☆ 4.7 Article

Interexcited State Photophysics I: Benchmarking Density Functionals for Computing Nonadiabatic Couplings and Internal Conversion Rate Constants

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

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JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao et al.

THEORETICAL CHEMISTRY ACCOUNTS (2008)

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A self-contained and portable density functional theory library for use in ab initio quantum chemistry programs

Pawel Salek et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

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Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane

Felipe Cordova et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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General performance of density functionals

Sergio Filipe Sousa et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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Double-hybrid density functional theory for excited electronic states of molecules

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Review Chemistry, Organic

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

Stefan Grimme et al.

ORGANIC & BIOMOLECULAR CHEMISTRY (2007)

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Isomerization through conical intersections

Benjamin G. Levine et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2007)

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Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

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Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions

Y Zhao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)

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Article Biochemical Research Methods

Absolute measurements of photoluminescence quantum yields of solutions using an integrating sphere

Laurent Porres et al.

JOURNAL OF FLUORESCENCE (2006)

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Review Chemistry, Multidisciplinary

Single-reference ab initio methods for the calculation of excited states of large molecules

A Dreuw et al.

CHEMICAL REVIEWS (2005)

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Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits

JP Perdew et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Novel light-emitting diodes using organic electroluminescent nanocapsules

JS Heo et al.

ADVANCED MATERIALS (2005)

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

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Vibrational energy relaxation of S1 perylene in solution

T Kasajima et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

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Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional

JP Perdew et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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Accurate description of van der Waals complexes by density functional theory including empirical corrections

S Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

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Development of density functionals for thermochemical kinetics

AD Boese et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

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Circular dichroism of carotenoids in bacterial light-harvesting complexes: Experiments and modeling

S Georgakopoulou et al.

BIOPHYSICAL JOURNAL (2004)

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Introductory lecture: Nonadiabatic effects in chemical dynamics

AW Jasper et al.

FARADAY DISCUSSIONS (2004)

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Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids

JM Tao et al.

PHYSICAL REVIEW LETTERS (2003)

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Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation

A Köhn et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

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Electronic absorption spectra of neutral perylene (C20H12), terrylene (C30H16), and quaterrylene (C40H20) and their positive and negative ions:: Ne matrix-isolation spectroscopy and time-dependent density functional theory calculations

TM Halasinski et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2003)

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Are current DFT methods sufficiently reliable for real-world molecular systems?

RJ Meier

FARADAY DISCUSSIONS (2003)

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Adiabatic time-dependent density functional methods for excited state properties

F Furche et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

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A density functional theory analysis of Raman and IR spectra of 2-adamantanone

L Bistricic et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2002)

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Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems

M Baer

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2002)

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Empirical correction to density functional theory for van der Waals interactions

Q Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

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Origin of the stabilization energy of perylene excimer as studied by fluorescence and near-IR transient absorption spectroscopy

R Katoh et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2001)

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Towards extending the applicability of density functional theory to weakly bound systems

X Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

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A new parametrization of exchange-correlation generalized gradient approximation functionals

AD Boese et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

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Electron translation phase factors

DSF Crothers et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2000)

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Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves:: Analysis within the two-level model with illustration for H2 and LiH

ME Casida et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

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Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories

V Chernyak et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

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COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

A Schafer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)

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