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Nature Communications, ISSN 2041-1723, 2014, Volume 5, Issue 1, p. 4769
Organic light-emitting diodes (OLEDs) are among the most promising organic semiconductor devices. The recently reported external quantum efficiencies (EQEs) of... 
THIN-FILMS | DIPOLE ORIENTATION | POLYATOMIC-MOLECULES | EXTERNAL QUANTUM EFFICIENCY | APPROXIMATION | MULTIDISCIPLINARY SCIENCES | DEVICES | EMISSION | EMITTERS | SPECTROSCOPIC ELLIPSOMETRY | ELECTROLUMINESCENCE
Journal Article
Applied Physics Letters, ISSN 0003-6951, 05/2000, Volume 76, Issue 20, pp. 2877 - 2879
We perform density-functional calculations to search for hydrogen adsorption sites and predict maximum storage capacity in single-walled carbon nanotubes. We... 
ENERGY | PHYSICS, APPLIED | POLYATOMIC-MOLECULES | ADSORPTION
Journal Article
Applied Optics, ISSN 1559-128X, 07/2018, Volume 57, Issue 20, p. 5694
The contribution of higher vibrational levels to the rotational spectrum of linear polyatomic molecules with a center of symmetry (CO2 and C2H2) is assessed.... 
Polyatomic molecules | Raman spectra | Rotational spectra | Carbon dioxide | Microwave plasmas
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2005, Volume 122, Issue 22, p. 224116
We have developed an algorithm based upon pseudospectral (PS) ab initio electronic structure methods for evaluating nuclear magnetic shielding constants using... 
POLYATOMIC-MOLECULES | CHEMICAL-SHIFT CALCULATIONS | HARTREE-FOCK EQUATIONS | COUPLED-CLUSTER CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2017, Volume 147, Issue 9, p. 94106
The quasi-variational quantum chemical protocol and code GENIUSH [E. Mátyus et al., J. Chem. Phys. 130, 134112 (2009) and C. Fábri et al., J. Chem. Phys. 134,... 
Potential energy | Polyatomic molecules | Organic chemistry | Quantum chemistry | Computation
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2007, Volume 126, Issue 8, pp. 084509 - 084509-13
The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky [ Acta Physicochim.... 
POLARIZABLE CONTINUUM MODEL | POLYATOMIC-MOLECULES | TEMPERATURES | VIBRONIC STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | PRINCIPLE | TRANSITIONS | SOLVATION | ELECTRONIC-ABSORPTION-SPECTRA
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 04/2005, Volume 122, Issue 15
A simple model is presented in which the instantaneous dipole moment of the exchange hole is used to generate a dispersion interaction between nonoverlapping... 
DISPERSION COEFFICIENTS | POLYATOMIC-MOLECULES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL THEORY | DER-WAALS INTERACTIONS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2005, Volume 122, Issue 10, p. 104102
We have developed algorithms based on pseudospectral (PS) ab initio electronic structure methods for solving the first- and second-order Hartree-Fock/Kohn-Sham... 
POLYATOMIC-MOLECULES | DERIVATIVES | HARTREE-FOCK EQUATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HYPERPOLARIZABILITIES
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 02/2014, Volume 140, Issue 5
The fourth-age quantum chemical code GENIUSH is used for the variational determination of rotational-vibrational energy levels corresponding to reduced- and... 
ROTATION | ENERGY | POLYATOMIC-MOLECULES | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2012, Volume 2, Issue 1, pp. 1 - 42
Natural bond orbital (NBO) methods encompass a suite of algorithms that enable fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density... 
STERIC ANALYSIS | ENERGY DECOMPOSITION ANALYSIS | RESONANCE THEORY | ELECTRONIC-STRUCTURES | BARRIER HYDROGEN-BONDS | CHEMICAL-BOND | POLYATOMIC-MOLECULES | POPULATION ANALYSIS | LOCALIZED MOLECULAR-ORBITALS | ROTATION BARRIERS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 03/2009, Volume 21, Issue 10, pp. 104206 - 104206 (12)
We present a rigorous derivation of a real space full-potential multiple-scattering theory (FP-MST), valid both for continuum and bound states, that is free... 
PHYSICS, CONDENSED MATTER | POLYATOMIC-MOLECULES
Journal Article
Nature Physics, ISSN 1745-2473, 08/2011, Volume 7, Issue 8, pp. 612 - 615
Chemical reactions are manifestations of the dynamics of molecular valence electrons and their couplings to atomic motions. Emerging methods in attosecond... 
MULTIELECTRON DYNAMICS | HIGH-HARMONIC INTERFEROMETRY | POLYATOMIC-MOLECULES | SPECTROSCOPY | PHYSICS, MULTIDISCIPLINARY | PHOTOELECTRON ANGULAR-DISTRIBUTIONS | MICROSCOPY | Atomic physics | Chemical reactions | Dynamics | Imaging | X-rays | Electronics | Photodissociation | Carbon | Dynamical systems
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 05/2011, Volume 115, Issue 17, pp. 8845 - 8850
We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphyne, a novel carbon allotrope consisting of sp-sp(2)... 
ION BATTERIES | NEGATIVE-ELECTRODE | POLYATOMIC-MOLECULES | ELECTRODE MATERIALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | SILICON NANOWIRES | GRAPHENE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GRAPHITE | DENSITY | 1ST-PRINCIPLES | DIFFUSION
Journal Article
Journal of Organic Chemistry, ISSN 0022-3263, 01/2019, Volume 84, Issue 2, pp. 687 - 697
Molecular engineering strategies designed to red-shift cyanine dye absorptions and emissions further into the near-infrared (NIR) spectral region are explored.... 
RADIATIONLESS TRANSITIONS | DESIGN | POLYATOMIC-MOLECULES | CHEMISTRY, ORGANIC | EFFICIENCY | FLUORESCENT MATERIALS | EXCITED-STATES
Journal Article
Journal of molecular structure, ISSN 0022-2860, 1967
Journal
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 06/2008, Volume 128, Issue 22
The authors extend their recent method for the computation of vibrationally resolved optical spectra of large molecules, including both the Duschinsky rotation... 
VIBRATIONAL STRUCTURE | POLYATOMIC-MOLECULES | DENSITY-FUNCTIONAL METHODS | VIBRONIC STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | MAGNETIC-PROPERTIES | TRANSITIONS | FRANCK-CONDON FACTORS | ELECTRONIC-ABSORPTION-SPECTRA | AQUEOUS-SOLUTION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2009, Volume 5, Issue 3, pp. 540 - 554
A general and effective time-independent approach to compute vibrationally resolved electronic spectra from first principles has been integrated into the... 
Spectroscopy and Excited States | SF6 | POLYATOMIC-MOLECULES | ELECTRONIC-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PHOTOSYSTEM-II | CHEMISTRY, PHYSICAL | PHOTODETACHMENT | MODEL | COMPUTATIONS | FRANCK-CONDON PRINCIPLE | ENERGIES | FREE-RADICALS
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2017, Volume 121, Issue 25, pp. 13448 - 13456
Quantitative understanding of the photophysical processes is essential for developing novel thermally activated delayed fluorescence (TADF) materials. Taking... 
POLYATOMIC-MOLECULES | MECHANISM | MATERIALS SCIENCE, MULTIDISCIPLINARY | COMPLEXES | PROGRAM PACKAGE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | RELIABLE PREDICTION | EMITTERS | LIGHT-EMITTING-DIODES | DYNAMICS | DENSITY-FUNCTIONAL THEORY | SPECTRA
Journal Article
NEW JOURNAL OF PHYSICS, ISSN 1367-2630, 09/2019, Volume 21, Issue 9, p. 93049
We propose a new scalable platform for quantum computing (QC)-an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide... 
ultracold molecules | PHYSICS, MULTIDISCIPLINARY | INFORMATION | TIME | polyatomic molecules | COLD | quantum information | ATOM
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 37, pp. 20988 - 20998
The shapes of molecular orbitals (MOs) in polyatomic molecules are often difficult for meaningful chemical interpretations. We report protocols to quantify... 
Polyatomic molecules | Organic chemistry | Chemical bonds | Molecular orbitals | Electron density | Space density | Covalent bonds
Journal Article
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