Saved in:
| Main Authors: | Bobbin, Maxwell P., Jones, Colin, Velkey, John, Josephson, Tyler R. |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.13142 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
LeanBET: Formally-verified surface area calculations in Lean
by: Ugwuanyi, Ejike D., et al.
Published: (2026)
by: Ugwuanyi, Ejike D., et al.
Published: (2026)
Benchmarking Energy Calculations Using Formal Proofs
by: Ugwuanyi, Ejike D., et al.
Published: (2025)
by: Ugwuanyi, Ejike D., et al.
Published: (2025)
Formally exact fluorescence spectroscopy simulations for mesoscale molecular aggregates with $N^0$ scaling
by: Gera, Tarun, et al.
Published: (2025)
by: Gera, Tarun, et al.
Published: (2025)
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
by: Kelly, Joseph, et al.
Published: (2025)
by: Kelly, Joseph, et al.
Published: (2025)
Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
by: Ayoub, Steven, et al.
Published: (2025)
by: Ayoub, Steven, et al.
Published: (2025)
Solv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISM
by: Carvalho, Felipe Silva, et al.
Published: (2026)
by: Carvalho, Felipe Silva, et al.
Published: (2026)
Reducing the time-step errors in diffusion Monte Carlo
by: Anderson, Tyler A., et al.
Published: (2023)
by: Anderson, Tyler A., et al.
Published: (2023)
Analysis of concentration polarization in reverse osmosis and nanofiltration: zero-, one-, and two-dimensional models
by: Biesheuvel, P. M., et al.
Published: (2024)
by: Biesheuvel, P. M., et al.
Published: (2024)
Extended system-bath entanglement theorem for multiple bosonic or fermionic environments
by: Su, Yu, et al.
Published: (2024)
by: Su, Yu, et al.
Published: (2024)
Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems
by: Zhang, Yueyang, et al.
Published: (2025)
by: Zhang, Yueyang, et al.
Published: (2025)
Development of an Optimized Parameter Set for Monovalent Ions in the Reference Interaction Site Model of Solvation
by: Carvalho, Felipe Silva, et al.
Published: (2025)
by: Carvalho, Felipe Silva, et al.
Published: (2025)
Proof of the Nernst heat theorem
by: Martín-Olalla, José-María
Published: (2024)
by: Martín-Olalla, José-María
Published: (2024)
Extension of the CC($P$;$Q$) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks
by: Gururangan, Karthik, et al.
Published: (2025)
by: Gururangan, Karthik, et al.
Published: (2025)
Convolutional neural network approach to ion Coulomb crystal image analysis
by: Allsopp, James, et al.
Published: (2025)
by: Allsopp, James, et al.
Published: (2025)
A ten-year historical analysis of urban PM10 and exceedance filters along the Northern Wasatch Front, UT, USA
by: Flowerday, Callum E., et al.
Published: (2025)
by: Flowerday, Callum E., et al.
Published: (2025)
Role of symmetry-forbidden transitions in resonant inelastic X-ray scattering emission from materials with trapped molecular O$_2$
by: Radin, Maxwell D., et al.
Published: (2025)
by: Radin, Maxwell D., et al.
Published: (2025)
Derivation of an extended Bjerrum equation for the activity coefficient of ions based on an analysis of Coulombic forces
by: Biesheuvel, P. M.
Published: (2020)
by: Biesheuvel, P. M.
Published: (2020)
Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
by: Panchagnula, K., et al.
Published: (2024)
by: Panchagnula, K., et al.
Published: (2024)
Capturing thermal effects beyond the zero-temperature approximation using the uniform electron gas
by: Aguilar-Solis, Brianna, et al.
Published: (2026)
by: Aguilar-Solis, Brianna, et al.
Published: (2026)
Modeling the dynamics of quantum systems coupled to large dimensional baths using effective energy states
by: Attal, Loïse, et al.
Published: (2023)
by: Attal, Loïse, et al.
Published: (2023)
Lithium-ion battery degradation: using degradation mode analysis to validate lifetime prediction modelling
by: Li, Ruihe, et al.
Published: (2023)
by: Li, Ruihe, et al.
Published: (2023)
Effect of the Gradient of the Spin-Polarization in Density Functional Approximations
by: Maniar, Rohan, et al.
Published: (2025)
by: Maniar, Rohan, et al.
Published: (2025)
Can the electron density be interpreted information-theoretically? A critical analysis using quantum information theory
by: Acke, Guillaume, et al.
Published: (2024)
by: Acke, Guillaume, et al.
Published: (2024)
Modeling Interfacial Electron Transfer using Path Integral Molecular Dynamics
by: Park, Yoonjae, et al.
Published: (2025)
by: Park, Yoonjae, et al.
Published: (2025)
Phase-cycling and double-quantum two-dimensional electronic spectroscopy using a common-path birefringent interferometer
by: Timmer, Daniel, et al.
Published: (2024)
by: Timmer, Daniel, et al.
Published: (2024)
Unraveling the Mechanism of Tip-Enhanced Molecular Energy Transfer
by: Coane, Colin, et al.
Published: (2023)
by: Coane, Colin, et al.
Published: (2023)
Automated selection of nuclear coordinates for reduced dimensionality nonadiabatic dynamics
by: Delmas, Vincent, et al.
Published: (2025)
by: Delmas, Vincent, et al.
Published: (2025)
Imaging the Photochemistry of Cyclobutanone using Ultrafast Electron Diffraction: Experimental Results
by: Green, A. E., et al.
Published: (2025)
by: Green, A. E., et al.
Published: (2025)
Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
by: Bryenton, Kyle R., et al.
Published: (2026)
by: Bryenton, Kyle R., et al.
Published: (2026)
On the Hamiltonian used in Polaritonic Chemistry
by: Fiechter, Marit R., et al.
Published: (2025)
by: Fiechter, Marit R., et al.
Published: (2025)
Theoretical analysis of chemical reactions using a variational quantum eigensolver method without specifying molecular charge
by: Shirai, Soichi, et al.
Published: (2024)
by: Shirai, Soichi, et al.
Published: (2024)
Formal O(N3)-Scaling Second-Order Perturbation Theory by Block Tensor Decomposition: Implementation on MP2 and rPT2
by: Zhang, Yueyang, et al.
Published: (2026)
by: Zhang, Yueyang, et al.
Published: (2026)
Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
by: Hu, Frank, et al.
Published: (2025)
by: Hu, Frank, et al.
Published: (2025)
Multi-reference coupled cluster theory using the normal ordered exponential ansatz
by: Gunasekera, Alexander, et al.
Published: (2024)
by: Gunasekera, Alexander, et al.
Published: (2024)
Structural bias in three-dimensional autoregressive generative machine learning of organic molecules
by: Koczor-Benda, Zsuzsanna, et al.
Published: (2025)
by: Koczor-Benda, Zsuzsanna, et al.
Published: (2025)
Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfaces
by: Ji, Xinwei, et al.
Published: (2026)
by: Ji, Xinwei, et al.
Published: (2026)
Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network states
by: Larsson, Henrik R., et al.
Published: (2026)
by: Larsson, Henrik R., et al.
Published: (2026)
ChemFit: A framework for automated high-dimensional model parameter optimization
by: Sallermann, Moritz, et al.
Published: (2026)
by: Sallermann, Moritz, et al.
Published: (2026)
Vibrational coherences in half-broadband 2D electronic spectroscopy: spectral filtering to identify excited state displacements
by: Green, Dale, et al.
Published: (2024)
by: Green, Dale, et al.
Published: (2024)
Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
by: Hu, Frank, et al.
Published: (2024)
by: Hu, Frank, et al.
Published: (2024)
Similar Items
-
LeanBET: Formally-verified surface area calculations in Lean
by: Ugwuanyi, Ejike D., et al.
Published: (2026) -
Benchmarking Energy Calculations Using Formal Proofs
by: Ugwuanyi, Ejike D., et al.
Published: (2025) -
Formally exact fluorescence spectroscopy simulations for mesoscale molecular aggregates with $N^0$ scaling
by: Gera, Tarun, et al.
Published: (2025) -
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
by: Kelly, Joseph, et al.
Published: (2025) -
Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
by: Ayoub, Steven, et al.
Published: (2025)