A Chemical Space Perspective on Diastereomeric Barriers in Alkylperoxy-to-Hydroperoxyalkyl Isomerization
Fuente:
arXiv
Saved in:
| Main Author: | Ramakrishnan, Raghunathan |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Resilience of Hund's rule in the Chemical Space of Small Organic Molecules
by: Majumdar, Atreyee, et al.
Published: (2024)
by: Majumdar, Atreyee, et al.
Published: (2024)
Insights into Symmetry and Substitution Patterns Governing Singlet-Triplet Energy Gap in the Chemical Space of Azaphenalenes
by: Majumdar, Atreyee, et al.
Published: (2025)
by: Majumdar, Atreyee, et al.
Published: (2025)
Chemical Space-Informed Machine Learning Models for Rapid Predictions of X-ray Photoelectron Spectra of Organic Molecules
by: Tripathy, Susmita, et al.
Published: (2024)
by: Tripathy, Susmita, et al.
Published: (2024)
Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT
by: Majumdar, Atreyee, et al.
Published: (2025)
by: Majumdar, Atreyee, et al.
Published: (2025)
Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed Representations
by: Das, Surajit, et al.
Published: (2025)
by: Das, Surajit, et al.
Published: (2025)
Machine-Learned Potentials for Solvation Modeling
by: Banchode, Roopshree, et al.
Published: (2025)
by: Banchode, Roopshree, et al.
Published: (2025)
Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
by: Bera, Amrita, et al.
Published: (2026)
by: Bera, Amrita, et al.
Published: (2026)
Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms
by: Majumdar, Atreyee, et al.
Published: (2025)
by: Majumdar, Atreyee, et al.
Published: (2025)
Influence of Pseudo-Jahn-Teller Activity on the Singlet-Triplet Gap of Azaphenalenes
by: Majumdar, Atreyee, et al.
Published: (2024)
by: Majumdar, Atreyee, et al.
Published: (2024)
A Machine-Learned Symbolic Committor for a Chemical Reaction: Retinal Isomerization
by: Töpfer, Kai, et al.
Published: (2026)
by: Töpfer, Kai, et al.
Published: (2026)
Nuclear Spin Isomers and the Pauli Principle in Polaritonic Chemistry
by: Fábri, Csaba, et al.
Published: (2026)
by: Fábri, Csaba, et al.
Published: (2026)
Representative Random Sampling of Chemical Space
by: Monterrubio-Chanca, Diego J., et al.
Published: (2025)
by: Monterrubio-Chanca, Diego J., et al.
Published: (2025)
Resolution of Double Salts via Crystallization‐Induced Diastereomeric Transformation (CIDT)
by: Melba Simon, et al.
Published: (2025)
by: Melba Simon, et al.
Published: (2025)
Implicit Neural Representations for Chemical Reaction Paths
by: Ramakrishnan, Kalyan, et al.
Published: (2025)
by: Ramakrishnan, Kalyan, et al.
Published: (2025)
Isomer effects on neutral-loss dissociation channels of nitrogen-substituted PAH dications
by: Srivastav, Sumit, et al.
Published: (2025)
by: Srivastav, Sumit, et al.
Published: (2025)
Isomer-selective dissociation dynamics of 1,2-dibromoethene ionized by femtosecond-laser radiation
by: Mishra, A., et al.
Published: (2025)
by: Mishra, A., et al.
Published: (2025)
The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics
by: Bian, Xuezhi, et al.
Published: (2025)
by: Bian, Xuezhi, et al.
Published: (2025)
Navigating Chemical Space: Multi-Level Bayesian Optimization with Hierarchical Coarse-Graining
by: Walter, Luis J., et al.
Published: (2025)
by: Walter, Luis J., et al.
Published: (2025)
Hammett-Inspired Product Baseline for Data-efficient $Δ$-ML in Chemical Space
by: Rakotonirina, V. Diana, et al.
Published: (2023)
by: Rakotonirina, V. Diana, et al.
Published: (2023)
Navigating Chemical Space with Latent Flows
by: Wei, Guanghao, et al.
Published: (2024)
by: Wei, Guanghao, et al.
Published: (2024)
Bayesian Optimization in Chemical Compound Sub-Spaces using Low-Dimensional Molecular Descriptors
by: Mao, Yun-Wen, et al.
Published: (2026)
by: Mao, Yun-Wen, et al.
Published: (2026)
Chemical Space of Molecular Nanomotors: Optimizing Photochemical Properties for One- and Two-photon Applications
by: Mielke, Alexander, et al.
Published: (2025)
by: Mielke, Alexander, et al.
Published: (2025)
Isomer- and state-dependent ion-molecule reactions between Coulomb-crystallised Ca$^+$ ions and 1,2-dichloroethene
by: Xu, Lei, et al.
Published: (2025)
by: Xu, Lei, et al.
Published: (2025)
Network topology mapping of Chemical Compounds Space
by: Tsekenis, Georgios, et al.
Published: (2024)
by: Tsekenis, Georgios, et al.
Published: (2024)
Ab Initio Characterization of C2H4N2 Isomers: Structures, electronic energies, spectroscopic parameters and formation pathways
by: Godwin, Oko Emmanuel, et al.
Published: (2026)
by: Godwin, Oko Emmanuel, et al.
Published: (2026)
Coarse Graining Photo-Isomerization Reactions: Thermodynamic Consistency and Implications for Molecular Ratchets
by: Avanzini, Francesco, et al.
Published: (2025)
by: Avanzini, Francesco, et al.
Published: (2025)
The Entropic Barrier around the Conical Intersection Seam
by: Dietschreit, Johannes C. B., et al.
Published: (2026)
by: Dietschreit, Johannes C. B., et al.
Published: (2026)
Generalization of Long-Range Machine Learning Potentials in Complex Chemical Spaces
by: Sanocki, Michal, et al.
Published: (2025)
by: Sanocki, Michal, et al.
Published: (2025)
Paddy: Evolutionary Optimization Algorithm for Chemical Systems and Spaces
by: Beck, Armen, et al.
Published: (2024)
by: Beck, Armen, et al.
Published: (2024)
Instanton Theory for Nonadiabatic Tunneling through Near-Barrier Crossings
by: Ye, Ziyan, et al.
Published: (2025)
by: Ye, Ziyan, et al.
Published: (2025)
SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration
by: Cavanagh, Joseph M., et al.
Published: (2024)
by: Cavanagh, Joseph M., et al.
Published: (2024)
An Update to Isomers of Rydberg Excitations in Argon Clusters
by: Dhiman, Mukul, et al.
Published: (2024)
by: Dhiman, Mukul, et al.
Published: (2024)
Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
by: Zhu, Yuchen, et al.
Published: (2026)
by: Zhu, Yuchen, et al.
Published: (2026)
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
by: Zheng, Tianze, et al.
Published: (2024)
by: Zheng, Tianze, et al.
Published: (2024)
Foundation Models for Discovery and Exploration in Chemical Space
by: Wadell, Alexius, et al.
Published: (2025)
by: Wadell, Alexius, et al.
Published: (2025)
Kinetics of Barrier Crossing Events from Temperature Accelerated Sliced Sampling Simulations
by: Saurav, Sameer, et al.
Published: (2025)
by: Saurav, Sameer, et al.
Published: (2025)
Ultrafast Processes in Isomeric Pyrene-N-methylacetamides: Formation of Hydrogen Bond Induced Static Excimers with Varied Coupling Strength
by: Basuroy, Krishnayan, et al.
Published: (2021)
by: Basuroy, Krishnayan, et al.
Published: (2021)
Electronic Collective Variables for Chemical Reactions
by: Lei, YaoKun, et al.
Published: (2026)
by: Lei, YaoKun, et al.
Published: (2026)
Swarm Intelligence for Chemical Reaction Optimisation
by: Schlama, Rémi, et al.
Published: (2025)
by: Schlama, Rémi, et al.
Published: (2025)
A Phase Space Approach to Vibrational Circular Dichroism
by: Duston, Titouan, et al.
Published: (2024)
by: Duston, Titouan, et al.
Published: (2024)
Similar Items
-
Resilience of Hund's rule in the Chemical Space of Small Organic Molecules
by: Majumdar, Atreyee, et al.
Published: (2024) -
Insights into Symmetry and Substitution Patterns Governing Singlet-Triplet Energy Gap in the Chemical Space of Azaphenalenes
by: Majumdar, Atreyee, et al.
Published: (2025) -
Chemical Space-Informed Machine Learning Models for Rapid Predictions of X-ray Photoelectron Spectra of Organic Molecules
by: Tripathy, Susmita, et al.
Published: (2024) -
Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT
by: Majumdar, Atreyee, et al.
Published: (2025) -
Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed Representations
by: Das, Surajit, et al.
Published: (2025)