About: Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

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description	article (en) wetenschappelijk artikel (nl) article scientifique publié en 2010 (fr) наукова стаття, опублікована у квітні 2010 (uk) im April 2010 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q58680694-7362EE65-F911-408E-BD56-D0C8A56CC862
publication date	2010-04-01 00:00:00Z (xsd:dateTime)
rdfs:label	Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy (en) Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy (nl)
skos:prefLabel	Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy (en) Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy (nl)
name	Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy (en) Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy (nl)
author	wds:Q58680694-10BF3046-0C7F-4143-8D77-CB916D60C05E
author	Johannes Neugebauer
title	wds:Q58680694-018F14C9-AC12-4868-A092-036871926120
title	Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy (en)
page(s)	wds:Q58680694-ACF30A28-6797-4901-8908-565AC217542C
page(s)	1-87
instance of	wds:Q58680694-CC469F9E-9E15-4A86-9501-BF28A34FB7A0
instance of	scholarly article
main subject	wds:Q58680694-3CE645D1-90F1-47A7-9C16-C7D19AD6D27B wds:Q58680694-FB5E764E-5C6A-4417-BBE1-AE0DD7CE768E
main subject	density functional theory spectroscopy
published in	wds:Q58680694-37A3F0DF-4CB4-4758-93CE-E13121DC22FE
published in	Physics Reports
issue	wds:Q58680694-BCD0B344-AE51-4FF6-9A30-627544CFC3B2
volume	wds:Q58680694-858F7E7A-4474-4197-AD9B-64EADA5C4874
issue	1-3
volume	489
DOI	wds:Q58680694-67416FAA-C9AF-414E-BB7F-FD8A1C15E505
DOI	http://dx.doi.org/10.1016/J.PHYSREP.2009.12.001
DOI	10.1016/J.PHYSREP.2009.12.001
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q58680694
is cites work of	Modelling charge transfer reactions with the frozen density embedding formalism. Construction of CASCI-type wave functions for very large active spaces. Subsystem real-time time dependent density functional theory. FDE-vdW: A van der Waals inclusive subsystem density-functional theory. Real-time quantum chemistry Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties. Solvatochromic shifts from coupled-cluster theory embedded in density functional theory State-selective optimization of local excited electronic states in extended systems The resonance Raman spectra of spheroidene revisited with a first-principles approach M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. Generation of potential energy surfaces in high dimensions and their haptic exploration Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation using uncoupled frozen-density embedding. Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients. Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding. Frozen density embedding with hybrid functionals. Subsystem density-functional theory Fragment-based time-dependent density functional theory. On the subsystem formulation of linear-response time-dependent DFT. Density matrix embedding in an antisymmetrized geminal power bath. Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model. Calculation of electronic excitations using wave-function in wave-function frozen-density embedding On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies. Embedding potentials for excited states of embedded species. Revealing electronic open quantum systems with subsystem TDDFT. Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical Describing long-range charge-separation processes with subsystem density-functional theory. Orthogonality of embedded wave functions for different states in frozen-density embedding theory. Computational Spectroscopy Tools for Molecular Structure Analysis Computational Tools for Structure, Spectroscopy and Thermochemistry Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate). A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a. A quantum-mechanical perspective on linear response theory within polarizable embedding.
is cites work of	wds:Q48061374-37C2D134-C431-4AD9-BAC8-2D8116B4AE33 wds:Q51466654-6783FBF3-B2E1-479C-8C00-0746089388E1 wds:Q57905306-AB542AD8-EB0D-4CB0-8965-2D38A38316C4 wds:Q47742501-E08CA26D-BD8D-4FE6-8A83-7D12ED926F87 wds:Q51182023-C659E087-A7B5-42FA-AE50-1E4B11C3385E wds:Q53530990-CDD6FBC1-118F-4419-82AF-EEE71CC0055B wds:Q43774178-4D80E2DC-BD49-4E62-89BA-6D0DD64CE823 wds:Q46893829-6AC4AD10-152A-4096-9293-52E97AEA8605 wds:Q51364826-25904B42-27AE-4806-954E-4C5A6779BB41 wds:Q53132871-8E0DFD1F-18F3-4600-B8B3-21C3EBF260AB wds:Q58738207-D43782BF-C3C8-4BED-822D-5EEB05129BF7 wds:Q58738212-35F1292A-B517-4B2F-9A0A-A204E11F86F5 wds:Q41875332-D60E9222-DC05-4BEB-A5A1-7942DED53695 wds:Q39974976-13E9FBD7-570A-46E5-8508-EFFB7917D7E2 wds:Q44466775-507B6BCF-2CE5-45CD-B535-51AF0BF11BB3 wds:Q53857725-2EB5AB96-9902-4B2D-830F-B01D729AC4D1 wds:Q43924353-F84BDE22-360B-44FE-9825-F03A1AD74521 wds:Q51205617-F7FD534B-568B-4286-B7D1-24388941B4D3 wds:Q50782503-5B1B9FA8-DD29-4ABC-9EC7-C60D56F2A607 wds:Q47595501-A1C4E96F-AE70-41B6-AF7A-4C1ADAC74A3E wds:Q57534238-C58EC8C7-7457-4314-A9B1-13711D426EA4 wds:Q57905322-7CCAAFFA-7E90-47C7-BEB2-0C77F39253F2 wds:Q58680601-1D451DDB-290B-4A36-B063-C182797454FD wds:Q57099811-AF7B5108-468A-40A5-BE60-763CC2FBF393 wds:Q47975541-6044DC34-3984-448F-9178-B7629462E334 wds:Q51557065-EFAD3026-8817-4340-A60C-440B1C6ED555 wds:Q51642741-45F22B0D-34B6-4964-8583-0486E0FE46AE wds:Q51062408-358C4819-B4CE-44A5-B7B8-A1B49337762A wds:Q48694584-B6F467A4-B3D2-4E7B-A450-D68455E626EC

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