(Q44989041)

8 December 2017

title

A global investigation of excited state surfaces within time-dependent density-functional response theory (English)

1 reference

8 December 2017

Wanko M

1

1 reference

8 December 2017

Garavelli M

2

1 reference

8 December 2017

Bernardi F

3

1 reference

8 December 2017

Niehaus TA

4

1 reference

8 December 2017

Frauenheim T

5

1 reference

8 December 2017

Elstner M

6

1 reference

8 December 2017

language of work or name

English

0 references

publication date

1 January 2004

1 reference

Journal of Chemical Physics

8 December 2017

published in

1 reference

8 December 2017

volume

120

1 reference

8 December 2017

issue

4

1 reference

8 December 2017

page(s)

1674-1692

1 reference

Time-dependent density functional theory for radicals

8 December 2017

cites work

1 reference

Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization

21 January 2018

1 reference

Combined QM/MM study of the opsin shift in bacteriorhodopsin

21 January 2018

1 reference

Excited-state singlet manifold and oscillatory features of a nonatetraeniminium retinal chromophore model

21 January 2018

1 reference

Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems†

21 January 2018

1 reference

Time-Dependent Optimized Effective Potential

21 January 2018

1 reference

Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals

21 January 2018

1 reference

On the density matrix based approach to time-dependent density functional response theory

21 January 2018

1 reference

Adiabatic time-dependent density functional methods for excited state properties

21 January 2018

1 reference

A Computational Strategy for Organic Photochemistry

21 January 2018

1 reference

Potential-energy surfaces for ultrafast photochemistry Static and dynamic aspects

21 January 2018

1 reference

Molecular "Trigger" for the Radiationless Deactivation of Photoexcited Conjugated Hydrocarbons

21 January 2018

1 reference

The Structure of the Nonadiabatic PhotochemicalTrans→CisIsomerization Channel inAll-TransOctatetraene

21 January 2018

1 reference

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

21 January 2018

1 reference

The C5H6NH2+Protonated Shiff Base: Anab InitioMinimal Model for Retinal Photoisomerization

21 January 2018

1 reference

Force Fields for “Ultrafast” Photochemistry: The S2(1Bu) → S1(2Ag) → S0(1Ag) Reaction Path forall-trans-Hexa-1,3,5-triene

21 January 2018

1 reference

Product Distribution in the Photolysis of s-cis Butadiene: A Dynamics Simulation

21 January 2018

1 reference

Reaction Path of a sub-200 fs Photochemical Electrocyclic Reaction

21 January 2018

1 reference

Photoisomerization Path for a Realistic Retinal Chromophore Model: The Nonatetraeniminium Cation

21 January 2018

1 reference

Can Fulvene S1Decay Be Controlled? A CASSCF Study with MMVB Dynamics

21 January 2018

1 reference

‘Classical wavepacket’ dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene

21 January 2018

1 reference

On the resolution of identity Coulomb energy approximation in density functional theory

21 January 2018

1 reference

Quantum dynamics of the femtosecond photoisomerization of retinal in bacteriorhodopsin

21 January 2018

1 reference

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

21 January 2018

1 reference

Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?

21 January 2018

1 reference

Exchange-correlation potential with correct asymptotic behavior

21 January 2018

1 reference

Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule

21 January 2018

1 reference

On the determination of excitation energies using density functional theory

21 January 2018

1 reference

Creating a regular array of metal-complexing molecules on an insulator surface at room temperature

21 January 2018

1 reference

Excitation energies of benzene from Kohn-Sham theory

21 January 2018

1 reference

On the vibronic structure of the S0↔S1 transitions in azulene

21 January 2018

1 reference

Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene

21 January 2018

1 reference

Photochemistry of Highly Alkylated Dienes: Computational Evidence for a Concerted Formation of Bicyclobutane

21 January 2018

1 reference

The internal conversions of trans- and cis-1,3,5-hexatriene in cyclohexane solution studied with sub-50 fs UV pulses

21 January 2018

1 reference

Initial Excited-State Relaxation of the Isolated 11-cis Protonated Schiff Base of Retinal: Evidence for in-Plane Motion from ab Initio Quantum Chemical Simulation of the Resonance Raman Spectrum

21 January 2018

1 reference

Computer simulation of photoinduced molecular motion and reactivity

21 January 2018

1 reference

Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory

21 January 2018

1 reference

Exact exchange-correlation treatment of dissociated H(2) in density functional theory

21 January 2018

1 reference

Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

21 January 2018

1 reference

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

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.1635798

1 reference

8 December 2017

1 reference