X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
regular 2-component hamiltonians (216) 216
chemistry, inorganic & nuclear (98) 98
approximation (72) 72
chemistry, physical (65) 65
density-functional theory (62) 62
chemistry, multidisciplinary (61) 61
physics, atomic, molecular & chemical (43) 43
chemistry (37) 37
energy (33) 33
complexes (32) 32
chemistry, organic (31) 31
analysis (29) 29
crystal-structure (27) 27
molecules (25) 25
ab-initio (24) 24
density functional calculations (22) 22
order regular approximation (22) 22
transition-state method (22) 22
correlation-energy (21) 21
density functional theory (21) 21
electronic-structure (21) 21
ligands (20) 20
transition-metal-complexes (20) 20
basis-sets (19) 19
chemical properties (18) 18
dft (18) 18
density (17) 17
2-component hamiltonians (15) 15
bonding analysis (15) 15
mathematical analysis (15) 15
research (15) 15
bonding (14) 14
crystal-structures (14) 14
exchange-energy (14) 14
molecular-structure (14) 14
crystallography (13) 13
density functionals (13) 13
structure (13) 13
nuclear-magnetic-resonance (11) 11
oxidative addition (11) 11
usage (11) 11
density-functional calculations (10) 10
effective core potentials (10) 10
exchange (10) 10
nmr chemical-shifts (10) 10
relativistic effects (10) 10
screening model (10) 10
absorption intensity calculations (9) 9
dirac-equation (9) 9
gaussian-basis sets (9) 9
magnetic-properties (9) 9
reactivity (9) 9
state method (9) 9
coordination chemistry (8) 8
donor-acceptor complexes (8) 8
hartree-fock (8) 8
materials science, multidisciplinary (8) 8
metal-complexes (8) 8
molecular calculations (8) 8
molecular-structures (8) 8
bond (7) 7
chemical sciences (7) 7
derivatives (7) 7
electronic structure (7) 7
generalized gradient approximation (7) 7
models, molecular (7) 7
platinum (7) 7
projection operators (7) 7
quantum chemistry (7) 7
quantum theory (7) 7
rhenium (7) 7
stability (7) 7
structural-characterization (7) 7
accurate (6) 6
chemical bonds (6) 6
chemical-bond (6) 6
cluster compounds (6) 6
constants (6) 6
dft calculations (6) 6
electronic-properties (6) 6
energies (6) 6
energy decomposition analysis (6) 6
excited-states (6) 6
nanoscience & nanotechnology (6) 6
perturbation-theory (6) 6
physics, condensed matter (6) 6
spectra (6) 6
spectroscopy (6) 6
transition metals (6) 6
transition-metal (6) 6
anions (5) 5
atoms (5) 5
boron (5) 5
chemical-shifts (5) 5
coordination (5) 5
correct asymptotic-behavior (5) 5
douglas-kroll transformation (5) 5
electronic properties (5) 5
electrons (5) 5
ferrocene (5) 5
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of chemical theory and computation, ISSN 1549-9618, 02/2017, Volume 13, Issue 2, pp. 710 - 718
An exact 2-component (X2C) transformation of the one-electron Hamiltonian is used to transform nuclear hyperfine magnetic field operators from the 4-component Dirac picture to 2-component form... 
SMALL COMPONENT | PERTURBATION-THEORY | CONSTANTS | DENSITY-FUNCTIONAL CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SPIN-ORBIT | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | REGULAR APPROXIMATION | MAGNETIC-PROPERTIES | NORMALIZED ELIMINATION | MOLECULES | Operators | Mathematical analysis | Scalars | Constants | Transformations | Coupling | Magnetic fields | Radicals | Chemistry | Physics
Journal Article
Chemistry : a European journal, ISSN 0947-6539, 02/2017, Volume 23, Issue 10, pp. 2405 - 2422
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 06/2016, Volume 120, Issue 23, pp. 12452 - 12462
Single-atom catalysts, especially with single Pt atoms, exhibit potentially improved catalytic activity as compared to metal clusters and metal surfaces. Here,... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HETEROGENEOUS CATALYSIS | ADSORPTION | WAVE FUNCTIONS | PLATINUM CLUSTERS | SINGLE-ATOM CATALYSIS | REGULAR 2-COMPONENT HAMILTONIANS | POLYAROMATIC HYDROCARBONS | POPULATION ANALYSIS | SITE-PREFERENCE | DENSITY-FUNCTIONAL THEORY
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2016, Volume 18, Issue 31, pp. 20864 - 20867
This issue provides an overview of the state-of-the-art of DFT, ranging from mathematical and software developments, via topics in chemical bonding theory, to... 
CIRCULAR-DICHROISM SPECTRA | KOHN-SHAM | REGULAR 2-COMPONENT HAMILTONIANS | SHAM ORBITAL ENERGIES | EXCITATIONS | EXCHANGE-CORRELATION POTENTIALS | APPROXIMATION | DISSOCIATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | MODEL POTENTIALS
Journal Article
Chemistry : a European journal, ISSN 0947-6539, 2018, Volume 24, Issue 15, pp. 3816 - 3824
The electronic structure and reactivity of heteroleptic divalent group 14 compounds, 1E (E=C–Sn) with NHC and cAAC ligands have been studied at the BP86/TZ2P... 
density functional calculations | EDA–NOCV | tetrylene | tetrylone | carbene ligands | ENERGY | TRANSITION-STATE METHOD | MAIN-GROUP | COMPLEXES | CHEMISTRY, MULTIDISCIPLINARY | CARBON CHEMISTRY | REGULAR 2-COMPONENT HAMILTONIANS | CHEMICAL VALENCE | BASIS-SETS | BOND | EDA-NOCV | NATURAL ORBITALS | Chemical bonds | Ligands | Electronic structure | Bonding | Electrons
Journal Article
CrystEngComm, ISSN 1466-8033, 2014, Volume 16, Issue 36, pp. 8479 - 8485
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 10/2014, Volume 118, Issue 42, pp. 24730 - 24740
The self-assembly of uranyl-peroxide nanocapsules in aqueous solution is unique in uranium chemistry and has potential applications in the fabrication and... 
ANO BASIS-SETS | CAGE CLUSTERS | FINE-STRUCTURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | MOLECULAR-DYNAMICS SIMULATION | FULLERENE TOPOLOGIES | REGULAR 2-COMPONENT HAMILTONIANS | TRANSITION-METAL | ALKALI-HALIDES | SCREENING MODEL | ELECTRONIC-STRUCTURE | Physics | Chemical Physics
Journal Article
Dalton transactions : an international journal of inorganic chemistry, ISSN 1477-9226, 2016, Volume 45, Issue 32, pp. 12691 - 12701
Structural isomerism: formation of a labile tridentate sulfur-ligand led to the isolation of the first examples of O and SP Ni( ) isomers of the same ligand in... 
DENSITY | NUCLEOPHILIC CARBENE COMPLEXES | SQUARE-PLANAR | ORDER REGULAR APPROXIMATION | 2-COMPONENT HAMILTONIANS | REDOX BEHAVIOR | EXACT EXCHANGE | BASIS-SETS | SINGLE-CRYSTAL CHARACTERIZATION | METAL-COMPLEXES | CHEMISTRY, INORGANIC & NUCLEAR | Synthesis | Mathematical analysis | Reagents | Ligands | NMR spectroscopy | Bonding | Isomers | Zinc
Journal Article
Chemistry : a European journal, ISSN 0947-6539, 2013, Volume 19, Issue 50, pp. 16946 - 16953
Plumbacyclopentadienylidenes, in which the lead atoms have divalent states and are coordinated by THF, pyridine and N‐heterocyclic carbene, were synthesized... 
relativistic effects | gallium | boron | Lewis bases | lead | ANTIAROMATICITY | CYCLOBUTADIENE | MOLECULAR-STRUCTURE | COMPLEXES | ELECTRON-DIFFRACTION | CRYSTAL X-RAY | CHEMISTRY, MULTIDISCIPLINARY | AROMATICITY | REGULAR 2-COMPONENT HAMILTONIANS | CHEMISTRY | Benzene | Analysis | Pyridine | Atoms & subatomic particles | Pyridines | Synthesis | Mathematical analysis | Dimers | Lewis base | Carbenes | Adducts
Journal Article
by Ji, WX and Xu, W and Xiao, Y and Wang, SG
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 12/2014, Volume 141, Issue 24, p. 244316
Journal Article