X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
characterizing unpaired electrons (25) 25
chemistry, physical (19) 19
physics, atomic, molecular & chemical (19) 19
particle density-matrix (9) 9
ground-state (7) 7
density-functional theory (5) 5
electrons (5) 5
elektron (5) 5
chemistry, multidisciplinary (4) 4
configuration-interaction (4) 4
excited-states (4) 4
molecules (4) 4
natural orbitals (4) 4
quantum chemistry (4) 4
wave-functions (4) 4
2nd-order perturbation-theory (3) 3
bond orders (3) 3
correlation (3) 3
coupled-cluster (3) 3
coupled-cluster theory (3) 3
density (3) 3
hartree-fock (3) 3
index medicus (3) 3
molecular-orbital methods (3) 3
physics - chemical physics (3) 3
planar nickel-complexes (3) 3
radicals (3) 3
separation (3) 3
ab-initio (2) 2
acenes (2) 2
algorithms (2) 2
analysis (2) 2
chemical properties (2) 2
computer-unterstützung (2) 2
condensed matter - strongly correlated electrons (2) 2
configuration-interaction calculations (2) 2
consistent basis-sets (2) 2
density functionals (2) 2
derivatives (2) 2
deviation (2) 2
dimers (2) 2
diradical character (2) 2
diradicals (2) 2
dynamical systems (2) 2
exchange-correlation energy (2) 2
functional theory (2) 2
long bond (2) 2
main-group thermochemistry (2) 2
mathematisches verfahren (2) 2
matrix (2) 2
matrix renormalization-group (2) 2
metabolism (2) 2
molecular-orbitals (2) 2
monomers (2) 2
multiradical character (2) 2
nitriles (2) 2
noncovalent interactions (2) 2
orbitals (2) 2
perturbation-theory (2) 2
physical chemistry (2) 2
polycyclic aromatic hydrocarbons (2) 2
polycyclic aromatic-hydrocarbons (2) 2
quantum-theory (2) 2
química quàntica (2) 2
radical dimers (2) 2
reactivity (2) 2
research (2) 2
scf method (2) 2
singlet (2) 2
state (2) 2
systems (2) 2
wave functions (2) 2
2-dimensional graphene nanoribbons (1) 1
2nd hyperpolarizabilities (1) 1
2nd-order mcscf theory (1) 1
ab-initio calculations (1) 1
acetylene (1) 1
active space concept (1) 1
amino acid sequence (1) 1
anion (1) 1
anions (1) 1
anregungsenergie (1) 1
anthracene (1) 1
aromaticity (1) 1
article (1) 1
asian summer monsoon (1) 1
assaying (1) 1
astronomía (1) 1
atomic properties (1) 1
background field removal (1) 1
bacteria (1) 1
bacterial proteins (1) 1
barriers (1) 1
basis-sets (1) 1
bayesian (1) 1
benzonitrile n-oxides (1) 1
binding (1) 1
biochemistry (1) 1
biochemistry & molecular biology (1) 1
bioenergetics (1) 1
more...
Library Location Library Location
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Chemical Physics, ISSN 0021-9606, 2007, Volume 127, Issue 13, p. 134309
We present a detailed investigation of the acene series using high-level wave function theory. Our ab initio density matrix renormalization group algorithm has... 
TRANSITION | CHARACTERIZING UNPAIRED ELECTRONS | POLYENES | POLYACENE | DIRADICALS | VALENCE-BOND THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ANTHRACENE | EXCITED-STATES | MOLECULES | SINGLET
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 02/2013, Volume 52, Issue 9, pp. 2581 - 2584
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 10/2019, Volume 123, Issue 1, pp. 301 - 312
This work explores possible reaction paths for the inversion of a series of trigonal pyramidal phosphorus trihalides, PF3, PCl3, PBr3, and PI3, and it... 
DENSITY | ELEMENTS | CHARACTERIZING UNPAIRED ELECTRONS | EXCITED SPIN STATES | KINETICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | BARRIERS | EDGE INVERSION | MAIN-GROUP THERMOCHEMISTRY | TRENDS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2018, Volume 122, Issue 49, pp. 9464 - 9473
Aromaticity is a multivariable concept in organic chemistry that plays a central role for understanding the structure, stability, and reactivity of polycyclic... 
CHARACTERIZING UNPAIRED ELECTRONS | ACENES | TRANSPORT-PROPERTIES | GROUND-STATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DELOCALIZATION | CHEMISTRY, PHYSICAL | ELECTRON LOCALIZATION FUNCTION | LINEAR POLYACENES | PI-CONTRIBUTION | PROGRAM | NATURAL ORBITALS
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 11/2019, Volume 15, Issue 11, pp. 6164 - 6178
We present a heterogeneous central processing unit (CPU) + graphical processing unit (GPU) algorithm for the direct variational optimization of the... 
CHARACTERIZING UNPAIRED ELECTRONS | QUANTUM-CHEMISTRY | FUNCTIONAL THEORY | SOLAR-CELLS | GROUND-STATE | CONFIGURATION-INTERACTION | REPRESENTABILITY CONDITIONS | PROCESSING UNITS | SINGLET-TRIPLET GAPS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COUPLED-CLUSTER
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 09/2014, Volume 136, Issue 37, pp. 12958 - 12965
The concept of a double-bonded pancake bonding mechanism is introduced to explain the extremely short pi-pi stacking contacts in dimers of dithiatriazines.... 
CHARACTERIZING UNPAIRED ELECTRONS | VAN | AROMATICITY | C SINGLE BOND | GROUND-STATE | PARTICLE DENSITY-MATRIX | RADICAL DIMERS | LONG BOND | CRYSTAL | DERIVATIVES | CHEMISTRY, MULTIDISCIPLINARY | Cutting | Stacking | Resistivity | Interatomic distance | Chemical bonds | Dimers | Dispersions | Dynamical systems
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2018, Volume 122, Issue 9, pp. 2563 - 2579
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2017, Volume 146, Issue 6, p. 064106
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2013, Volume 9, Issue 7, pp. 2959 - 2973
Journal Article
CHEMICAL REVIEWS, ISSN 0009-2665, 11/2019, Volume 119, Issue 21, pp. 11291 - 11351
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2015, Volume 17, Issue 37, pp. 23963 - 23969
pi-stacking in dimers of phenalenyl represents the prototypical pancake bonding between radicals. This type of pi-stacking aggregate is a key structural motif... 
SIGMA-BOND | MOLECULAR CONDUCTOR | CHARACTERIZING UNPAIRED ELECTRONS | UNIFIED DESCRIPTION | THERMOCHEMICAL KINETICS | GROUND-STATE | PARTICLE DENSITY-MATRIX | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTIONS | OPTICAL-TRANSITIONS | EXCITED-STATES | Databases | Molecular structure | Dimers | Derivatives | Carbon | Bonding | Monomers | Radicals
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2012, Volume 3, Issue 21, pp. 3129 - 3135
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2015, Volume 11, Issue 11, pp. 5316 - 5325
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 08/2016, Volume 18, Issue 34, pp. 24015 - 24023
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational... 
Physics - Chemical Physics | Quantum chemistry | Química quàntica | Electrons
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 8/2016, Volume 18, Issue 34, pp. 2415 - 2423
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational... 
EXCHANGE-CORRELATION ENERGY | MATRIX | CHARACTERIZING UNPAIRED ELECTRONS | WAVE-FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | DENSITY-FUNCTIONAL THEORY | HARTREE-FOCK | QUANTUM-THEORY | NATURAL ORBITALS | MOLECULES | Orbitals | Correlation | Separation | Dynamics | Physical chemistry | Deviation | Dynamical systems | Density
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 09/2017, Volume 139, Issue 36, pp. 12569 - 12578
Excited spin states are important for reactivity, catalysis, and magnetic applications. This work examines the relative energies of the spin states of O atom,... 
CONFIGURATION-INTERACTION CALCULATIONS | SEMIQUINONATO TYPE LIGANDS | CHARACTERIZING UNPAIRED ELECTRONS | SINGLET DIRADICAL CHARACTER | TRANSITION-METAL-COMPLEXES | CONSISTENT BASIS-SETS | DENSITY-FUNCTIONAL THEORY | PLANAR NICKEL-COMPLEXES | CHEMISTRY, MULTIDISCIPLINARY | FOCK EHF THEORY | LOCAL SPIN
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 12/2015, Volume 80, Issue 24, pp. 12321 - 12332
By means of high level quantum chemical calculations (B2PLYPD and CCSD­(T)), the mechanisms of the reaction of nitrile oxides with alkenes and alkynes were... 
DENSITY FUNCTIONALS | PERTURBATION-THEORY | CHARACTERIZING UNPAIRED ELECTRONS | MOLECULAR-ORBITAL METHODS | FULMINIC ACID | CHEMISTRY, ORGANIC | BENZONITRILE N-OXIDES | GAUSSIAN-TYPE BASIS | BASIS-SETS | TRANSITION-STATES | HARTREE-FOCK | Nitriles | Chemical properties | Research | Quantum chemistry | Acetylene
Journal Article
ChemPhysChem, ISSN 1439-4235, 01/2014, Volume 15, Issue 1, pp. 165 - 176
The π‐bonded tetracyanoethylene anion dimer (TCNE22−) and the neutral K2TCNE2 system have been investigated to obtain new insights into the unique features of... 
density functional theory calculations | stacking interactions | pancake bonding | radical ions | bond theory | CHARACTERIZING UNPAIRED ELECTRONS | MULTICENTER | GROUND-STATE | MOLECULAR-ORBITAL METHODS | RADICAL DIMERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | C-C BONDS | CHEMISTRY, PHYSICAL | EXCITED-STATES | LONG BOND | OPTIMIZATION | PI-RADICALS | Specific gravity | Nitriles | Analysis
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2014, Volume 16, Issue 44, pp. 24592 - 24597
Linear and non-linear optical properties of indeno[2,1-b]fluorene (1) and its structural isomers with 20 pi-electrons have been studied using many body... 
PERTURBATION-THEORY | CHARACTERIZING UNPAIRED ELECTRONS | SUBSTITUTED POLYENES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | 2ND HYPERPOLARIZABILITIES | CHAINS | POLARIZATION | HYDROCARBON | DIRADICAL CHARACTER
Journal Article
No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.