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The Journal of Chemical Physics, ISSN 0021-9606, 06/2019, Volume 150, Issue 21, p. 214103
We present an energy-dependent explicitly correlated (F12) formalism for the nondiagonal renormalized second-order (NR2) Green’s function method of... 
Ionization potentials | Iterative methods
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2016, Volume 144, Issue 14, p. 144101
In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and... 
Clusters | Ionization potentials | Green's functions
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, p. 2373
This work proposes, justifies, and reports tests of the chemically relevant left Fukui function of Li, C, and F on a range of density functional... 
Functionals | Ionization potentials
Journal Article
Applied Physics Letters, ISSN 0003-6951, 07/2018, Volume 113, Issue 5, p. 53501
In this study, an Ag-Cu alloy was chosen as the electrode in conductive bridging random access memory (CBRAM), with results indicating a significant decrease... 
STORAGE | PHYSICS, APPLIED | COPPER | IONIZATION-POTENTIALS | SILVER
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2017, Volume 147, Issue 12
We present an explicitly correlated formalism for the second-order single-particleGreen’s function method (GF2-F12) that does not assume the popular diagonal... 
Organic chemistry | Correlation | Dependence | Ionization potentials | Formalism
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2019, Volume 150, Issue 21, p. 214112
Quasiparticle energies of the atoms H–Ne have been computed in the GW approximation in the presence of strong magnetic fields with field strengths varying from... 
Field strength | Ionization potentials | White dwarf stars | Magnetic fields | Dependence
Journal Article
ChemPhysChem, ISSN 1439-4235, 08/2019, Volume 20, Issue 16, pp. 2013 - 2013
The front cover artwork is provided by the groups of Prof. Alexander I. Boldyrev (Utah State University, USA) and Prof. Zhong‐Ming Sun (Nankai University,... 
Ionization | Crown ethers
Journal Article
Journal of Photochemistry & Photobiology, A: Chemistry, ISSN 1010-6030, 06/2016, Volume 324, pp. 184 - 191
The first ionization potential of ClSO OSO Cl, was determined by photoelectron spectroscopy at 12.25 eV. The photoelectron spectrum was interpreted, with the... 
Ionization potentials | Synchrotron | Coincidence techniques | Radicals | Photochemistry
Journal Article
JOURNAL OF LUMINESCENCE, ISSN 0022-2313, 10/2019, Volume 214, p. 116536
In the construction of a vacuum referred binding energy (VRBE) diagram with the lanthanide 4f(q) ground states, always a compound independent variation with... 
PR3 | IONIZATION-POTENTIALS | IONIC-RADII | CONFIGURATION | PARAMETERS | SPECTRUM | LEVEL | OPTICS
Journal Article
Faraday Discussions, ISSN 1359-6640, 7/2019, Volume 217, pp. 514 - 532
Despite their small size, C 2 species pose big challenges to electronic structure methods, owing to extensive electronic degeneracies and multi-configurational... 
Ionization potentials | Electron states | Space travel | Electronic structure | Wave functions
Journal Article
Physical Review C, ISSN 2469-9985, 07/2016, Volume 94, Issue 1
Background: The observation of neutrinoless double-beta transitions would indicate physics beyond the standard model as the lepton number conservation is... 
PHYSICS, NUCLEAR | IONIZATION-POTENTIALS | CARBON CLUSTERS | MASS-SPECTROMETRY | GRAPHS | TABLES
Journal Article
Organic and Biomolecular Chemistry, ISSN 1477-0520, 10/2011, Volume 9, Issue 20, pp. 7168 - 7175
The nucleophilicity N index (J. Org. Chem. 2008, 73, 4615), the inverse of the electrophilicity, 1/omega, and the recently proposed inverse of the... 
QUANTITATIVE CHARACTERIZATION | DIELS-ALDER REACTIONS | IONIZATION-POTENTIALS | CHEMISTRY, ORGANIC | FUKUI FUNCTION INDEXES | CHEMICAL-REACTIVITY | PHILICITY CONCEPT | SOFT ACIDS | NON-NEGATIVITY | DENSITY-FUNCTIONAL THEORY | BASES HSAB
Journal Article
Chemistry of Materials, ISSN 0897-4756, 09/2016, Volume 28, Issue 18, pp. 6672 - 6681
Partial least-squares discriminant analysis (PLS-DA) and support vector machine (SVM) techniques were applied to develop a crystal structure predictor for... 
IONIZATION-POTENTIALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | ELECTRONEGATIVITY | CHEMISTRY | CHEMISTRY, PHYSICAL | CLASSIFICATION | SCALE | SAMPLES | GASOLINE | PREDICTION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2014, Volume 10, Issue 10, pp. 4432 - 4441
In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of... 
LOCAL-DENSITY | EIGENVALUES | CORRECT ASYMPTOTIC-BEHAVIOR | EXCHANGE-CORRELATION POTENTIALS | IONIZATION-POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | ACETONE | CHEMISTRY, PHYSICAL | ELECTRONIC-SPECTRUM | EXCITED-STATES | RANGE
Journal Article
OPTICS LETTERS, ISSN 0146-9592, 08/2019, Volume 44, Issue 15, pp. 3693 - 3696
We report on detailed calculations of high-order harmonic generation (HHG) spectra from Li, Li+, and He using the Lewenstein model. Our model well describes... 
IONIZATION | FIELD | OPTICS | Harmonic generations | Ionization potentials | Computer simulation | Lithium ions | Lasers
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 07/2019, Volume 126, Issue 1
We investigated an open ionization cell based on the Geiger-Müller counter principle in a gas mixture at atmospheric pressure and demonstrated that the... 
Semiconductor materials | Dependence | Ionization potentials | Graphical representations | Geiger counters | Photoelectric emission | Gas mixtures
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2012, Volume 8, Issue 12, pp. 4989 - 5007
A new hybrid density functional, APF, is introduced, which avoids the spurious long-range attractive or repulsive interactions that are found in most density... 
PERTURBATION-THEORY | GROUND-STATE | CONFIGURATION-INTERACTION | IONIZATION-POTENTIALS | GENERALIZED-GRADIENT-APPROXIMATION | POTENTIAL-ENERGY SURFACE | CONSISTENT BASIS-SETS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | DER-WAALS INTERACTIONS
Journal Article
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