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Articles by Per Aake
Universal Framework for Multiconfigurational DFT
Journal of Chemical Theory and Computation Cite this: J. Chem. Theory Comput. 2025, XXXX, XXX Click to copy citationCitation copied! . This publication is licensed under CC-BY 4.0 . You are free to share (copy and redistribute) this article in any medium or format and to adapt (remix, transform, and build upon) the material for any purpose, even commercially within the parameters below: Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator.
Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2)
1. Introduction Click to copy section linkSection link copied! The efficient generation of accurate molecular potential energy surfaces (PESs) is a perpetual challenge for theoretical chemistry. It is particularly difficult to reliably determine excited state PESs, which typically exhibit intersecting adiabatic surfaces.
Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra
Introduction Click to copy section linkSection link copied! Time-resolved spectroscopy is a critical tool for understanding the ultrafast dynamics of matter. (1,2) As the ability to perform increasingly complicated experiments is rapidly progressing, there is an ever greater need for theory and computation to disentangle the rich information content within the recorded spectra.
Advancing Our Understanding of the Excited States of the Tantalum Anion
Special Issue Published as part of The Journal of Physical Chemistry A special issue “Rodney J. Bartlett Festschrift”. Introduction Click to copy section linkSection link copied! Under typical chemical conditions, tantalum (Ta) primarily forms cations rather than anions. As a transition metal, tantalum, like most transition metals, tends to lose electrons to achieve stable electron configurations rather than gaining them to form anions.
Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory
Introduction Click to copy section linkSection link copied! Upon photoexcitation to an excited electronic state, molecular systems normally undergo relaxation through one or more conical intersections.
Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2
RETURN TO ARTICLES ASAPPREVQuantum Electronic S...Quantum Electronic StructureNEXT Patrik Zielinski Institute for Theoretical Chemistry, University of Stuttgart, Paffenwaldring 55, Stuttgart D-70569, Germany , Joshua A. Black Institute for Theoretical Chemistry, University of Stuttgart, Paffenwaldring 55, Stuttgart D-70569, Germany , and * Cite this: J. Chem. Theory Comput. 2023, XXXX, XXX .
Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum Chemistry
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2023, XXXX, XXX RETURN TO ARTICLES ASAPPREVQuantum Electronic S...Quantum Electronic StructureNEXT Brad Ganoe Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States and * Cite this: J. Chem. Theory Comput. 2023, XXXX, XXX .
Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. A 2023, XXXX, XXX RETURN TO ARTICLES ASAPPREVA: New Tools and Met...A: New Tools and Methods in Experiment and TheoryNEXT Gabriel L. S.
Description of Solvatochromism of Peak Broadening in Absorption Spectra in Solution Using the Reference Interaction Site Model Self-Consistent Fields Spatial Electron Density Distribution
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. B 2023, 127, 47 RETURN TO ISSUEPREVB: Liquids; Chemical...B: Liquids; Chemical and Dynamical Processes in SolutionNEXT Naoki Negishi Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902, Japan and * Cite this: J. Phys. Chem.
Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde
Abstract ortho-Nitrobenzaldehyde (oNBA) is a well-known photoactivated acid and a prototypical photolabile nitro-aromatic compound. Despite extensive investigations, the ultrafast relaxation dynamics of oNBA is still not properly understood, especially concerning the role of the triplet states.
A Regularized Second-Order Correlation Method from Green’s Function Theory
We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green’s function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle Green’s function by introducing the Goldstone self-energy.
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