المؤلفون: Corzo, Hector, Hillers-Bendtsen, Andreas, Barnes, Ashleigh, Zamani, Abdulrahman, Pawłowski, Filip, Olsen, Jeppe, Jørgensen, Poul, Mikkelsen, Kurt, Bykov, Dmytro

مصطلحات موضوعية: cluster perturbation theory, coupled cluster theory, deoxyribonucleic acid, divide-expand-consolidate coupled cluster framework, excitation energies, tetrahydrocannabinol

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/67j0m9zmTest

المؤلفون: Sayan Maity, Vangelis Daskalakis, Thomas L. C. Jansen, Ulrich Kleinekathöfer

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Ecology, Marine Biology, Cancer, Inorganic Chemistry, Plant Biology, Physical Sciences not elsewhere classified, phaeodactylum tricornutum <, linear absorption spectrum, dimensional electronic spectra, atmospheric oxygen production, unexpected excitation dynamics, excitation transfer within, excitation energies within, molecular mechanics framework, electric field susceptibility, abundant photosynthetic organisms, c excitation energies, c binding proteins, chlorophyll c leads, excitation energy, quantum mechanics, photosynthetic process, electric fields, c molecules, fcp proteins, significantly lower, remarkable adaptation

العلاقة: https://figshare.com/articles/journal_contribution/Electric_Field_Susceptibility_of_Chlorophyll_c_Leads_to_Unexpected_Excitation_Dynamics_in_the_Major_Light-Harvesting_Complex_of_Diatoms/25295800Test

الإتاحة: https://doi.org/10.1021/acs.jpclett.3c03241.s001Test
https://figshare.com/articles/journal_contribution/Electric_Field_Susceptibility_of_Chlorophyll_c_Leads_to_Unexpected_Excitation_Dynamics_in_the_Major_Light-Harvesting_Complex_of_Diatoms/25295800Test

المؤلفون: Jiachen Li, Yu Jin, Jincheng Yu, Weitao Yang, Tianyu Zhu

مصطلحات موضوعية: Biophysics, Medicine, Evolutionary Biology, Infectious Diseases, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, periodic bulk materials, electron removal energies, density functional theory, >- electron system, 2 ev compared, work establishes pprpa, pprpa excitation energies, state dft calculation, hundred canonical active, accurate excitation energies, 4h silicon carbide, weak dft starting, dft ), state properties, space pprpa, ± 0, space orbitals, significantly cheaper, point dependence, point defects, new opportunities, n <, investigating excited

العلاقة: https://figshare.com/articles/journal_contribution/Accurate_Excitation_Energies_of_Point_Defects_from_Fast_Particle_Particle_Random_Phase_Approximation_Calculations/25335650Test

الإتاحة: https://doi.org/10.1021/acs.jpclett.4c00184.s001Test
https://figshare.com/articles/journal_contribution/Accurate_Excitation_Energies_of_Point_Defects_from_Fast_Particle_Particle_Random_Phase_Approximation_Calculations/25335650Test

المؤلفون: Arpan Kundu, Giulia Galli

مصطلحات موضوعية: Biophysics, Medicine, Sociology, Space Science, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, triplet excited states, study also reveals, state spin defects, pronounced splitting leads, doubly degenerate singlet, doubly degenerate single, quantum vibronic effects, quantum vibronic coupling, studying phonon renormalizations, principles molecular dynamics, vertical excitation energies, particle levels within, negatively charged nitrogen, excitation energies, quantum thermostat, substantial renormalizations, principles calculations, vacancy center, pressing need, findings underscore, experimental data, exemplary case, electronic properties

العلاقة: https://figshare.com/articles/journal_contribution/Quantum_Vibronic_Effects_on_the_Excitation_Energies_of_the_Nitrogen-Vacancy_Center_in_Diamond/25015815Test

الإتاحة: https://doi.org/10.1021/acs.jpclett.3c03269.s001Test
https://figshare.com/articles/journal_contribution/Quantum_Vibronic_Effects_on_the_Excitation_Energies_of_the_Nitrogen-Vacancy_Center_in_Diamond/25015815Test

المؤلفون: Xun Wu, Chan Cao, Chen Zhou, Wei Wu

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Evolutionary Biology, Infectious Diseases, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, potential energy surfaces, conical intersection region, based compression approach, diabatic states obtained, atomic excitation energies, vbscf wave function, selected vb structures, multistate treatment recently, effective hamiltonian matrix, test calculations show, electronic state basis, valence bond self, multistate treatment, hamiltonian matrix, electronic states, atomization energies, also show, wrong topology, reaction barriers, present paper, last step, give accuracy

العلاقة: https://figshare.com/articles/journal_contribution/Hybrid_Density_Functional_Valence_Bond_Method_with_Multistate_Treatment/25093346Test

الإتاحة: https://doi.org/10.1021/acs.jctc.3c01170.s001Test
https://figshare.com/articles/journal_contribution/Hybrid_Density_Functional_Valence_Bond_Method_with_Multistate_Treatment/25093346Test

المؤلفون: Tuckova, Lucie, Straka, Michal, Valiev, Rashid R., Sundholm, Dage

المساهمون: Department of Chemistry, INAR Physical Chemistry, Doctoral Programme in Chemistry and Molecular Sciences

مصطلحات موضوعية: ACTIVATED DELAYED FLUORESCENCE, DENSITY-FUNCTIONAL THEORY, AUXILIARY BASIS-SETS, EXCITED-STATES, EXCITATION-ENERGIES, ORGANIC-MOLECULES, HARTREE-FOCK, APPROXIMATION, DIODES, EXCHANGE, 116 Chemical sciences

وصف الملف: application/pdf

العلاقة: The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. It has also been supported by the Academy of Finland through project numbers 314821, 340582 and 340583, by the Magnus Ehrnrooth Foundation, and the Swedish Cultural Foundation in Finland. We acknowledge computational resources from the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533). LT gratefully acknowledges the support of the computer resources and technical support provided by CSC - IT Center for Science, Finland. MS and LT were supported by Czech Science Foundation Grant No. 21-23261S.; Tuckova , L , Straka , M , Valiev , R R & Sundholm , D 2022 , ' On the origin of the inverted singlet-triplet gap of the 5th generation light-emitting molecules ' , Physical Chemistry Chemical Physics , vol. 24 , no. 31 , pp. 18713-18721 . https://doi.org/10.1039/d2cp02364dTest; ORCID: /0000-0002-2367-9277/work/155091751; b9c2d669-264d-41da-a302-fab05eb7f0ae; http://hdl.handle.net/10138/572675Test; 000831282000001

الإتاحة: http://hdl.handle.net/10138/572675Test

المؤلفون: Duccio Di Prima, Peter Reinholdt, Jacob Kongsted

مصطلحات موضوعية: Biophysics, Biochemistry, Neuroscience, Plant Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, vertical excitation energies, primary activation mechanism, polarizable embedding potential, associated oscillator strengths, systems studied, studied proteins, rhodopsins activated, rhodopsin family, membrane bilayer, environment surrounding, different wavelengths, different mutants, color tuning, cis retinal, bovine rhodopsin

العلاقة: https://figshare.com/articles/journal_contribution/Color_Tuning_in_Bovine_Rhodopsin_through_Polarizable_Embedding/25419369Test

الإتاحة: https://doi.org/10.1021/acs.jpcb.3c07891.s002Test

المؤلفون: Reinholdt, Peter, Kjellgren, Erik Rosendahl, Fuglsbjerg, Juliane Holst, Ziems, Karl Michael, Coriani, Sonia, Sauer, Stephan P. A., Kongsted, Jacob

المصدر: Reinholdt , P , Kjellgren , E R , Fuglsbjerg , J H , Ziems , K M , Coriani , S , Sauer , S P A & Kongsted , J 2024 ' Subspace methods for the simulation of molecular response properties on a quantum computer ' arxiv.org . https://doi.org/10.48550/arXiv.2402.12186Test

مصطلحات موضوعية: /dk/atira/pure/core/keywords/TheFacultyOfScience, Faculty of Science, Quantum Computing, linear response theory, excitation energies, polarizability

وصف الملف: application/pdf

الإتاحة: https://doi.org/10.48550/arXiv.2402.12186Test
https://curis.ku.dk/portal/da/publications/subspace-methods-for-the-simulation-of-molecular-response-properties-on-a-quantum-computerTest(37ea070e-f866-4b1e-8388-54528dfd5edc).html
https://curis.ku.dk/ws/files/382855201/arXic_2402.12186_2024_Reinholdt.pdfTest

المؤلفون: Hector H. Corzo, Andreas Erbs Hillers-Bendtsen, Ashleigh Barnes, Abdulrahman Y. Zamani, Filip Pawłowski, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen, Dmytro Bykov

المصدر: Frontiers in Chemistry, Vol 11 (2023)

مصطلحات موضوعية: coupled cluster theory, divide-expand-consolidate coupled cluster framework, cluster perturbation theory, excitation energies, tetrahydrocannabinol, deoxyribonucleic acid, Chemistry, QD1-999

وصف الملف: electronic resource

العلاقة: https://www.frontiersin.org/articles/10.3389/fchem.2023.1256510/fullTest; https://doaj.org/toc/2296-2646Test

الوصول الحر: https://doaj.org/article/14c7a5cf2dce4af3aaf39f19a4851db7Test

المؤلفون: Hector H. Corzo, Andreas Erbs Hillers-Bendtsen, Ashleigh Barnes, Abdulrahman Y. Zamani, Filip Pawłowski, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen, Dmytro Bykov

المصدر: Frontiers in Chemistry, Vol 11 (2023)

مصطلحات موضوعية: coupled cluster theory, divide-expand-consolidate coupled cluster framework, cluster perturbation theory, excitation energies, tetrahydrocannabinol, deoxyribonucleic acid, Chemistry, QD1-999

وصف الملف: electronic resource

العلاقة: https://www.frontiersin.org/articles/10.3389/fchem.2023.1154526/fullTest; https://doaj.org/toc/2296-2646Test

الوصول الحر: https://doaj.org/article/8941507d0e3b4b908ce7a19d850379b8Test