X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (625) 625
Publication (39) 39
Book Chapter (17) 17
Dissertation (13) 13
Conference Proceeding (9) 9
Government Document (3) 3
Book Review (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
casscf (408) 408
chemistry, physical (273) 273
physics, atomic, molecular & chemical (157) 157
chemistry, multidisciplinary (112) 112
caspt2 (93) 93
chemistry (88) 88
2nd-order perturbation-theory (76) 76
spectroscopy (75) 75
analysis (64) 64
ab-initio (57) 57
photochemistry (53) 53
dft (48) 48
excited-states (47) 47
mathematics, interdisciplinary applications (44) 44
electronic-structure (43) 43
basis-sets (38) 38
conical intersection (37) 37
organic chemistry (37) 37
physical chemistry (37) 37
density-functional theory (36) 36
excited states (36) 36
gaussian-basis sets (36) 36
theoretical and computational chemistry (36) 36
inorganic chemistry (35) 35
atoms (34) 34
photoisomerization (34) 34
dynamics (33) 33
molecules (32) 32
states (31) 31
casscf/caspt2 (30) 30
density (30) 30
wave-functions (30) 30
conical intersections (29) 29
index medicus (29) 29
perturbation-theory (29) 29
casscf calculations (27) 27
chemical sciences (26) 26
chemistry, inorganic & nuclear (26) 26
electronic structure (26) 26
fluorescence (25) 25
isomerization (25) 25
spectrum (25) 25
casscf wave-functions (24) 24
derivatives (24) 24
excited state (24) 24
ano basis-sets (23) 23
density functional theory (23) 23
correlated molecular calculations (22) 22
model (22) 22
photodissociation (22) 22
research (22) 22
spectra (22) 22
chemistry, organic (21) 21
state (21) 21
electronic states (20) 20
mathematical analysis (20) 20
mechanism (20) 20
ab initio calculations (19) 19
absorption (19) 19
optimization (19) 19
rhodopsin (19) 19
configuration-interaction (18) 18
configuration-interaction calculations (18) 18
density functionals (18) 18
potential-energy surfaces (18) 18
chemical properties (17) 17
crystallography (17) 17
excitation (17) 17
excited-state (17) 17
ground-state (17) 17
perturbation theory (17) 17
photophysics (17) 17
quantum theory (17) 17
radicals (17) 17
casscf calculation (16) 16
complexes (16) 16
energies (16) 16
energy (16) 16
excited-state dynamics (16) 16
molecular-dynamics (16) 16
atomic/molecular structure and spectra (15) 15
benzene (15) 15
gas-phase (15) 15
quantum chemistry (15) 15
retinal (15) 15
self-consistent-field (15) 15
valence (15) 15
molecular structure (14) 14
row atoms (14) 14
biochemistry & molecular biology (13) 13
complete active space self-consistent field (13) 13
computer applications in chemistry (13) 13
ionization (13) 13
molecular wave-functions (13) 13
molecular-orbital methods (13) 13
potential energy curves (13) 13
potential energy surface (13) 13
spectroscopic constants (13) 13
spectrum analysis (13) 13
ccsd (12) 12
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (643) 643
Chinese (24) 24
Japanese (5) 5
Catalan (2) 2
French (2) 2
German (1) 1
Spanish (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Chemical Physics Letters, ISSN 0009-2614, 01/2020, Volume 739, p. 136976
Using the CASSCF/CASPT2 methodology the electronic transitions HOMO LUMO, HOMO LUMO+1, HOMO−1 LUMO and HOMO−2 LUMO are determined for C . Comparison to... 
electronic spectrum | C60 | CASPT2 | CASSCF
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2019, Volume 40, Issue 2, pp. 414 - 420
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2017, Volume 683, pp. 291 - 299
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large... 
AO-driven | Second order CASSCF | DMRG-CASSCF | Fe(II)-porphine | MULTIREFERENCE | STATES | CONFIGURATION-INTERACTION | IRON-PORPHYRIN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | OPTIMIZATION | ELECTRONIC SPECTROSCOPY | Algorithms | Physics - Chemical Physics
Journal Article
Molecules, ISSN 1420-3049, 01/2019, Volume 24, Issue 1, p. 209
Curved (non-planar) aromatic compounds have attracted significant research attention in the fields of basic chemistry and materials science. The contribution... 
Quinoidal structure | CASPT2/CASSCF calculations | Curve effect | Kekulé-type diradicals | π-conjugated molecules | quinoidal structure | curve effect
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2018, Volume 9, Issue 9, pp. 2373 - 2379
Monomer-like ring puckering decay paths for two stacked quantum mechanical thymines inside a solvated DNA duplex described at the molecular mechanics level are... 
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 11/2012, Volume 112, Issue 22, pp. 3559 - 3563
Journal Article
Chemical Physics, ISSN 0301-0104, 05/2010, Volume 371, Issue 1-3, pp. 30 - 35
We have located two conical intersections between the first singlet excited (S ) and singlet ground (S ) states of cyclobutadiene (CBD) using the complete... 
Conical intersection | Cyclobutadiene | CASSCF
Journal Article
Journal of Photochemistry & Photobiology, A: Chemistry, ISSN 1010-6030, 07/2013, Volume 263, pp. 34 - 40
Knowledge about the character of electronic states involved in ultrafast photoreactions is essential for understanding the dynamics leading to static and... 
Photoswitches | Multi-reference | Excited states | CASPT2 | CASSCF
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 11/2010, Volume 110, Issue 14, pp. 2683 - 2688
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 04/2020, Volume 1205, p. 127564
A series of three pseudo-octahedral coordination compounds with general formula -[M(L) (OH ) ], where M stands for Fe ( ), Co ( ) or Ni ( ), and is... 
Mononuclear compound | Anticholinesterase activity assay | Pyrazole-based ligand | CASSCF calculations | Magnetic properties
Journal Article
Molecules, ISSN 1420-3049, 2019, Volume 24, Issue 6, p. 1088
Journal Article
Polyhedron, ISSN 0277-5387, 02/2020, Volume 177, p. 114306
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 03/2012, Volume 112, Issue 6, pp. 1537 - 1546
Journal Article
Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, 11/2019, Volume 237, p. 106641
The electronic structure in the representation Λ of the diatomic molecule ZrS is carried out using (CASSCF/MRCI- single and double excitation)) ab-initio... 
Spin-orbit coupling | CASSCF/MRCI | Electronic structure | Zirconium monosulfide | Spectroscopic constants
Journal Article
MATERIALS, ISSN 1996-1944, 12/2017, Volume 10, Issue 12, p. 1342
Azo compounds are organic photochromic systems that have the possibility of switching between cis and trans isomers under irradiation. The different... 
ROTATION | reaction mechanism | photochromism | CASPT2 | MATERIALS SCIENCE, MULTIDISCIPLINARY | phenylazopyridine | AZOBENZENE | ISOMERIZATION | photoisomerization | INVERSION | CASSCF | CASSCF/CASPT2
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 10/2019, Volume 123, Issue 41, pp. 8968 - 8975
The potential energy curves (PECs) for the interaction of (CH2)-C-3 with O-3(2) in singlet and triplet potential energy surfaces (PESs) leading to singlet and... 
OXYGEN | STATES | REMOVAL | O-2 | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | ATOMS | FORMALDEHYDE | COLLISIONS | CASSCF
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 2019, Volume 123, Issue 25, pp. 5223 - 5230
RASSCF calculations of vertical excitation energies were carried out on a benchmark set of 19 organic molecules studied by Thiel and co-workers [J. Chem. Phys.... 
ELECTRONIC-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BUTADIENE | CHEMISTRY, PHYSICAL | ETHENE | 2ND-ORDER PERTURBATION-THEORY | CASSCF | VALENCE
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2013, Volume 9, Issue 8, pp. 3375 - 3384
A new multiconfigurational quantum chemical method, SplitGAS, is presented. The configuration interaction expansion, generated from a generalized active space,... 
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 10/2016, Volume 1093, pp. 48 - 54
The energies of the lowest-lying doublet electronic states of Sr Cl and Sr Br have been calculated in the representation (neglecting spin-orbit effects). This... 
Alkaline earth monohalides | CASSCF/MRCI | Electronic structure | Spectroscopic constants
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 08/2019, Volume 119, Issue 16, p. n/a
Journal Article
No results were found for your search.

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