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Main Author:	Bâldea, Ioan
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2601.17066
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Comment on "A single level tunneling model for molecular junctions: evaluating the simulation methods" by Opodi et al
by: Baldea, Ioan
Published: (2023)

Dichotomy between Level Broadening and Level Coupling to Electrodes in Large Area EGaIn Molecular Junctions
by: Baldea, Ioan
Published: (2024)

Unlocking n-alk-1-ynes Conformers: Quantum "Trigger Finger" versus "Stiff Joint" Conformations
by: Bâldea, Ioan
Published: (2025)

Antioxidant Activity via Free Radical Scavenging of Pitavastatin and Its Hydroxylated Derivatives: A Quantum Chemical Attempt Aiming to Assist Drug Development
by: Ioan Bâldea
Published: (2024)

Numerical Analysis of the Complete Active-Space Extended Koopmans's Theorem
by: Hemmati, Reza, et al.
Published: (2024)

Dramatic Enhancement of Supercontinuum Generation in H$_2$O by Non-Harmonic Two-Color Excitation
by: Kanai, Tsuneto, et al.
Published: (2025)

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

Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans' Theorem
by: Zhang, Zhao-Han, et al.
Published: (2025)

Safe or Slow? The Illusion of Thermal Stability Under Reduced-Velocity Nail Intrusion
by: Ipek, Eymen, et al.
Published: (2026)

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

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)

When Error Propagation Fails: A Mini‐Tutorial on Geometric Brownian Motion Simulation
by: Ioan Bâldea
Published: (2026)

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

Oxidation States in Solids from Data-Driven Paradigms
by: Yin, Yue, et al.
Published: (2025)

Transferability of datasets between Machine-Learning Interaction Potentials
by: Niblett, Samuel P., et al.
Published: (2024)

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

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

The Differential Virial Theorem with Gradient Formulas for the Operators
by: Finley, James P.
Published: (2016)

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

Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
by: Advincula, Xavier R., et al.
Published: (2025)

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

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

Functional Analytic Derivation and CP2K Implementation of the SCCS Model Based on the Solvent-Aware Interface
by: Chai, Ziwei, et al.
Published: (2024)

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

Generalised Nonorthogonal Matrix Elements: Unifying Wick's Theorem and the Slater-Condon Rules
by: Burton, Hugh G. A.
Published: (2021)

Large Deviation Theory Approach to Fluctuation Theorems and Landauer's Principle through Heat Redefinition
by: Tsuruyama, Tatsuaki
Published: (2024)

Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphs
by: Stojkovic, Marija, et al.
Published: (2024)

Solvent-induced memory effects in a model electrolyte
by: Varghese, Sleeba, et al.
Published: (2026)

Solomon equations for qubit and two-level systems: Insights into non-Poissonian quantum jumps
by: Spiecker, Martin, et al.
Published: (2023)

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)

Halogen-Terminated Carbon Atomic Wires by Laser Ablation in Halogenated Organic Solvents: Synthesis and Characterization
by: Marabotti, Pietro, et al.
Published: (2025)

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

Effective Dynamics and Transition Pathways from Koopman-Inspired Neural Learning of Collective Variables
by: Sikorski, Alexander, et al.
Published: (2026)

Polaritonic Bloch's Theorem beyond the Long-Wavelength Approximation
by: Bruno, Giovanna, et al.
Published: (2025)

Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water
by: He, Lanhai, et al.
Published: (2022)

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

Dissociative Recombination of CF$^+$
by: Forer, Joshua, et al.
Published: (2024)

Theoretical Analysis of Solvent Effect on NAPBr Dye's Two-photon Absorption Ability and Non-Radiative Transition in Lipid Droplets Detection
by: Wang, Hongyang, et al.
Published: (2024)

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