Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption Spectra
Fuente:
arXiv
Saved in:
| Main Authors: | Datar, Avdhoot, Gudivada, Saisrinivas, Matthews, Devin A. |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Theoretical Investigation of The X-Ray Stark Effect in Small Molecules
by: Datar, Avdhoot, et al.
Published: (2022)
by: Datar, Avdhoot, et al.
Published: (2022)
Robust Tensor Hypercontraction of the Particle-Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory
by: Datar, Avdhoot, et al.
Published: (2023)
by: Datar, Avdhoot, et al.
Published: (2023)
Overview of Topics in Electrocatalysis for Sustainability: Reactions, Electrocatalysts, Degradation, and Mitigation
by: Purohit, Varada, et al.
Published: (2025)
by: Purohit, Varada, et al.
Published: (2025)
Core-Excited States and X-Ray Absorption Spectra From Multireference Algebraic Diagrammatic Construction Theory
by: Mazin, Ilia M., et al.
Published: (2023)
by: Mazin, Ilia M., et al.
Published: (2023)
Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer
by: Liang, Qiujiang, et al.
Published: (2024)
by: Liang, Qiujiang, et al.
Published: (2024)
Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH
by: Prinsen, E. H., et al.
Published: (2025)
by: Prinsen, E. H., et al.
Published: (2025)
Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
by: Delgado, Alexis A. A., et al.
Published: (2024)
by: Delgado, Alexis A. A., et al.
Published: (2024)
Quantifying the Role of Higher-Lying Excited States in Organic Emitters via Multistate Ab Initio Kinetic Modeling
by: He, Yue, et al.
Published: (2025)
by: He, Yue, et al.
Published: (2025)
Impact and Interplay of Quantum Coherence and Dissipative Dynamics for Isotope Effects in Excited-State Intramolecular Proton Transfer
by: Dé, Brieuc Le, et al.
Published: (2025)
by: Dé, Brieuc Le, et al.
Published: (2025)
Excited-State Intramolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone: A Non-adiabatic Dynamics Study
by: Nardi, Alessandro Nicola, et al.
Published: (2026)
by: Nardi, Alessandro Nicola, et al.
Published: (2026)
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
by: Hait, Diptarka, et al.
Published: (2024)
by: Hait, Diptarka, et al.
Published: (2024)
Occupancy Extrapolation: Reaching Many Excited Electronic States from Ground State Calculations
by: Fan, Yichen, et al.
Published: (2026)
by: Fan, Yichen, et al.
Published: (2026)
EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
by: Boguslawski, Katharina, et al.
Published: (2026)
by: Boguslawski, Katharina, et al.
Published: (2026)
Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
by: Hait, Diptarka, et al.
Published: (2025)
by: Hait, Diptarka, et al.
Published: (2025)
On-the-Fly Ab Initio Hagedorn Wavepacket Dynamics: Single Vibronic Level Fluorescence Spectra of Difluorocarbene
by: Zhang, Zhan Tong, et al.
Published: (2024)
by: Zhang, Zhan Tong, et al.
Published: (2024)
Accelerating the Convergence of Higher-Order Coupled Cluster Methods II: Coupled Cluster $Λ$ Equations and Dynamic Damping
by: Matthews, Devin A.
Published: (2020)
by: Matthews, Devin A.
Published: (2020)
Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple Excitations
by: Matthews, Devin A.
Published: (2020)
by: Matthews, Devin A.
Published: (2020)
A Critical Analysis of Least-Squares Tensor Hypercontraction Applied to MP3
by: Matthews, Devin A.
Published: (2020)
by: Matthews, Devin A.
Published: (2020)
EOM-CC Methods with Approximate Triple Excitations for NEXAFS and XPS
by: Matthews, Devin A.
Published: (2020)
by: Matthews, Devin A.
Published: (2020)
Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
by: Abraham, Ethan, et al.
Published: (2025)
by: Abraham, Ethan, et al.
Published: (2025)
Improved Grid Optimization and Fitting in Least Squares Tensor Hypercontraction
by: Matthews, Devin A.
Published: (2019)
by: Matthews, Devin A.
Published: (2019)
Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
by: Barrett, Rhyan, et al.
Published: (2025)
by: Barrett, Rhyan, et al.
Published: (2025)
On Boltzmann Averaging in Ab Initio Thermodynamics
by: Heenen, Hendrik H., et al.
Published: (2025)
by: Heenen, Hendrik H., et al.
Published: (2025)
Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics
by: Tao, Zhen, et al.
Published: (2024)
by: Tao, Zhen, et al.
Published: (2024)
Efficient Calculation of Absorption Spectra of Platinum Complexes Used as Luminescent Probes for Cancer Detection
by: Nguyen, Lena T. T., et al.
Published: (2026)
by: Nguyen, Lena T. T., et al.
Published: (2026)
Advancements in the Design and Development of Organic Fluorophores for the Excited State Intramolecular Proton Transfer Phenomenon
by: Gargi Mishra, et al.
Published: (2025)
by: Gargi Mishra, et al.
Published: (2025)
Fractional Charges, Linear Conditions and Chemical Potentials for Excited States in $ΔSCF$ Theory
by: Yang, Weitao, et al.
Published: (2024)
by: Yang, Weitao, et al.
Published: (2024)
Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks
by: Širůček, Jakub, et al.
Published: (2025)
by: Širůček, Jakub, et al.
Published: (2025)
ExROPPP: Fast, Accurate and Spin-Pure Calculation of the Electronically Excited States of Organic Hydrocarbon Radicals
by: Green, James D., et al.
Published: (2023)
by: Green, James D., et al.
Published: (2023)
PySEQM 2.0: Accelerated Semiempirical Excited State Calculations on Graphical Processing Units
by: Athavale, Vishikh, et al.
Published: (2025)
by: Athavale, Vishikh, et al.
Published: (2025)
\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O$_3$: Construction of Four State Diabatic Hamiltonian
by: Guchait, Avik, et al.
Published: (2026)
by: Guchait, Avik, et al.
Published: (2026)
Transition moments for STEOM-CCSD with core triples
by: Simons, Megan, et al.
Published: (2023)
by: Simons, Megan, et al.
Published: (2023)
Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
by: Simons, Megan, et al.
Published: (2022)
by: Simons, Megan, et al.
Published: (2022)
Transition-Potential Coupled Cluster II: Optimization of the Core Orbital Occupation Number
by: Simons, Megan, et al.
Published: (2022)
by: Simons, Megan, et al.
Published: (2022)
Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitations
by: Zhao, Tingting, et al.
Published: (2024)
by: Zhao, Tingting, et al.
Published: (2024)
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
by: Folkestad, Sarai Dery, et al.
Published: (2024)
by: Folkestad, Sarai Dery, et al.
Published: (2024)
Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
by: Bian, Xuezhi, et al.
Published: (2023)
by: Bian, Xuezhi, et al.
Published: (2023)
Ab Initio Melting Properties of Water and Ice from Machine Learning Potentials
by: Li, Yifan, et al.
Published: (2025)
by: Li, Yifan, et al.
Published: (2025)
Ab Initio Conformational Analysis of $α$/$β$-D-Xylopyranose at Pyrolysis Conditions
by: Ballotta, Bernardo, et al.
Published: (2024)
by: Ballotta, Bernardo, et al.
Published: (2024)
Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
by: Schmerwitz, Yorick Leonard Adrian, et al.
Published: (2024)
by: Schmerwitz, Yorick Leonard Adrian, et al.
Published: (2024)
Similar Items
-
Theoretical Investigation of The X-Ray Stark Effect in Small Molecules
by: Datar, Avdhoot, et al.
Published: (2022) -
Robust Tensor Hypercontraction of the Particle-Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory
by: Datar, Avdhoot, et al.
Published: (2023) -
Overview of Topics in Electrocatalysis for Sustainability: Reactions, Electrocatalysts, Degradation, and Mitigation
by: Purohit, Varada, et al.
Published: (2025) -
Core-Excited States and X-Ray Absorption Spectra From Multireference Algebraic Diagrammatic Construction Theory
by: Mazin, Ilia M., et al.
Published: (2023) -
Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer
by: Liang, Qiujiang, et al.
Published: (2024)