Simulated evolution of fluorophores for light emitting diodes von Shu, Yinan, Levine, Benjamin G

Volltext

CAS without SCF—Why to use CASCI and where to get the orbitals von Levine, Benjamin G., Durden, Andrew S., Esch, Michael P., Liang, Fangchun, Shu, Yinan

Volltext

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence von Zhang, Linyao, Shu, Yinan, Sun, Shaozeng, Truhlar, Donald G.

Volltext

Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states von Shu, Yinan, Hohenstein, Edward G, Levine, Benjamin G

Volltext

Permutationally Restrained Diabatization by Machine Intelligence von Shu, Yinan, Varga, Zoltan, Sampaio de Oliveira-Filho, Antonio Gustavo, Truhlar, Donald G

Volltext

Beyond MD17: the reactive xxMD dataset von Pengmei, Zihan, Liu, Junyu, Shu, Yinan

Volltext

Optimal control of source–load–storage energy in DC microgrid based on the virtual energy storage system von Wang, Chang, Fu, Shouqiang, Zhang, Libin, Jiang, Yu, Shu, Yinan

Volltext

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors von Fales, B. Scott, Shu, Yinan, Levine, Benjamin G., Hohenstein, Edward G.

Volltext

Optimized Control of active loads in DC microgrids with virtual energy storage von Fu, Shouqiang, Wang, Chang, Zhang, Libin, Chen, Xiangyu, Shu, Yinan

Volltext

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen von Shu, Yinan, Kryven, Joanna, Sampaio de Oliveira-Filho, Antonio Gustavo, Zhang, Linyao, Song, Guo-Liang, Li, Shaohong L., Meana-Pañeda, Rubén, Fu, Bina, Bowman, Joel M., Truhlar, Donald G.

Volltext

ANT 2023: A program for adiabatic and nonadiabatic trajectories von Shu, Yinan, Zhang, Linyao, Truhlar, Donald G.

Volltext

Decoherence and Its Role in Electronically Nonadiabatic Dynamics von Shu, Yinan, Truhlar, Donald G.

Volltext

Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation von Shu, Yinan, Truhlar, Donald G.

Volltext

Diabatization by Machine Intelligence von Shu, Yinan, Truhlar, Donald G

Volltext

Diabatic States of Molecules von Shu, Yinan, Varga, Zoltan, Kanchanakungwankul, Siriluk, Zhang, Linyao, Truhlar, Donald G

Volltext

DC24 : A new density coherence functional for multiconfiguration density‐coherence functional theory von Zhang, Dayou, Shu, Yinan, Truhlar, Donald G.

Volltext

Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients von Shu, Yinan, Truhlar, Donald G.

Volltext

Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories von Shu, Yinan, Truhlar, Donald G.

Volltext

Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5 A′ States and Fourteen Coupled 3 A′ States of O + O2 von Shu, Yinan, Akher, Farideh Badichi, Guo, Hua, Truhlar, Donald G.

Volltext

Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory von Shu, Yinan, Truhlar, Donald G

Volltext