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Chemical Physics Letters, ISSN 0009-2614, 11/2019, p. 137012
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
The Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 9, p. 94106
The accuracy of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray emission spectra simulated based upon Kohn-Sham density functional theory... 
ABSORPTION-SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | SHELL MOLECULES | VALENCE-RYDBERG B3LYP | STATIC-EXCHANGE CALCULATIONS | MONOSUBSTITUTED BENZENES | DIAGRAMMATIC CONSTRUCTION SCHEME | ELECTRONIC-STRUCTURE | EXCITED-STATES | POLARIZATION PROPAGATOR
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 03/2018, Volume 696, pp. 119 - 124
The non-resonant X-ray emission spectroscopy of fullerenes and carbon nanotubes is studied with density functional theory in conjunction with short-range... 
Fullerenes | Carbon nanotubes | Density functional theory | X-ray emission spectroscopy | NEXAFS | TRANSITION-METAL-COMPLEXES | RAMAN-SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULES | NMR | ELECTRON-SPECTROSCOPY | FLUORESCENCE | ABSORPTION | SPECTRA | SCATTERING
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 07/2019, Volume 726, pp. 62 - 68
The algebraic diagrammatic construction (ADC) scheme for the polarization propagator provides a series of methods for the calculation of electronically excited... 
CONFIGURATION-INTERACTION | APPROXIMATION | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SHELL MOLECULES | INFRARED-SPECTROSCOPY | DENSITY-FUNCTIONAL THEORY | CHARGE-TRANSFER | RAY-ABSORPTION SPECTRA | Green technology
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 10/2015, Volume 638, pp. 191 - 195
The structures and infrared spectra of pure carbon dioxide clusters, (CO ) ( = 2–5), together with mixed clusters containing both carbon dioxide and... 
WATER CLUSTERS | ENERGY STRUCTURES | MOLECULAR TAILORING APPROACH | BINARY-MIXTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GLOBAL GEOMETRY OPTIMIZATION | SIMULATION | GENETIC ALGORITHM | Methane | Analysis
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 07/2019, Volume 21, Issue 26, pp. 13950 - 13958
The structural arrangement of small carboxylic acid molecules in the liquid phase remains a controversial topic. Some studies indicate a dominance of the... 
FORMIC-ACID | MOLECULAR RECOGNITION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NEUTRON-DIFFRACTION | GAS-PHASE | DYNAMICS | CHEMISTRY, PHYSICAL | CYCLIC-DIMER | INFRARED-SPECTROSCOPY | DENSITY-FUNCTIONAL THEORY | SPECTRA | HYDROGEN-BONDS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2016, Volume 120, Issue 41, pp. 8085 - 8092
Infrared (IR) spectra of complexes between NaCl and methanol have been recorded for the first time. These complexes were formed in liquid helium nanodroplets... 
Journal Article
Molecular Physics, ISSN 0026-8976, 06/2018, Volume 116, Issue 11, pp. 1452 - 1459
Journal Article
Organometallics, ISSN 0276-7333, 03/2018, Volume 37, Issue 6, pp. 855 - 868
The photochemistry of Ru­(H)2(CO)­(PPh3)3 (1) has been reinvestigated employing laser and conventional light sources in conjunction with NMR spectroscopy and... 
Journal Article
Chemical Physics, ISSN 0301-0104, 08/2018, Volume 512, pp. 44 - 52
A combined experimental and theoretical study of the infrared (IR) spectra of 2-naphthaldehyde and 9-fluorenone in their ground and first excited singlet and... 
TRIPLET-STATES | ELECTRON-TRANSFER | ULTRAFAST DYNAMICS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HARMONIC VIBRATIONAL FREQUENCIES | IR SPECTROSCOPY | FORCE-FIELDS | SPECTRA | VISIBLE-PUMP | ACCEPTOR | Density functionals | Analysis
Journal Article
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