X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
bond-length alternation (647) 647
chemistry, physical (320) 320
physics, atomic, molecular & chemical (236) 236
chemistry, multidisciplinary (160) 160
donor-acceptor polyenes (144) 144
chromophores (122) 122
nonlinear-optical properties (105) 105
conjugated organic-molecules (104) 104
bond length alternation (101) 101
analysis (95) 95
organic-molecules (93) 93
polyenes (93) 93
polarizabilities (92) 92
density-functional theory (89) 89
nonlinear-optical-properties (88) 88
materials science, multidisciplinary (79) 79
molecules (78) 78
hyperpolarizability (77) 77
design (76) 76
derivatives (74) 74
nonlinear optics (73) 73
chemistry (71) 71
hyperpolarizabilities (70) 70
research (65) 65
optical properties (64) 64
polymers (63) 63
hyper-rayleigh scattering (62) 62
chemistry, organic (59) 59
electronic-structure (56) 56
intramolecular charge-transfer (50) 50
polarization (50) 50
ab-initio (47) 47
push-pull polyenes (45) 45
dyes (44) 44
chemical properties (43) 43
density functional theory (42) 42
spectra (40) 40
charge-transfer (39) 39
2-photon absorption (38) 38
absorption (38) 38
oligomers (38) 38
1st hyperpolarizability (37) 37
2nd-harmonic generation (37) 37
density functionals (36) 36
electric-field (36) 36
index medicus (36) 36
physics, condensed matter (36) 36
spectroscopy (35) 35
model (33) 33
usage (33) 33
bond lengths (32) 32
excited-states (30) 30
polarizability (30) 30
polyacetylene (30) 30
polymer science (30) 30
chromophor (29) 29
conjugated polymers (29) 29
aromaticity (28) 28
electron correlation (28) 28
molecular structure (28) 28
nanoscience & nanotechnology (28) 28
chemistry, inorganic & nuclear (27) 27
crystallography (27) 27
quadratic hyperpolarizabilities (27) 27
1st hyperpolarizabilities (26) 26
quantum theory (26) 26
charge transfer (25) 25
chemical sciences (25) 25
donor (25) 25
electronic hyperpolarizability (25) 25
systems (25) 25
optics (24) 24
mathematical analysis (23) 23
mathematics, interdisciplinary applications (23) 23
polymethine dyes (23) 23
push-pull chromophores (23) 23
band-gap (22) 22
conducting polymers (22) 22
hartree-fock method (22) 22
complexes (21) 21
dipole-moment (21) 21
electrons (21) 21
physics, applied (21) 21
solvatochromism (21) 21
solvents (21) 21
structure (21) 21
cyclic polyenes (20) 20
electronic structure (20) 20
first hyperpolarizability (20) 20
nichtlineare optik (20) 20
nonlinearity (20) 20
carbon (19) 19
chains (19) 19
conjugation (19) 19
dft (19) 19
hartree-fock (19) 19
highly efficient (19) 19
nonlinear-optical chromophores (19) 19
conjugated molecules (18) 18
energy (18) 18
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Angewandte Chemie International Edition, ISSN 1433-7851, 02/2013, Volume 52, Issue 6, pp. 1817 - 1821
BLA=0? Not so fast! A series of tetraarylcumulenes up to the length of a [9]cumulene has been synthesized and analyzed by X‐ray crystallography. The structural... 
bond‐length alternation | carbyne | cumulenes | polyynes | oligomers | bond-length alternation | END-CAPPED POLYYNES | CARBON CHAINS | SPECTROSCOPY | MODEL | REARRANGEMENTS | CHEMISTRY, MULTIDISCIPLINARY | SOLID-STATE | Oligomers | Chemical properties | Reduction | Synthesis | X-rays | Trends | Alternations | Bonding | Crystallography | Structural analysis
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2015, Volume 11, Issue 2, pp. 832 - 838
Predicting accurate bond length alternations (BLAs) in long conjugated oligomers has been a significant challenge for electronic-structure methods for many... 
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 01/2019, Volume 1148, pp. 16 - 26
[Display omitted] •HOMEDs calculated for isomers with PCM are almost parallel to those in vacuo.•Electron delocalization in iC− isomers varies in analogous way... 
DFT and PCM studies | Isocytosine | Pyrimidine bases | Bond length alternation | Tautomers | Radicals | HOMED | AB-INITIO | CHEMISTRY, PHYSICAL | INFRARED-SPECTRA | AROMATICITY | BASE-PAIRS | INTRAMOLECULAR INTERACTIONS | PI-ELECTRON DELOCALIZATION | GAS-PHASE | MATRIX-ISOLATION | H-BOND
Journal Article
Journal of Theoretical and Computational Chemistry, ISSN 0219-6336, 12/2018, Volume 17, Issue 8
Increasing chain length and end group substitution of polyynes play a crucial role in molecular electronics and nanomaterials. The studies on linear carbon... 
helical molecular orbitals | linear carbon chains | Polyynes | DFT | bond length alternation (BLA) | excitation energy | CONDUCTANCE | SOLAR-CELLS | CHEMISTRY, MULTIDISCIPLINARY | HYBRID | OLIGOMERS | POLYYNE
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2013, Volume 1032, pp. 78 - 82
► The anharmonic Peierls vibration of infinite periodic polyacetylene is treated. ► The force at large displacement is estimated in two ways and via a DFT... 
Zero-point level | Bond length alternation | Polyacetylene structure | Peierls’ instability | Peierls' instability | POLYMERS | MODES | SOLITONS | TRANSPOLYACETYLENE | CHAIN MOLECULES | CHEMISTRY, PHYSICAL | STATE | SPECTRA | Potential energy | Barriers | Mathematical models | Anharmonicity | Alternations | Bonding | Polyacetylenes | Polyphthalamides
Journal Article
Chinese Journal of Chemical Physics, ISSN 1674-0068, 02/2014, Volume 27, Issue 1, pp. 75 - 81
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 08/2019, Volume 1189, pp. 146 - 154
Structural and spectroscopic characteristics of merocyanine dyes are important because of their potential applications in optoelectronics and sensors. Herein... 
Nonlinear optical materials | Second harmonic generation | Bond length alternation | Crystal structure | CHEMISTRY, PHYSICAL | BOND-LENGTH ALTERNATION | Bridges | Diffraction | Analysis | X-rays | Crystals | Sensors | Structure
Journal Article
Chemical Physics, ISSN 0301-0104, 2007, Volume 332, Issue 1, pp. 79 - 85
Journal Article
Chemical Communications, ISSN 1359-7345, 2006, Issue 2, pp. 131 - 134
Nonlinear optical (NLO) materials can be useful for a variety of applications varying from modulation of optical signals facilitated by the electro-optic... 
STORAGE | POLARIZABILITIES | DIPOLE-MOMENT | CHROMOPHORES | BOND-LENGTH ALTERNATION | HYPERPOLARIZABILITY | ABSORPTION | MICROSCOPY | MICROFABRICATION | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 05/2016, Volume 49, Issue 5, pp. 868 - 876
π-Conjugation between heterocyclic donor (D) and acceptor (A) groups via a polymethine chain leads to dyes with dipole moments greater than 10 D. These dipole... 
PATHWAYS | EXCITON | AMPLIFICATION | CHROMOPHORES | BEHAVIOR | BOND-LENGTH ALTERNATION | HYPERPOLARIZABILITY | POLYMERIZATION | NANORODS | CHEMISTRY, MULTIDISCIPLINARY | AGGREGATION
Journal Article
RSC Advances, ISSN 2046-2069, 10/2014, Volume 4, Issue 102, pp. 58826 - 58851
Property tuning in selected examples of D-pi-A molecules has been discussed and summarized in this review article. The tuning and structure-property... 
ORGANIC CHROMOPHORES | 2ND-ORDER POLARIZABILITY | BOND-LENGTH ALTERNATION | NLO PROPERTIES | ACCEPTOR-SUBSTITUTED OLIGOTHIOPHENES | CHARGE-TRANSFER CHROMOPHORES | CHEMISTRY, MULTIDISCIPLINARY | NONLINEAR-OPTICAL-PROPERTIES | BAND-GAP | D-PI-A | ELECTRONIC-STRUCTURE
Journal Article
Angewandte Chemie International Edition in English, ISSN 0570-0833, 07/1995, Volume 34, Issue 13‐14, pp. 1454 - 1456
Cyclohexatriene lost, cyclohexatriene regained! Recently the Mills–Nixon postulate concerning the structure of benzene derivatives was recognized to be... 
cyclohexatriene | Mills–Nixon effect | bond length alternation | Bond length alternation | Mills-Nixon effect | Cyclohexatriene
Journal Article