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The Journal of Chemical Physics, ISSN 0021-9606, 03/2018, Volume 148, Issue 10, p. 102304
We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi’s... 
SYSTEM | MOLECULAR-DYNAMICS | SOLAR-CELLS | ORGANIC-DYES | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | ENERGY-TRANSFER | CHARGE-TRANSFER | PROTON-TRANSFER | QUANTUM COHERENCE | Charge simulation | Comparative studies | Mathematical models | Charge transfer | Methods | Switches
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 7, p. 074103
The generalized quantum master equation (GQME) provides a powerful framework for simulating electronically nonadiabatic molecular dynamics. Within this... 
RATES | SOLAR-CELLS | PHASE-SPACE | APPROXIMATION | REDFIELD THEORY | ORGANIC-DYES | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VIBRATIONAL-ENERGY RELAXATION | CHEMISTRY, PHYSICAL | SEPARATION | CHARGE-TRANSFER | Kernels | Computer simulation | Mathematical analysis | Production methods | Molecular dynamics | Mapping | Linearization
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2019, Volume 150, Issue 3, p. 034101
We present a modified approach for simulating electronically nonadiabatic dynamics based on the Nakajima-Zwanzig generalized quantum master equation (GQME).... 
SYSTEM | TRANSITION | MOLECULAR-DYNAMICS | DESIGN | SOLAR-CELLS | REDFIELD THEORY | ORGANIC-DYES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RELAXATION PROPERTIES | SEPARATION | CHARGE-TRANSFER | Kernels | Approximation | Computer simulation | Mathematical analysis | Dynamics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2018, Volume 14, Issue 12, pp. 6287 - 6294
Range-separated hybrid (RSH) functionals have been shown to overcome the tendency of traditional density functional theory to underestimate the fundamental... 
IONIZATION ENERGIES | DENSITY | SOLAR-CELLS | MATERIALS DESIGN | GENERALIZED-GRADIENT-APPROXIMATION | ORBITAL ENERGIES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHARGE-TRANSFER STATES | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | BAND-GAPS | Thin films | Organic semiconductors | Density functional theory | Continuum modeling | Optimization
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1520-6106, 10/2019, Volume 123, Issue 42, pp. 8970 - 8975
Spectral peaks of the special pair (P) and adjacent pigments in the bacterial reaction center (BRC) are investigated computationally. We employ a novel... 
ELECTRON-TRANSFER | SPECTROSCOPIC PROPERTIES | COMPLEXES | DYNAMICS | CHEMISTRY, PHYSICAL | RHODOBACTER-SPHAEROIDES | ENERGY-TRANSFER | RHODOPSEUDOMONAS-VIRIDIS | PHOTOSYNTHETIC REACTION-CENTER | EXCITED-STATES
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 07/2018, Volume 9, Issue 13, pp. 3567 - 3572
The photophysical properties of a series of heteroatom substituted indoles are explored to identify chemical means to control their emissive activity. In... 
PHOSPHORUS | TRIPLET-STATE | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INTENSITY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | PHOTOPHYSICAL PROPERTIES | PHOSPHORESCENCE | AROMATICITY | CONJUGATED POLYMERS | FLUORESCENCE | PI-CONJUGATION | CHEMISTRY
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 08/2019, Volume 15, Issue 8, pp. 4305 - 4311
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2017, Volume 148, Issue 10
We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi’s... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
CHEMICAL SCIENCE, ISSN 2041-6520, 09/2019, Volume 10, Issue 35, pp. 8143 - 8153
Bacteriochlorophyll a (Bchl a) and chlorophyll a (Chl a) play important roles as light absorbers in photosynthetic antennae and participate in the initial... 
CONFIGURATION-INTERACTION CALCULATIONS | CHLOROPHYLL-A | LIGHT-HARVESTING ANTENNA | VIBRATIONAL-RELAXATION | EXCITONIC-STRUCTURE | STEREOELECTRONIC PROPERTIES | MAGNETIC CIRCULAR-DICHROISM | CHEMISTRY, MULTIDISCIPLINARY | LOWER EXCITED SINGLET | BACTERIOCHLOROPHYLL-A | FEMTOSECOND SPECTROSCOPY
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 05/2018, Volume 122, Issue 21, pp. 11288 - 11299
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2016, Volume 12, Issue 8, pp. 3431 - 3435
Kohn–Sham (KS) density functional theory (DFT) describes well the atomistic structure of molecular junctions and their coupling to the semi-infinite metallic... 
DENSITY | ENERGY | EFFECTIVE CORE POTENTIALS | GREENS-FUNCTION | GAP | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TUNNEL-JUNCTION | ELECTRON-TRANSPORT | Coupling (molecular) | Exchange | Electrodes | Density functional theory | Conductance | Coupling | Transmittance | Density
Journal Article
Chemical Science, ISSN 2041-6520, 01/2019, Volume 10, Issue 35, pp. 8143 - 8153
Bacteriochlorophyll a (Bchl a) and chlorophyll a (Chl a) play important roles as light absorbers in photosynthetic antennae and participate in the initial... 
Chlorophyll | Rate constants | Spectra | Chromophores | Time dependence | Energy gap | Spectrum analysis | Pigments | Density functional theory | Dipole moments | Internal conversion | Vibrational states | Photosynthesis
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 07/2013, Volume 88, Issue 4
Active control of heat flow is challenging. We demonstrate that molecular spin valves offer a unique opportunity for achieving this goal. Our first-principles... 
Electrodes | Degrees of freedom | Magnetization | Condensed matter | Mathematical analysis | Spin valves | Transport | Active control
Journal Article
by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article