Saved in:
| Main Authors: | Etindele, Anne Justine, Ponra, Abraham, Casida, Mark E., Cisneros, G. Andrés, Nochebuena, Jorge |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2410.00413 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
by: Ponra, Abraham, et al.
Published: (2023)
by: Ponra, Abraham, et al.
Published: (2023)
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)
by: Casida, Mark E., et al.
Published: (2025)
by: Casida, Mark E., et al.
Published: (2025)
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory(DFT): III. Inclusion of Relaxation and Application to LiH
by: Casida, Mark E, et al.
Published: (2026)
by: Casida, Mark E, et al.
Published: (2026)
Full-Dimensional Reactive Potential Energy Surfaces for OCS$^+$ $\rightarrow$ CO+S$^+$ Dissociation: Ground and Excited States
by: Yin, Cangtao, et al.
Published: (2026)
by: Yin, Cangtao, et al.
Published: (2026)
Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT to 3MC Transition-State Barrier for [Ru(N N)3]2+ Polypyridine Complexes in CH3CN
by: Darghouth, Ala Aldin M. H. M., et al.
Published: (2024)
by: Darghouth, Ala Aldin M. H. M., et al.
Published: (2024)
Reformulating Bulk Liquid Membrane Using Deep Eutectic Solvent as Membrane Phase for Zn(II) Ions Removal From Aqueous Solution
by: Meor Muhammad Hafiz Shah Buddin, et al.
Published: (2025)
by: Meor Muhammad Hafiz Shah Buddin, et al.
Published: (2025)
A Size-Dependent Ideal Solution Model for Liquid-Solid Phase Equilibria Prediction in Aqueous Organic Solutions
by: Alliston, Spencer P., et al.
Published: (2024)
by: Alliston, Spencer P., et al.
Published: (2024)
Structure and Spectroscopy of Criegee Intermediates in Gas- and Aqueous Environments
by: Yin, Cangtao, et al.
Published: (2025)
by: Yin, Cangtao, 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)
Artificial Thermalization in Ring-Polymer Molecular Dynamics: The Breakdown of RPMD for Gas-Phase Reactions with Pre-Reactive Complexes and How to Fix It
by: Lawrence, Joseph E., et al.
Published: (2025)
by: Lawrence, Joseph E., et al.
Published: (2025)
Photoelectron Circular Dichroism of Aqueous-Phase Alanine
by: Stemer, Dominik, et al.
Published: (2024)
by: Stemer, Dominik, et al.
Published: (2024)
Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
by: Banerjee, Debarshi, et al.
Published: (2024)
by: Banerjee, Debarshi, et al.
Published: (2024)
Dissociative Single and Double Ionization of Pyridine
by: Mondal, Sitanath, et al.
Published: (2026)
by: Mondal, Sitanath, et al.
Published: (2026)
Dissociative Recombination of CF$^+$
by: Forer, Joshua, et al.
Published: (2024)
by: Forer, Joshua, et al.
Published: (2024)
Biological Crowding Annihilates Terahertz Transmission Nonlinearity in Aqueous Protein Solutions
by: Adams, Ellen M., et al.
Published: (2025)
by: Adams, Ellen M., et al.
Published: (2025)
Dynamics of Dissociative Electron Attachment to Aliphatic Thiols
by: Das, Sukanta, et al.
Published: (2023)
by: Das, Sukanta, et al.
Published: (2023)
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property
by: Blazquez, S., et al.
Published: (2024)
by: Blazquez, S., et al.
Published: (2024)
Volatilization of Organic Solvents in Spray Coating and Catalytic Treatment of Exhaust Gas from Oven
by: Kenichiro Inoue
Published: (2025)
by: Kenichiro Inoue
Published: (2025)
Theoretical Study of Charge Transport Properties of Curved PAH Organic Semiconductors
by: Jin, Hengyu, et al.
Published: (2025)
by: Jin, Hengyu, et al.
Published: (2025)
A Fast, Accurate, and Reactive Equivariant Foundation Potential
by: Ko, Tsz Wai, et al.
Published: (2025)
by: Ko, Tsz Wai, et al.
Published: (2025)
Opportunities and Challenges in Unsupervised Learning: The Case of Aqueous Electrolyte Solutions
by: Sormani, Giulia, et al.
Published: (2025)
by: Sormani, Giulia, et al.
Published: (2025)
Dissociation of hydrofluorocarbon molecules after electron impact in plasma
by: Makhov, Dmitry V., et al.
Published: (2024)
by: Makhov, Dmitry V., et al.
Published: (2024)
Competing Ionization and Dissociation in the H$_2$ Gerade System
by: Hvizdoš, Dávid, et al.
Published: (2021)
by: Hvizdoš, Dávid, et al.
Published: (2021)
Operando Ultrafast Damage-free Diffraction-Enhanced X-ray Absorption Spectroscopy for Chemical Reactivity of Polymer in Solvents
by: Peng, Zhengxing, et al.
Published: (2024)
by: Peng, Zhengxing, 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)
by: Zhang, Mengke, et al.
Published: (2025)
Application of Preformed Floc Adsorbents in the Removal of Acid Dye from an Aqueous Solution
by: Munilakshmi Nijagala, et al.
Published: (2024)
by: Munilakshmi Nijagala, et al.
Published: (2024)
Electronic Strong Coupling of Gas-Phase Molecular Iodine
by: Nelson, Jane C., et al.
Published: (2026)
by: Nelson, Jane C., et al.
Published: (2026)
Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces
by: Vazquez-Salazar, Luis Itza, et al.
Published: (2024)
by: Vazquez-Salazar, Luis Itza, et al.
Published: (2024)
Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?
by: Wang, Ruiyu, et al.
Published: (2023)
by: Wang, Ruiyu, et al.
Published: (2023)
Complementary Eigen-Zundel Interpretation Reconciles Thermodynamics and Spectroscopy of Excess Protons in Aqueous HF Solutions
by: Lehmann, Louis, et al.
Published: (2026)
by: Lehmann, Louis, et al.
Published: (2026)
Implicit Delta Learning of High Fidelity Neural Network Potentials
by: Thaler, Stephan, et al.
Published: (2024)
by: Thaler, Stephan, et al.
Published: (2024)
Hormones Concentration in an Aqueous Two‐Phase System: Experimental and Computational Analysis
by: Filipe S. Buarque, et al.
Published: (2024)
by: Filipe S. Buarque, et al.
Published: (2024)
Removal of Chromium from Aqueous Solution Using Ziziphus jujuba Seed‐Activated Biochar
by: Prathap Manthira Giri, et al.
Published: (2024)
by: Prathap Manthira Giri, et al.
Published: (2024)
Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
by: Airas, Justin, et al.
Published: (2026)
by: Airas, Justin, et al.
Published: (2026)
Dissociative electron attachment to the HNC$_3$ molecule
by: Aubin, Elizabeth, et al.
Published: (2025)
by: Aubin, Elizabeth, et al.
Published: (2025)
Dissociative recombination of rotationally cold ArH$^+$
by: Kálosi, Ábel, et al.
Published: (2024)
by: Kálosi, Ábel, et al.
Published: (2024)
CO$_2$ Dissociative Sticking on Cu(110)
by: Gonzalez, Federico J., et al.
Published: (2025)
by: Gonzalez, Federico J., et al.
Published: (2025)
Dissociative photoionization of EUV lithography photoresist models
by: Gentile, Marziogiuseppe, et al.
Published: (2024)
by: Gentile, Marziogiuseppe, et al.
Published: (2024)
Nanodomain Structure of Magnesium‐Stabilized Amorphous Calcium Carbonate Prepared in Aqueous Solution
by: Shu‐Li Li, et al.
Published: (2026)
by: Shu‐Li Li, et al.
Published: (2026)
Reactive Chemistry at Unrestricted Coupled Cluster Level: High-throughput Calculations for Training Machine Learning Potentials
by: Allen, Alice E. A., et al.
Published: (2025)
by: Allen, Alice E. A., et al.
Published: (2025)
Similar Items
-
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
by: Ponra, Abraham, et al.
Published: (2023) -
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)
by: Casida, Mark E., et al.
Published: (2025) -
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory(DFT): III. Inclusion of Relaxation and Application to LiH
by: Casida, Mark E, et al.
Published: (2026) -
Full-Dimensional Reactive Potential Energy Surfaces for OCS$^+$ $\rightarrow$ CO+S$^+$ Dissociation: Ground and Excited States
by: Yin, Cangtao, et al.
Published: (2026) -
Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT to 3MC Transition-State Barrier for [Ru(N N)3]2+ Polypyridine Complexes in CH3CN
by: Darghouth, Ala Aldin M. H. M., et al.
Published: (2024)