei Ren Chen, Michael S. Lew

0

citations
Acceleration of semi-empirical electronic structure theory calculations on consumer-grade GPUs using mixed precision density matrix purification
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Pit Steinbach, Christoph Bannwarth

0

citations
Acceleration of semi-empirical electronic structure theory calculations on consumer-grade GPUs using mixed precision density matrix purification
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Pit Steinbach, Christoph Bannwarth

0

citations
A machine learning model for nuclear Hessians based on GFN2-xTB-derived atomistic features
2026 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Gereon Feldmann, Pit Steinbach, Christoph Bannwarth

1

citations
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
2024 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, +2 more

1

citations
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, +2 more

0

citations
Global Optimization of Gaussian processes
2020 arXiv (Cornell University) preprint Mathematics Advanced Optimization Algorithms Research Open access

Artur M. Schweidtmann, Dominik Bongartz, Daniel Grothe, Tim Kerkenhoff, Xiaopeng Lin, Jaromił Najman, +1 more

5

citations
Perspectives of Physics-Based Machine Learning for Geoscientific Applications Governed by Partial Differential Equations
2023 preprint Physics and Astronomy Model Reduction and Neural Networks Open access

Denise Degen, Daniel Caviedes‐Voullième, Susanne Buiter, Harrie-Jan Hendriks Franssen, Harry Vereecken, Ana González‐Nicolás, +1 more

5

citations
Can a regional-scale reduction of atmospheric CO 2 during the COVID-19 pandemic be detected from space? A case study for East China using satellite XCO 2 retrievals
2020 preprint Environmental Science Atmospheric and Environmental Gas Dynamics Open access

Michael Buchwitz, Maximilian Reuter, Stefan Noël, K. Bramstedt, Oliver Schneising, M. Hilker, +10 more

5

citations
Optimizing and Comparing Quantum Resources of Statistical Phase Estimation and Krylov Subspace Diagonalization
2026 arXiv (Cornell University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access

Oumarou Oumarou, Pauline J. Ollitrault, Stefano Polla, Christian Gogolin

2

citations
A fully open-source framework for streaming and cloud-processing of low-field MRI data
2026 arXiv (Cornell University) preprint Medicine Advanced MRI Techniques and Applications Open access

Teresa Guallart‐Naval, John Stairs, J. M. Algarín, H. Xue, J. Benlloch, P. Benlloch, +11 more

2

citations
Compilation of product-formula Hamiltonian simulation via reinforcement learning
2023 arXiv (Cornell University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access

Lea M. Trenkwalder, Eleanor Scerri, Thomas E. O’Brien, Vedran Dunjko

1

citations
Scalable General Error Mitigation for Quantum Circuits
2024 arXiv (Cornell University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access

Philip Döbler, Jannik Pflieger, Fengping Jin, Hans A. De Raedt, Kristel F. L. Michielsen, Thomas K. Lippert, +1 more

0

citations
Assessing the Potential of Zero Charge in Ab Initio Molecular Dynamics Simulations
2026 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Arthur Hagopian, Marc T. M. Koper, Katharina Doblhoff-Dier

0

citations
Assessing the Potential of Zero Charge in Ab Initio Molecular Dynamics Simulations
2026 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Arthur Hagopian, Marc T. M. Koper, Katharina Doblhoff-Dier

0

citations
Quantification of carbon monoxide emissions from African cities using TROPOMI
2023 preprint Environmental Science Atmospheric and Environmental Gas Dynamics Open access

Gijs Leguijt, Joannes D. Maasakkers, Hugo Denier van der Gon, Arjo J. Segers, Tobias Borsdorff, Ilse Aben

6

citations
RGT: a toolbox for the integrative analysis of high throughput regulatory genomics data
2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Genomics and Chromatin Dynamics Open access

Zhijian Li, Chao‐Chung Kuo, Fabio Ticconi, Mina Shaigan, Eduardo Gade Gusmao, Manuel Allhoff, +3 more

2

citations
On the Performance of DFT/MRCI for Singlet–Triplet Gaps and Emission Energies of Thermally Activated Delayed Fluorescence Molecules
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Mike Pauls, Thomas Froitzheim, Alexei Torgashov, Jan‐Michael Mewes, Stefan Grimme, Christoph Bannwarth

1

citations