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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
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2015, Volume 119, Issue 21, pp. 5446 - 5464
We report the implementation, and evaluation, Of a perturbative, density-based correction :scheme for vertical excitation energies calculated in the framework... 
MECHANICS QM/MM METHODS | QUANTUM-CHEMISTRY | TRANSFER EXCITED-STATES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | ABSORPTION-SPECTRA | MODEL | DENSITY-FUNCTIONAL THEORY | REACTION FIELD TREATMENT | CHARGE | ELECTRON CORRELATION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2014, Volume 141, Issue 6, p. 064113
The implementation of an efficient program of the algebraic diagrammatic construction method for the polarisation propagator in third-order perturbation theory... 
RESPONSE FUNCTIONS | STATE REPRESENTATION APPROACH | EXCITATION-ENERGIES | ELECTRONIC EXCITATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DIFFERENTIAL-OVERLAP TECHNIQUE | FULL CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL THEORY | COUPLED-CLUSTER APPROACH | INTERMEDIATE NEGLECT | EXCITED-STATES
Journal Article
The Plant Journal, ISSN 0960-7412, 10/2011, Volume 68, Issue 1, pp. 129 - 136
Summary The vacuolar membrane is involved in solute uptake into and release from the vacuole, which is the largest plant organelle. In addition to inorganic... 
glucose/sucrose transport | symport | SUC4 | vacuole | TMT1/TMT2 | antiport | MECHANISM | SUGAR-TRANSPORT | IDENTIFICATION | PHYSIOLOGICAL CHARACTERIZATION | BEET | PLANT SCIENCES | MONOSACCHARIDE TRANSPORTER | MESOPHYLL PROTOPLASTS | ARABIDOPSIS | TONOPLAST | ACCUMULATION | Protons | Arabidopsis - physiology | Protoplasts | Recombinant Fusion Proteins | Arabidopsis Proteins - metabolism | Biological Transport | Membrane Transport Proteins - genetics | Antiporters - genetics | Mesophyll Cells - physiology | Sucrose - metabolism | Membrane Transport Proteins - metabolism | Cell Membrane - metabolism | Mesophyll Cells - metabolism | Plant Proteins - metabolism | Monosaccharide Transport Proteins - metabolism | Monosaccharide Transport Proteins - genetics | Arabidopsis Proteins - genetics | Antiporters - metabolism | Symporters - metabolism | Arabidopsis - metabolism | Arabidopsis - genetics | Plant Proteins - genetics | Plant Leaves - genetics | Plant Leaves - metabolism | Gene Expression Regulation, Plant - physiology | Symporters - genetics | Glucose - metabolism | Vacuoles - metabolism | Mutagenesis, Insertional | Ion Transport - physiology | Plant Leaves - physiology | Arabidopsis thaliana | Metabolites | Analysis | Physiological aspects | Glucose | Dextrose | Fructose | Membrane proteins | Plant biology | Membranes | Flowers & plants | Sucrose
Journal Article
Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 11/2014, Volume 90, Issue 5
Exciton sizes and electron-hole binding energies, which are central properties of excited states in extended systems and crucial to the design of modern... 
CHARGE-TRANSFER CHARACTER | EXTENDED PI-SYSTEMS | CONJUGATED POLYMERS | ELECTRONIC EXCITATION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BINDING-ENERGY | OPTICS | 2-DIMENSIONAL GRAPHENE NANORIBBONS | 1ST PRINCIPLES | GAUSSIAN-BASIS SETS | POLARIZATION PROPAGATOR
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2014, Volume 10, Issue 10, pp. 4583 - 4598
X-ray absorption spectroscopy (XAS) is a powerful tool that provides information about the electronic structure of molecules via excitation of electrons from... 
COUPLED-CLUSTER SINGLES | HYDROCARBON RADICAL CATIONS | FINE-STRUCTURE SPECTROSCOPY | HIGH-RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | THIN-FILM TRANSISTORS | MANY-BODY THEORY | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | ELECTRONIC-STRUCTURE CALCULATIONS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 07/2013, Volume 52, Issue 29, pp. 7583 - 7585
An old problem solved: Monte Carlo simulations using the diatomic‐in‐molecule method derived from accurate ground‐ and excited‐state relativistic calculations... 
relativistic effects | melting | Monte Carlo simulations | mercury | ELEMENTS | CLUSTERS | CHEMISTRY | TRANSITIONS | CHEMISTRY, MULTIDISCIPLINARY | EXCITED-STATES | MOLECULES | DIATOMICS | Environmental aspects | Monte Carlo method | Analysis | Monte Carlo methods | Melting | Computer simulation | Mathematical analysis | Relativity | Excitation | Mercury (metal) | Relativistic effects
Journal Article