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Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2012, Volume 8, Issue 8, pp. 2777 - 2789
A procedure for a detailed analysis of excited states in systems of interacting chromophores is proposed. By considering the one-electron transition density... 
ATOMS LI | EXCITATION | ELECTRONIC-TRANSITIONS | CIS WAVE-FUNCTIONS | DNA | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXCITED-STATE DYNAMICS | LARGE MOLECULES | GAUSSIAN-BASIS SETS | IDENTITY APPROXIMATION
Journal Article
Chemical Communications, ISSN 1359-7345, 2018, Volume 54, Issue 99, pp. 13961 - 13964
We report here a new approach to achieve thermochromic luminescence through thermally induced ligand-field transformations. A one-dimensional chain... 
PHOTOLUMINESCENCE | TEMPERATURE | CLUSTERS | ELECTRONIC-TRANSITIONS | PYRIDINE | COMPLEXES | COORDINATION POLYMERS | EMISSION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 02/2019, Volume 123, Issue 5, pp. 1110 - 1128
We describe a new method for simulating nonadiabatic dynamics using stochastic trajectories. The method, which we call quantum trajectory surface hopping... 
WAVE-PACKET DYNAMICS | CHEMISTRY, PHYSICAL | MOLECULAR-DYNAMICS | SIMULATION | ELECTRONIC-TRANSITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
ChemPhysChem, ISSN 1439-4235, 01/2020, Volume 21, Issue 1, pp. 51 - 58
Rare‐earth (RE) doped zinc oxides (ZnO) are regarded as promising materials for application in versatile color‐tuned devices. However, the understanding of... 
first-principles calculations | luminescent mechanism | RE-doped ZnO | 4 f-related electronic transitions | electronic structure | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | RELAXATION | 4 f-related electronic transitions | BULK | PHOSPHORS | PERSISTENT LUMINESCENCE | DYNAMICS | EMISSION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2007, Volume 126, Issue 13, pp. 134114 - 134114-11
In this paper the authors address the problem of internal consistency in trajectory surface hopping methods, i.e., the requirement that the fraction of... 
QUANTUM MOLECULAR-DYNAMICS | CLASSICAL DYNAMICS | DECAY | INTERSECTION | ELECTRONIC-TRANSITIONS | BORN-OPPENHEIMER TRAJECTORIES | POTENTIAL-ENERGY SURFACES | SEMICLASSICAL SIMULATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RELAXATION | COLLISIONS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2013, Volume 139, Issue 12, p. 124102
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension... 
QUANTUM DYNAMICS | MECHANICS | ENERGY | ELECTRONIC-TRANSITIONS | TRAJECTORIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REPRESENTATION | CHEMICAL-DYNAMICS | SCATTERING
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2018, Volume 140, Issue 44, pp. 15080 - 15088
Linear silanes are efficient molecular wires due to strong σ-conjugation in the transoid conformation; however, the structure–function relationship for the... 
LINEAR-CHAINS | CONJUGATION | ELECTRONIC-TRANSITIONS | SILICON | JUNCTIONS | CHARGE-TRANSPORT | OLIGOSILANES | TRISILANE | SUPPRESSION | CONFORMATIONAL DEPENDENCE | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2018, Volume 14, Issue 2, pp. 710 - 725
Benchmarking is an every-day task in computational chemistry, yet making meaningful comparisons between different methods is nontrivial. Benchmark studies... 
CHARGE-TRANSFER CHARACTER | WAVE-FUNCTIONS | EXCITATION-ENERGIES | ELECTRONIC-TRANSITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | ABSORPTION-SPECTRA | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | POLARIZATION PROPAGATOR | TD-DFT
Journal Article
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 12/2015, Volume 151, pp. 916 - 925
Contour surfaces of the frontier molecular orbitals of 6-bromo-2azidobenzothiazole. [Display omitted] •The UV spectra of azidobenzothiazoles are accurately... 
σ and π electronic transitions | Electronic absorption spectra | TD/DFT-treatment | Azidobenzothiazoles | BENZOTHIAZOLE | ISOMERIZATION | RUTHENIUM | SALTS | BENZOXAZOLE | DENSITY | SPECTROSCOPY | DERIVATIVES | sigma and pi electronic transitions | INSIGHTS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2005, Volume 122, Issue 9, p. 094102
We present an analysis of the equilibrium limits of the two most widely used approaches for simulating the dynamics of molecular systems that combine both... 
MOLECULAR-DYNAMICS | CLUSTERS | ELECTRONIC-TRANSITIONS | SCHRODINGER-EQUATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NONADIABATIC DYNAMICS | MODEL | PROTON-TRANSFER | COLLISIONS | SURFACES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 02/2011, Volume 13, Issue 8, pp. 3231 - 3236
The non-relativistic quantum dynamics of nuclei and electrons is solved within the framework of quantum hydrodynamics using the adiabatic representation of the... 
WAVE-PACKET DYNAMICS | CHEMISTRY, PHYSICAL | ELECTRONIC-TRANSITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2017, Volume 13, Issue 8, pp. 3676 - 3683
We report the development of programs for on-the-fly surface-hopping dynamics simulations in the gas and condensed phases on the potential energy surfaces... 
PERTURBATION-THEORY | GREEN FLUORESCENT PROTEIN | NONADIABATIC MOLECULAR-DYNAMICS | CHROMOPHORE | ELECTRONIC-TRANSITIONS | ENERGY GRADIENTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | 9H-ADENINE | EXCITED-STATE DYNAMICS | CONICAL INTERSECTIONS | Physics - Chemical Physics
Journal Article