A5039586960- Advanced Chemical Physics Studies
- Photochromic and Fluorescence Chemistry
- Machine Learning in Materials Science
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Spectroscopy and Quantum Chemical Studies
- Photochemistry and Electron Transfer Studies
- Molecular Spectroscopy and Structure
- Fuel Cells and Related Materials
- Computational Drug Discovery Methods
- Molecular Junctions and Nanostructures
- Porphyrin and Phthalocyanine Chemistry
- Electrocatalysts for Energy Conversion
- Organic Chemistry Cycloaddition Reactions
- Protein Structure and Dynamics
- Molecular spectroscopy and chirality
- Atmospheric Ozone and Climate
- Photoreceptor and optogenetics research
- Transition Metal Oxide Nanomaterials
- Crystallography and molecular interactions
- Quantum, superfluid, helium dynamics
- Radical Photochemical Reactions
- Free Radicals and Antioxidants
- Electron Spin Resonance Studies
- History and advancements in chemistry
Technical University of Denmark
2023-2024
University of Copenhagen
2019-2022
Ørsted (Denmark)
2022
We apply a number of atomic decomposition schemes across the standard QM7 data set─a small model set organic molecules at equilibrium geometry─to inspect possible emergence trends among contributions to atomization energies from distinct elements embedded within molecules. Specifically, recent scheme ours based on spatially localized molecular orbitals is compared alternatives that instead partition account which nuclei individual are centered on. find these partitioning expose composition...
We have extended cluster perturbation (CP) theory to comprehend the Lagrangian framework of coupled (CC) and derived CP energy series (LCP) where 2n + 1/2n 2 rules for amplitudes multipliers are used get corrections. also developed variational series, total determined through same orders as in LCP but is obtained by inserting Lagrangian. The energies errors that bilinear multipliers. Test calculations been performed S(D) SD(T) orbital excitation spaces. With exception molecular systems a low...
The convergence of the recently developed cluster perturbation (CP) expansions [Pawlowski et al., J. Chem. Phys. 150, 134108 (2019)] is analyzed with double purpose developing mathematical tools and concepts needed to describe these at general order identify factors that define rate CP series. To this end, energy, amplitude, Lagrangian multiplier equations as a function strength are developed. By determining critical points, defined strengths for which Jacobian becomes singular, intruder...
We have extended cluster perturbation (CP) theory to comprehend the calculation of first order properties (FOPs). determined CP FOP series where FOPs are as a energy derivative and also generalized expectation value external operator over coupled state its biorthonormal multiplier state. For S(D) orbital excitation spaces, we find that for derivative, in general, second errors few percent singles doubles correlation contribution relative targeted (CC) results. SD(T) space, about ten triples...
Abstract Photoswitch triads comprising two dihydroazulene (DHA) units in conjugation with a central trans‐ azobenzene (AZB) unit were prepared stepwise protocols starting from meta ‐ and para ‐disubstituted azobenzenes. The ‐connected triad had significantly altered optical properties lacked the photoactivity of separate photochromes. In contrast, for triad, all three photochromes could be photoisomerized to generate an isomer vinylheptafulvene (VHF) cis‐ unit. Ultrafast spectroscopy...
In this paper, we present an investigation concerning the prospects of using nanoparticles to improve solar energy storage properties three different norbornadiene/quadricyclane derivatives. Computationally, study how influence systems that relate energy, namely, and back reaction barrier. Our approach employs hybrid quantum mechanical/molecular mechanical calculations in which molecular are described density functional theory while mechanics. The interactions between two subsystems...
In this article, a modification of the second-order polarization propagator approximation (SOPPA) method is introduced and illustrated for calculation indirect nuclear spin-spin couplings. The standard SOPPA method, although cheaper in terms computational cost, offers less accurate results than ones obtained with coupled cluster methods. A new named SOPPA+A3-3, was therefore developed by adding third-order matrix that rely on double amplitudes. performance contribution studied using singles...
The simulation of intrinsic contributions to molecular properties holds the potential allow for chemistry be directly inferred from changes electronic structures at atomic level. In present study, we demonstrate how such local can readily derived suitable orbitals yield effective fingerprints various types atoms in organic molecules. contrast, corresponding inferences schemes that instead make use individual this purpose are generally found fail expressing much uniqueness environments. By...
Herein, we present an investigation of the excited state dynamics dihydroazulene photoswitch and its photoinduced reaction to vinylheptafulvene.
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules face essential challenges transferring the quality predictions local electronic structures and their associated properties across chemical compound space. In present work, we make use adversarial validation to elucidate certain intrinsic complications related machine inferences unseen chemistry. On this basis, employ invariant equivariant neural networks both trained either exclusively total...
We describe an efficient implementation of cluster perturbation and Møller-Plesset Lagrangian energy series through the fifth order that targets coupled singles doubles utilizing resolution identity approximation. illustrate computational performance by performing ground state calculations on systems with up to 1200 basis functions using a single node comparison conventional calculations. further show our hybrid message passing interface/open multiprocessing parallel also utilizes graphical...
Abstract Machine-learning models in chemistry—when based on descriptors of atoms embedded within molecules—face essential challenges transferring the quality predictions local electronic structures and their associated properties across chemical compound space. In present work, we make use adversarial validation to elucidate certain intrinsic complications related machine inferences unseen chemistry. On this basis, employ invariant equivariant neural networks—both trained either exclusively...
This paper investigates the electric properties of photochromic dihydroazulene/vinylheptafulvene system as it is physisorbed onto silver and copper nanoparticles. Our focus on how polarizability hyperpolarizability dihydroazulene, s-cis-vinylheptafulvene, s-trans-vinylheptafulvene molecules depend molecular orientation with respect to nanoparticles, molecule-cluster separation, type nanoparticle. The computational approach utilizes a combined quantum mechanical/molecular mechanical method in...
The simulation of intrinsic contributions to molecular properties holds the potential allow for chemistry be directly inferred from changes electronic structures at atomic level. In present study, we demonstrate how such local can readily derived suitable orbitals yield effective fingerprints various types atoms in organic molecules. contrast, corresponding inferences schemes that instead make use individual this purpose are generally found fail expressing much uniqueness environments. By...
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- small model set organic molecules at equilibrium geometry to inspect possible emergence trends among contributions atomization energies from distinct elements embedded within molecules. Specifically, recent scheme ours based on spatially localized molecular orbitals is compared alternatives that instead partition account which nuclei individual are centred on. find these partitioning expose composition...