(Q37933188)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21922624%20AND%20SRC:MED&resulttype=core&format=json

12 February 2020

title

Progress and challenges in the calculation of electronic excited states (English)

1 reference

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12 February 2020

1

1 reference

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12 February 2020

Daniel Escudero

series ordinal

2

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21922624%20AND%20SRC:MED&resulttype=core&format=json

12 February 2020

author name string

Luis Serrano-Andrés

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21922624%20AND%20SRC:MED&resulttype=core&format=json

12 February 2020

publication date

16 September 2011

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21922624%20AND%20SRC:MED&resulttype=core&format=json

12 February 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21922624%20AND%20SRC:MED&resulttype=core&format=json

12 February 2020

volume

13

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21922624%20AND%20SRC:MED&resulttype=core&format=json

12 February 2020

issue

1

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21922624%20AND%20SRC:MED&resulttype=core&format=json

12 February 2020

page(s)

28-51

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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

12 February 2020

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On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

21 January 2018

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Dependence of charge-transport parameters on static correlation and self-interaction energy: the case of a 1,4-bis(phenylethynyl)benzene derivative conjugated molecule

21 January 2018

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Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: A Quantum Chemical and Experimental Study.

21 January 2018

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Photoinduced intramolecular charge transfer in 4-(dimethyl)aminobenzonitrile--a theoretical perspective

21 January 2018

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Self-consistent field calculations of excited states using the maximum overlap method (MOM).

21 January 2018

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The photophysics of alloxazine: a quantum chemical investigation in vacuum and solution

21 January 2018

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QM/MM calculation of solvent effects on absorption spectra of guanine.

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Efficient linear algebra routines for symmetric matrices stored in packed form.

21 January 2018

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Rydberg or valence? The long-standing question in the UV absorption spectrum of 1,1'-bicyclohexylidene

21 January 2018

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Excited states of the water molecule: analysis of the valence and Rydberg character.

21 January 2018

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Pi sigma* excited states in molecular photochemistry.

21 January 2018

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Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations.

21 January 2018

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A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]:trans-Bent versus Linear Geometry

21 January 2018

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Reaching the Maximum Multiplicity of the Covalent Chemical Bond

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity

21 January 2018

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Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters

21 January 2018

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Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations

21 January 2018

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Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian

21 January 2018

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Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core Revisited.

21 January 2018

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Family of V(III)-tristhiolato complexes relevant to functional models of vanadium nitrogenase: synthesis and electronic structure investigations by means of high-frequency and -field electron paramagnetic resonance coupled to quantum chemical comput

21 January 2018

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Electronic structure, bonding, spectroscopy and energetics of Fe-dependent nitrile hydratase active-site models

21 January 2018

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Determination of the g-tensors and their orientations for cis,trans-(L-N2S2)Mo(V)OX (X = Cl, SCH2Ph) by single-crystal EPR spectroscopy and molecular orbital calculations

21 January 2018

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Semiempirical study of the electronic and optical properties of the Er(8-hydroxyquinolinate)3 complex.

21 January 2018

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Spectroscopic and computational studies of the azide-adduct of manganese superoxide dismutase: definitive assignment of the ligand responsible for the low-temperature thermochromism.

21 January 2018

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21 January 2018

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Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R = H, CH3) organometallic complexes

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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Annulated dinuclear metal-free and Zn(II) phthalocyanines: photophysical studies and quantum mechanical calculations

21 January 2018

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Electron-rich heteroaromatic conjugated bipyridine based ruthenium sensitizer for efficient dye-sensitized solar cells

21 January 2018

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Can Range-Separated and Hybrid DFT Functionals Predict Low-Lying Excitations? A Tookad Case Study

21 January 2018

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Solvatochromic and ionochromic effects of Iron(II)bis(1,10-phenanthroline)dicyano: a theoretical study.

21 January 2018

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Molecular Orbital Correlation Diagrams, Mobius Systems, and Factors Controlling Ground- and Excited-State Reactions. II

21 January 2018

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Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation

21 January 2018

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Ab initio molecular dynamics of excited-state intramolecular proton transfer around a three-state conical intersection in malonaldehyde

21 January 2018

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Competitive decay at two- and three-state conical intersections in excited-state intramolecular proton transfer

21 January 2018

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Conical Intersections of Three Electronic States Affect the Ground State of Radical Species with Little or No Symmetry: Pyrazolyl

21 January 2018

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Beyond two-state conical intersections. Three-state conical intersections in low symmetry molecules: the allyl radical

21 January 2018

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Three-state conical intersections in cytosine and pyrimidinone bases

21 January 2018

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A time-dependent picture of the ultrafast deactivation of keto-cytosine including three-state conical intersections.

21 January 2018

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New General Tools for Constrained Geometry Optimizations.

21 January 2018

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New Algorithms for Optimizing and Linking Conical Intersection Points.

21 January 2018

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Relationship between photoisomerization path and intersection space in a retinal chromophore model.

21 January 2018

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Structure of the intersection space associated with ZIE photoisomerization of retinal in rhodopsin proteins

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DNA excited-state dynamics: from single bases to the double helix

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Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review

21 January 2018

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Gas-phase spectroscopy of biomolecular building blocks

21 January 2018

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Time-resolved photoionisation of radicals, clusters and biomolecules: relevant model systems

21 January 2018

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Adenine and 2-aminopurine: paradigms of modern theoretical photochemistry

21 January 2018

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A three-state model for the photophysics of guanine

21 January 2018

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Fluorescence of the Purine and Pyrimidine Bases of the Nucleic Acids in Neutral Aqueous Solution at 300°K

21 January 2018

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DNA excited-state dynamics: ultrafast internal conversion and vibrational cooling in a series of nucleosides

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Base stacking controls excited-state dynamics in A.T DNA.

21 January 2018

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Collective behavior of Franck-Condon excited states and energy transfer in DNA double helices.

21 January 2018

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The role of adenine excimers in the photophysics of oligonucleotides.

21 January 2018

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Molecular basis of DNA photodimerization: intrinsic production of cyclobutane cytosine dimers.

21 January 2018

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Theoretical insight into the intrinsic ultrafast formation of cyclobutane pyrimidine dimers in UV-irradiated DNA: thymine versus cytosine

21 January 2018

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Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations.

21 January 2018

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Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case

21 January 2018

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Electronic excitations and spectra in single-stranded DNA.

21 January 2018

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Efficient deactivation of a model base pair via excited-state hydrogen transfer.

21 January 2018

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Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer processes.

21 January 2018

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Solvatochromic shifts of uracil and cytosine using a combined multireference configuration interaction/molecular dynamics approach and the fragment molecular orbital method.

21 January 2018

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Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study

21 January 2018

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Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration.

21 January 2018

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Photophysical pathways of cytosine in aqueous solution

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Solvent effect on conical intersections in excited-state 9H-adenine: radiationless decay mechanism in polar solvent.

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Excited states dynamics of DNA and RNA bases: characterization of a stepwise deactivation pathway in the gas phase.

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Excited-state dynamics of cytosine tautomers

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Ultrafast decay of electronically excited singlet cytosine via a pi,pi* to n(O),pi* state switch

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

A new pathway for the rapid decay of electronically excited adenine

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Primary processes underlying the photostability of isolated DNA bases: adenine

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Triplet-state formation along the ultrafast decay of excited singlet cytosine

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Excited-state dynamics of cytosine reveal multiple intrinsic subpicosecond pathways

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201100200

Photoinduced nonadiabatic dynamics of pyrimidine nucleobases: on-the-fly surface-hopping study with semiempirical methods

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Detailed dynamics of the nonradiative deactivation of adenine: a semiclassical dynamics study

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.201100200

Photoinduced nonadiabatic dynamics of 9H-guanine.

21 January 2018

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Photophysics of the pi,pi* and n,pi* states of thymine: MS-CASPT2 minimum-energy paths and CASSCF on-the-fly dynamics

21 January 2018

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Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations

21 January 2018

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Photodynamics simulations of thymine: relaxation into the first excited singlet state

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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7 January 2021

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1 reference

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7 January 2021

A second-order doubles correction to excitation energies in the random-phase approximation

1 reference

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7 January 2021

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1 reference

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7 January 2021

The second-order approximate coupled cluster singles and doubles model CC2

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7 January 2021

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A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

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7 January 2021

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7 January 2021

Failure of density-functional theory and time-dependent density-functional theory for large extended π systems

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7 January 2021

Substantial errors from time-dependent density functional theory for the calculation of excited states of large pi systems

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7 January 2021

Excitation energies in density functional theory: An evaluation and a diagnostic test

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7 January 2021

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1 reference

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7 January 2021

Assessment of a long-range corrected hybrid functional.

1 reference

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7 January 2021

On nonadiabatic coupling vectors in time-dependent density functional theory

1 reference

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7 January 2021

All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing with the Hartree-Fock exact exchange

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7 January 2021

Effects of protonation and deprotonation on the excitation energies of lumiflavin

1 reference

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7 January 2021

Reduced scaling in electronic structure calculations using Cholesky decompositions

1 reference

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7 January 2021

Unbiased auxiliary basis sets for accurate two-electron integral approximations

1 reference

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7 January 2021

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

1 reference

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7 January 2021

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators

1 reference

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7 January 2021

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1 reference

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7 January 2021

A mean-field spin-orbit method applicable to correlated wavefunctions

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7 January 2021

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

1 reference

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7 January 2021

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7 January 2021

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1 reference

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7 January 2021

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

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7 January 2021

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1 reference

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7 January 2021

CASSCF study of the relation between the Fe charge and the Mössbauer isomer shift

1 reference

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7 January 2021

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

1 reference

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7 January 2021

On the accuracy of density functional theory in transition metal chemistry

1 reference

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7 January 2021

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1 reference

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7 January 2021

The electronic spectroscopy of transition metal di-hydrides H2M(CO)4(M = Fe,Os): a theoretical study based on CASSCF/MS-CASPT2 and TD-DFT

1 reference

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7 January 2021

Predictions of Optical Excitations in Transition-Metal Complexes with Time Dependent-Density Functional Theory: Influence of Basis Sets

1 reference

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7 January 2021

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7 January 2021

Ab InitioPhotoisomerization Dynamics of a Simple Retinal Chromophore Model

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7 January 2021

Conical Intersection Mechanism for Photochemical Ring Opening in Benzospiropyran Compounds

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7 January 2021

The photoelectron spectrum of elusive cyclic-N3 and characterization of the potential energy surface and vibrational states of the ion

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7 January 2021

Seams near seams: the Jahn-Teller effect in the 1E" state of N3+

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7 January 2021

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7 January 2021

Relaxation Paths from a Conical Intersection: The Mechanism of Product Formation in the Cyclohexadiene/Hexatriene Photochemical Interconversion

1 reference

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7 January 2021

Multidimensional Quantum Dynamics

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7 January 2021

Excited states and energy transfer among DNA bases in double helices

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7 January 2021

Unified Model for the Ultrafast Decay of Pyrimidine Nucleobases

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7 January 2021

A three-state model for the photophysics of adenine

1 reference

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7 January 2021

Influence of Secondary Structure on Electronic Energy Relaxation in Adenine Homopolymers

1 reference

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7 January 2021

Femtosecond time- and wavelength-resolved fluorescence and absorption spectroscopic study of the excited states of adenosine and an adenine oligomer

1 reference

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7 January 2021

Excited electronic states of DNA

1 reference

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7 January 2021

Water effect on the excited-state decay paths of singlet excited cytosine

1 reference

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7 January 2021

Energetics of Cytosine Singlet Excited-State Decay Paths-A Difficult Case for CASSCF and CASPT2†

1 reference

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7 January 2021

Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Excited Cytosine

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7 January 2021

Solvent-Dependent Photophysics of 1-Cyclohexyluracil: Ultrafast Branching in the Initial Bright State Leads Nonradiatively to the Electronic Ground State and a Long-Lived1nπ* State

1 reference

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7 January 2021

Singlet-Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces

1 reference

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7 January 2021

DNA nucleobase properties and photoreactivity: Modeling environmental effects

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Computational Photobiology and Beyond

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Identifiers

DOI

10.1002/CPHC.201100200

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21922624%20AND%20SRC:MED&resulttype=core&format=json

12 February 2020

1 reference