Electron transfer with TD-Split, a linear response time-dependent method

[1]  D. Neuhauser,et al.  A time-dependent semiempirical approach to determining excited states. , 2010, The Journal of chemical physics.

[2]  T. Van Voorhis,et al.  The influence of initial conditions on charge transfer dynamics. , 2009, Physical chemistry chemical physics : PCCP.

[3]  C. Isborn,et al.  Singlet-Triplet Transitions in Real-Time Time-Dependent Hartree-Fock/Density Functional Theory. , 2009, Journal of chemical theory and computation.

[4]  Yoshiharu Sato,et al.  Penta(organo)[60]fullerenes as acceptors for organic photovoltaic cells , 2009 .

[5]  Walter R. Duncan,et al.  Photoinduced electron dynamics at the chromophore-semiconductor interface: A time-domain ab initio perspective , 2009 .

[6]  R. Baer,et al.  Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory. , 2009, Journal of the American Chemical Society.

[7]  Alexander L. Ayzner,et al.  Self-assembling fullerenes for improved bulk-heterojunction photovoltaic devices. , 2008, Journal of the American Chemical Society.

[8]  C. Isborn,et al.  Modeling the doubly excited state with time-dependent Hartree-Fock and density functional theories. , 2008, The Journal of chemical physics.

[9]  E. Bittner,et al.  Calculations of the exciton coupling elements between the DNA bases using the transition density cube method. , 2007, The Journal of chemical physics.

[10]  R. Baer,et al.  Theoretical studies of molecular scale near-field electron dynamics. , 2006, The Journal of chemical physics.

[11]  Roi Baer,et al.  Efficient linear-response method circumventing the exchange-correlation kernel: theory for molecular conductance under finite bias. , 2005, The Journal of chemical physics.

[12]  R. Baer,et al.  Real-time linear response for time-dependent density-functional theory. , 2004, The Journal of chemical physics.

[13]  R. Baer,et al.  Molecular recognition and conductance in crown ethers. , 2003, Journal of the American Chemical Society.

[14]  R. Baer.  Non-adiabatic couplings by time-dependent density functional theory , 2002 .

[15]  S. Mukamel,et al.  Krylov-space algorithms for time-dependent Hartree-Fock and density functional computations , 2000 .

[16]  V. Mandelshtam,et al.  Spectral Analysis of Time Correlation Function for a Dissipative Dynamical System Using Filter Diagonalization: Application to Calculation of Unimolecular Decay Rates , 1997 .

[17]  Daniel Neuhauser,et al.  Extraction, through filter‐diagonalization, of general quantum eigenvalues or classical normal mode frequencies from a small number of residues or a short‐time segment of a signal. I. Theory and application to a quantum‐dynamics model , 1995 .

[18]  M. Grätzel,et al.  A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films , 1991, Nature.

[19]  James J. P. Stewart,et al.  MOPAC: A semiempirical molecular orbital program , 1990, J. Comput. Aided Mol. Des..

[20]  Walter Thiel,et al.  Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .

[21]  Walter Thiel,et al.  A semiempirical model for the two-center repulsion integrals in the NDDO approximation , 1977 .