X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (9025) 9025
Publication (528) 528
Book Chapter (166) 166
Book Review (45) 45
Conference Proceeding (43) 43
Dissertation (18) 18
Book / eBook (11) 11
Government Document (7) 7
Paper (5) 5
Magazine Article (4) 4
Newspaper Article (1) 1
Reference (1) 1
Trade Publication Article (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (3053) 3053
spectroscopy (2709) 2709
physics, atomic, molecular & chemical (1922) 1922
vibrational-spectra (1582) 1582
vibrational spectra (1552) 1552
spectra (1415) 1415
vibrational spectroscopy (1281) 1281
index medicus (1240) 1240
analysis (1205) 1205
chemistry, multidisciplinary (1023) 1023
raman spectroscopy (1010) 1010
ab-initio (946) 946
chemistry (854) 854
density-functional theory (772) 772
dft (767) 767
molecular structure (684) 684
density functional theory (672) 672
vibrational assignment (663) 663
spectrum analysis (592) 592
molecular-structure (573) 573
mathematical analysis (560) 560
raman (531) 531
vibration (504) 504
infrared spectroscopy (488) 488
infrared-spectra (483) 483
molecules (467) 467
derivatives (458) 458
vibrational frequencies (449) 449
vibrational states (449) 449
hydrogen bonding (446) 446
raman-spectra (427) 427
vibrational analysis (423) 423
complexes (417) 417
crystal-structure (412) 412
physics (409) 409
ab-initio calculations (402) 402
dft calculations (398) 398
raman spectra (398) 398
hydrogen (397) 397
infrared spectra (395) 395
physical chemistry (375) 375
chemistry, analytical (368) 368
chemistry, inorganic & nuclear (367) 367
crystal structure (358) 358
density functionals (354) 354
dynamics (350) 350
density (345) 345
ft-raman (324) 324
organic chemistry (305) 305
vibrational assignments (300) 300
chemical properties (299) 299
ab initio calculations (293) 293
materials science, multidisciplinary (289) 289
research (288) 288
water (282) 282
biochemistry & molecular biology (278) 278
models, molecular (278) 278
usage (275) 275
assignment (274) 274
ft-ir (271) 271
gas-phase (267) 267
thermodynamics (267) 267
conformational stability (263) 263
infrared (263) 263
internal-rotation (258) 258
spektroskopie (257) 257
inorganic chemistry (250) 250
temperature (247) 247
nbo (245) 245
crystallography (244) 244
force-fields (244) 244
chemistry, organic (243) 243
crystals (242) 242
absorption (241) 241
nmr (238) 238
structure (234) 234
hartree-fock (233) 233
hydrogen bonds (232) 232
molecular conformation (232) 232
spectrometry (232) 232
vibrational circular-dichroism (232) 232
quantum theory (228) 228
infrared-spectroscopy (218) 218
adsorption (216) 216
biophysics (215) 215
spectrum analysis, raman (215) 215
scattering (211) 211
spectrophotometry, infrared (208) 208
ftir (207) 207
frequencies (203) 203
physics, condensed matter (203) 203
proteins (203) 203
energy (199) 199
quantum chemistry (199) 199
assignments (197) 197
acid (193) 193
constants (192) 192
excited states (190) 190
models, chemical (190) 190
force-field (188) 188
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (9197) 9197
German (53) 53
Chinese (48) 48
Japanese (38) 38
French (22) 22
Russian (5) 5
Portuguese (4) 4
Arabic (2) 2
Czech (1) 1
Hungarian (1) 1
Spanish (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Raman Spectroscopy, ISSN 0377-0486, 03/2019, Volume 50, Issue 3, pp. 447 - 453
We report and analyze Raman spectra recorded on crystals of LiH2PO4 (LDP) and KLi(H2PO4)2 (KLDP). We provide a new and complete assignment of Raman lines in both crystals from their behavior as function of temperature... 
phosphate compounds | thermal behavior | vibrational modes | crystal | mode assignment | Vibrations | Raman spectra | Temperature | Wavelengths | Temperature effects | Crystals | Tetrahedrons | Raman spectroscopy | Stretching
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2018, Volume 2, Issue 36, pp. 23378 - 23385
Cesium fluoride evaporated from a small stainless steel Knudsen cell at 495 °C was codeposited with F 2 in excess argon onto a copper wedge at 15 K and... 
BROMINE | POLYFLUORIDE ANIONS | COUNTERPARTS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FLUORINE | ION | VIBRATIONAL-SPECTRA | MATRIX-ISOLATION | THEORETICAL INVESTIGATIONS | MOLECULES | Raman spectra | Photosensitivity | Argon ions | Infrared absorption | Ions | Cesium | Reaction products | Luminous intensity | Anions | Cesium fluorides | Ionization | Lasers | Argon | Codeposition | Stretching
Journal Article
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 2000, Volume 56, Issue 14, pp. 2679 - 2691
The infrared and Raman spectra of acetylacetone and its deuterated analogues have been analyzed by the aid of ab initio calculations at post Hartree–Fock level... 
Deuterated analogues | Vibrational assignment | Acetylacetone | vibrational assignment | ENOL FORM | FREQUENCIES | acetylacetone | SPECTROSCOPY | BETA-DIKETONES | BOND | deuterated analogues | MALONALDEHYDE | Deuterium - chemistry | Spectrophotometry, Infrared - methods | Spectrum Analysis, Raman - methods | Pentanones - chemistry | Molecular Conformation
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2019, Volume 21, Issue 26, pp. 13986 - 13999
Two new tools for computer assisted assignment of rotational spectra with the PGOPHER program are presented, aimed particularly at spectra where many individual lines are resolved... 
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 7/2019, Volume 21, Issue 26, pp. 13986 - 13999
Two new tools for computer assisted assignment of rotational spectra with the PGOPHER program are presented, aimed particularly at spectra where many individual lines are resolved... 
CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Tools | Infrared spectroscopy | Line spectra | Infrared analysis | Rotational spectra
Journal Article
Journal of Theoretical and Computational Chemistry, ISSN 0219-6336, 05/2017, Volume 16, Issue 3
The vibrational structure of 2-ethyl-1-hexanol is of great interest because of its industrial and military applications. However, detailed spectral analysis is... 
vibrational spectroscopy | DFT calculations | Conformational analysis | RAMAN | OPTICAL-ACTIVITY | POTENTIAL-ENERGY | FORCE-CONSTANTS | CHEMISTRY, MULTIDISCIPLINARY | CONFORMATIONS | SPECTROSCOPY | GAS-PHASE | SPECTRA | FLEXIBLE MOLECULES
Journal Article
Molecular Physics: Atoms, Molecules, and Clusters in Motion, ISSN 0026-8976, 07/2019, Volume 117, Issue 13, pp. 1682 - 1693
... for the assignment of normal-mode-like quantum numbers to variationally computed vibrational wave functions of semirigid molecules when the computation is based on a nuclear-motion Hamiltonian expressed in curvilinear internal coordinates... 
vibrational assignment | quantum numbers | Wave-function analysis | one- and two-mode reduced-density matrices | Anharmonicity | Wave functions | Quantum numbers | Vibrational states | Computation | Density
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 06/2013, Volume 52, Issue 24, pp. 6214 - 6217
Journal Article
Journal of Raman Spectroscopy, ISSN 0377-0486, 03/2019, Volume 50, Issue 3, pp. 447 - 453
Journal Article
RSC advances, 01/2018, Volume 8, Issue 42, pp. 23875 - 23880
... (including the infrared and Raman forbidden modes) for the first time. A complete assignment has been generated with the use of dispersion corrected DFT calculations... 
Energy utilization | Inelastic scattering | Neutron scattering | Spectrum analysis | Benzene | Fuel cells | Boron nitride | Neutrons | Vibrational spectra
Journal Article
Physica B: Physics of Condensed Matter, ISSN 0921-4526, 10/2018, Volume 546, pp. 1 - 9
We have used the first-principles density-functional theory calculations to study the structural parameters, Raman/IR spectrum, electronic, vibrational,... 
TATB | Thermodynamic properties | Vibrational properties | Dielectric properties | Optical properties | PHYSICS, CONDENSED MATTER | TRIAMINOTRINITROBENZENE | POPULATION ANALYSIS | OPTICAL-PROPERTIES | CRYSTAL | ELECTRONIC-STRUCTURE | Thermodynamics | Electrical conductivity | Analysis | Bonds | Dielectrics | Electric properties
Journal Article