Charge transfer excited state energies by perturbative delta self consistent field method

The formulation of a self-consistent constricted variational density functional theory for the description of excited states

(2011) John Cullen et al.   CHEMICAL PHYSICS

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

(2011) Ke Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching

(2011) Reinhard J. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

(2011) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex

(2011) Takuya Minami et al.   Journal of Physical Chemistry Letters

Improving the compatibility of fullerene acceptors with fluorene-containing donor-polymers in organic photovoltaic devices

(2010) Jan-Carlos Kuhlmann et al.   CHEMICAL COMMUNICATIONS

Covalent and Noncovalent Phthalocyanine−Carbon Nanostructure Systems: Synthesis, Photoinduced Electron Transfer, and Application to Molecular Photovoltaics

(2010) Giovanni Bottari et al.   CHEMICAL REVIEWS

Processable Multipurpose Conjugated Polymer for Electrochromic and Photovoltaic Applications

(2010) Derya Baran et al.   CHEMISTRY OF MATERIALS

Statistical exchange and the total energy of a crystal

(2010) John C. Slater et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Optical excitation energies, Stokes shift, and spin-splitting of C24H72Si14

(2010) Rajendra R. Zope et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60Molecular Triad

(2009) Tunna Baruah et al.   Journal of Chemical Theory and Computation

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

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

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

(2008) Adrian W. Lange et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

(2008) Adrian W. Lange et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A fullerene silirane derivative to improve the open circuit voltage in a polymer-fullerene solar cell: a theoretical study

(2008) Pasquale Morvillo et al.   Physica Status Solidi-Rapid Research Letters

Δself-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

(2008) Jeppe Gavnholt et al.   PHYSICAL REVIEW B