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JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 12/2012, Volume 116, Issue 49, pp. 25653 - 25663
A series of organic sensitizers with the direct electron injection mechanism and a high molar extinction coefficient comprising double donors, a pi-spacer, and... 
MOLECULAR-ORBITAL METHODS | DONOR | PERFORMANCE | MATERIALS SCIENCE, MULTIDISCIPLINARY | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | NANOSCIENCE & NANOTECHNOLOGY | TIO2 FILMS | VALENCE BASIS-SETS | WAVE-FUNCTION | STRUCTURAL MODIFICATION | EFFICIENT
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 08/2006, Volume 110, Issue 31, pp. 15624 - 15632
While density functional theory (DFT) has been proven to be extremely useful for the prediction of thermodynamic and spectroscopic properties of molecules, to... 
STATISTICAL AVERAGE | ADIABATIC APPROXIMATION | EXCITATION-ENERGIES | OPTICAL-SPECTRA | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | POTENTIAL-ENERGY CURVES | ELECTRONIC-ABSORPTION-SPECTRUM | FREE-BASE PORPHIN | RESPONSE THEORY | EXCITED-STATES | Chlorophyll | Usage | Analysis | Atomic properties | Density functionals | Chemical properties | Charge transfer | Porphyrins
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, pp. 1501 - 1509
We present a single-determinant approach to three challenging topics in the chemistry of excited states: double excitations, charge-transfer states, and... 
WAVE-FUNCTION | TRANSFER EXCITED-STATES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | COMPLEX UNSATURATED MOLECULES | DENSITY-FUNCTIONAL THEORY | CONICAL INTERSECTIONS | LYING SINGLET-STATES | 2ND-ORDER PERTURBATION-THEORY | KOHN-SHAM ORBITALS
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2019, Volume 123, Issue 9, pp. 1766 - 1784
Bacteriorhodopsin (BR) and halorhodopsin (HR) are well-known light-driven ion-pumping rhodopsins. BR transfers a proton from the intracellular medium to the... 
CIRCULAR-DICHROISM SPECTRA | COLOR-TUNING MECHANISM | WAVE-FUNCTION | ELECTRON-TRANSFER | CRYSTAL-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | BLUE CONE PIGMENTS | RHODOPSEUDOMONAS-VIRIDIS | PHOTOSYNTHETIC REACTION-CENTER | EXCITED-STATES
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2016, Volume 120, Issue 9, pp. 1545 - 1553
Low-lying pi* resonance states of DNA and RNA bases have been investigated by the recently developed projected complex absorbing potential... 
HELICAL STRUCTURE | WAVE-FUNCTION | CONFIGURATION-INTERACTION | COMPLEX ABSORBING POTENTIALS | SHAPE RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | GENERAL FORMALISM | CHEMISTRY, PHYSICAL | TEMPORARY ANION STATES | ELECTRON PROPAGATOR THEORY | RADIATION-DAMAGE
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2013, Volume 9, Issue 5, pp. 2368 - 2379
The structures of low-lying singlet excited states of nine π-conjugated heteroaromatic compounds have been investigated by the symmetry-adapted... 
PARA-BENZOQUINONE | CONFIGURATION-INTERACTION CALCULATIONS | WAVE-FUNCTION | ANALYTICAL ENERGY GRADIENT | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | P-BENZOQUINONE | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | ELECTRONIC STATES | AQUEOUS-SOLUTION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2011, Volume 134, Issue 21, pp. 214116 - 214116-19
A state-specific partially internally contracted multireference coupled cluster approach is presented for general complete active spaces with arbitrary number... 
SINGLE-REFERENCE FORMALISM | CONFIGURATION-INTERACTION CALCULATIONS | REDUCED DENSITY-MATRICES | N-ELECTRON SYSTEMS | QUANTUM-CHEMISTRY | IRREDUCIBLE BRILLOUIN CONDITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | POTENTIAL-ENERGY CURVES | SIZE-EXTENSIVE MODIFICATION | EXCITED-STATES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2004, Volume 120, Issue 4, pp. 1715 - 1738
The single-reference ab initio methods for high accuracy calculations of potential energy surfaces (PESs) of excited electronic states, termed the completely... 
LINEAR-RESPONSE | EXCITATION-ENERGIES | GROUND-STATE | POTENTIAL-ENERGY SURFACES | CCSDT MODEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | BASIS-SETS | FULL CONFIGURATION-INTERACTION | FREE-BASE PORPHIN | OPEN-SHELL
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 12/2018, Volume 9, Issue 24, pp. 6927 - 6933
Ultrafast XUV chemistry is offering new opportunities to decipher the complex dynamics taking place in highly excited molecular states and thus better... 
STATES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | RELAXATION | NANOSCIENCE & NANOTECHNOLOGY | WAVE-FUNCTION | SAC | HYPOXANTHINE | DNA | EXPANSION | DYNAMICS | Engineering Sciences | Chemical Sciences | Physics
Journal Article
Chemical Physics, ISSN 0301-0104, 02/2019, Volume 518, pp. 15 - 24
Polymethine dyes have been utilized in various applications, including optical functional materials. The maximum absorption wavelength ( ) of polymethine dyes... 
Polymethine dye | formula omitted | Topological descriptor | Cyanine dye | TD-DFT | GENERALIZED-GRADIENT-APPROXIMATION | ORGANIC-DYES | lambda(max) | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | EXCITED-STATES | WAVE-FUNCTION | SQUARAINE DYES | ELECTRONIC-TRANSITION | CROCONATE DYES
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2017, Volume 38, Issue 14, pp. 1084 - 1092
The performances, in the description of excited state potential energy surfaces, of several density functional approximations representative of the currently... 
functional performance | excited state proton transfer | excited state polarity | TD‐DFT | TD-DFT | GENERALIZED-GRADIENT-APPROXIMATION | AB-INITIO | SYMMETRY-ADAPTED-CLUSTER | DISSOCIATION BEHAVIOR | HARTREE-FOCK | CHEMISTRY, MULTIDISCIPLINARY | WAVE-FUNCTION | EXCITATION-ENERGIES | SELF-INTERACTION ERROR | DENSITY-FUNCTIONAL THEORY | ADJUSTABLE-PARAMETERS
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2015, Volume 119, Issue 32, pp. 18641 - 18649
The ionization energies and photoelectron spectra of van der Waals (vdW) helium nano clusters (Hen) were studied in this work. Clusters with different numbers... 
NANODROPLETS | LIQUID-HELIUM | MATERIALS SCIENCE, MULTIDISCIPLINARY | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ELECTRONICALLY EXCITED-STATES | PHOTOIONIZATION | WAVE-FUNCTION | SPECTROSCOPY | EXPANSION | PURE | IONIZATION
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 08/2014, Volume 141, Issue 7
In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for... 
RESPONSE FUNCTIONS | MOLECULAR SYSTEMS | CONFIGURATION-INTERACTION | CONNECTED TRIPLE EXCITATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | BASIS-SETS | HETEROJUNCTION SOLAR-CELLS | OPEN-SHELL | EXCITED-STATES | PHOTOELECTRON-SPECTROSCOPY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2013, Volume 9, Issue 1, pp. 497 - 508
Fluorescent proteins (FPs), featuring the same chromophore but different chromophore-protein interactions, display remarkable spectral variations even when the... 
MOLECULAR-DYNAMICS | WAVE-FUNCTION | VARIANTS | STRUCTURAL BASIS | COLOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | CRYSTAL-STRUCTURES | BASIS-SETS | 2ND-ORDER PERTURBATION-THEORY | EXCITED-STATES
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 12/2012, Volume 116, Issue 48, pp. 11957 - 11964
Attenuated total reflection far-ultraviolet (ATR-FUV) spectra containing Rydberg states of n-alkanes (CmH2m+2; m varies in the range 5-9) and branched alkanes... 
CONFIGURATION-INTERACTION METHOD | WAVE-FUNCTION | EXCITATION | EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | SAC CI THEORIES | SPECTRA | EXCHANGE | RYDBERG STATES | EXCITED-STATES | Orbitals | Mathematical analysis | Branched | Electronics | Alkanes | Molecular orbitals | Spectra | Carbon
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 09/2014, Volume 10, Issue 9, pp. 3969 - 3979
In this work, we investigated the properties of the triplet excited states of heterocyclic compounds including their geometries, electronic properties, and... 
DENSITY FUNCTIONALS | BASIS SETS | WAVE-FUNCTION | EXCITATION-ENERGIES | MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | GAS-PHASE | P-BENZOQUINONE | CHEMISTRY, PHYSICAL | SPECTRA | ELECTRONIC STATES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2012, Volume 137, Issue 20, p. 204107
Journal Article
JOURNAL OF ORGANIC CHEMISTRY, ISSN 0022-3263, 07/2015, Volume 80, Issue 14, pp. 7172 - 7183
Fused pi-conjugated imidazolium chlorides having hydrogen (1-Cl), octyloxy (2-Cl), N,N-dibutylamino (3-Cl), trifluoromethyl (4-Cl), and cyano (5-Cl) groups... 
WAVE-FUNCTION | BENZOBIS(IMIDAZOLIUM) SALTS | ANISOTROPIC DIELECTRICS | BUILDING-BLOCKS | LIQUID-CRYSTALS | SYMMETRY-ADAPTED-CLUSTER | DIRECT C-5 ARYLATION | REGIOSELECTIVE SYNTHESIS | CHEMISTRY, ORGANIC | SAC CI THEORIES | EXCITED-STATES | Benzimidazoles | Research | Chemical properties | Chemical synthesis | Imidazole | Optical properties
Journal Article
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