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Bibliographic Details
Main Authors:	Chai, Ziwei, Luber, Sandra
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2407.20404
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Stable, Fast, and Accurate Kohn-Sham Inversion in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix Penalization
by: Chai, Ziwei, et al.
Published: (2026)

Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K
by: Hanasaki, Kota, et al.
Published: (2026)

Implementation of Girsanov Reweighting in CP2K
by: Jähnigen, Sascha, et al.
Published: (2026)

Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
by: Chai, Ziwei, et al.
Published: (2024)

Predicting electronic screening for fast Koopmans spectral functional calculations
by: Schubert, Yannick, et al.
Published: (2024)

Short-Range Solvent-Solvent and Ion-Solvent Correlations at Metal-Electrolyte Interfaces: Parameterization and Benchmarking
by: Zhang, Mengke, et al.
Published: (2025)

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
by: Antalík, Andrej, et al.
Published: (2025)

Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
by: Escalante, Leonardo Coello, et al.
Published: (2026)

Chromatographic Peak Shape from a Stochastic-Diffusive Model with Multiple Retention Mechanisms: Analytic Time-Domain Expression and Derivatives
by: Sánchez, Hernán R.
Published: (2026)

Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase
by: Zhang, Ning, et al.
Published: (2024)

On the spectroscopy of phosphaalkynes: Millimeter- and submillimeter wave study of C2H5CP
by: Bonah, Luis, et al.
Published: (2024)

Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
by: Pu, Zhichen, et al.
Published: (2025)

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum Chemistry
by: Lee, Siwoo, et al.
Published: (2025)

Derivation of Hierarchically Correlated Orbital Functional Theory: The Role of Hypercomplex Orbitals
by: Zhang, Ting, et al.
Published: (2025)

Pooling Solvent Mixtures for Solvation Free Energy Predictions
by: Leenhouts, Roel J., et al.
Published: (2024)

Excess Density as a Descriptor for Electrolyte Solvent Design
by: Kelly, Celia, et al.
Published: (2024)

Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
by: Wang, Yu-Yang, et al.
Published: (2024)

Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics
by: Grove, Rae A. Corrigan, et al.
Published: (2025)

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
by: Airas, Justin, et al.
Published: (2026)

Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents
by: Gomez, S., et al.
Published: (2026)

Beyond Dielectrics: Interfacial Water Polarization Governs Graphene-Based Electrochemical Interfaces
by: Wang, Peiyao, et al.
Published: (2024)

Solvent distribution effects on quantum chemical calculations with quantum computers
by: Yoshida, Yuichiro, et al.
Published: (2022)

Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach
by: Li, Jiachen, et al.
Published: (2024)

Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations
by: Wang, JingChun, et al.
Published: (2025)

The Illusion of Simplicity: The Dramatic Failure of Koopmans Theorem for Antioxidants in Solvents -- The Ascorbic Acid Paradigm
by: Bâldea, Ioan
Published: (2026)

Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
by: Ayoub, Steven, et al.
Published: (2025)

Finite-Temperature Thermally-Assisted-Occupation Density Functional Theory, Ab Initio Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics Methods
by: Li, Shaozhi, et al.
Published: (2025)

Directing the Electrode-Electrolyte Interface Towards Active Nickel-Based Electrocatalysts for Oxygen Evolution Reaction
by: Wang, Ben, et al.
Published: (2024)

TransPeakNet: Solvent-Aware 2D NMR Prediction via Multi-Task Pre-Training and Unsupervised Learning
by: Li, Yunrui, et al.
Published: (2024)

Uncertainty-Informed Screening for Safer Solvents Used in the Synthesis of Perovskite via Language Models
by: Mukherjee, Arpan, et al.
Published: (2024)

Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model
by: Etindele, Anne Justine, et al.
Published: (2024)

Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces
by: Peeketi, Akhil Reddy, et al.
Published: (2026)

Tracking Electron, Proton, and Solvent Motion in Proton-Coupled Electron Transfer with Ultrafast X-rays
by: Kahraman, Abdullah, et al.
Published: (2025)

Analytical Correlation in the H$_{2}$ Molecule from the Independent Atom Ansatz
by: Leung, Alanna 'Lanie', et al.
Published: (2024)

Modeling the Influence of Solvation on the Electrochemical Double Layer of Salt / Solvent Mixtures
by: Schwetlick, Constantin, et al.
Published: (2024)

Analytic Model for the Energy Spectrum of the Anharmonic Oscillator
by: Caffarel, Michel
Published: (2024)

Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery
by: D'Arcangelo, Mauro, et al.
Published: (2023)

Unveiling the Role of Solvents in DBTTF:HATCN Ternary Cocrystals
by: Valencia, Ana M., et al.
Published: (2025)

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