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science & technology (1612) 1612
nbo (1385) 1385
chemistry (1227) 1227
physical sciences (1210) 1210
chemistry, physical (740) 740
dft (632) 632
analysis (595) 595
technology (525) 525
nbo analysis (424) 424
spectroscopy (369) 369
models, molecular (347) 347
chemistry, multidisciplinary (345) 345
quantum theory (330) 330
density functional theory (315) 315
hydrogen bonding (277) 277
spectroscopy, fourier transform infrared (252) 252
aim (244) 244
density functionals (232) 232
physics (232) 232
thermodynamics (231) 231
spectrum analysis, raman (228) 228
molecular conformation (218) 218
hydrogen (205) 205
physical chemistry (197) 197
crystallography (175) 175
theoretical and computational chemistry (175) 175
computer applications in chemistry (174) 174
mathematical analysis (167) 167
molecular structure (159) 159
vibration (157) 157
ft-raman (152) 152
ft-ir (148) 148
physics, atomic, molecular & chemical (145) 145
chemistry, inorganic & nuclear (140) 140
electrons (125) 125
life sciences & biomedicine (125) 125
vibrational spectra (124) 124
static electricity (123) 123
homo-lumo (120) 120
investigations (118) 118
organic chemistry (118) 118
biochemistry & molecular biology (115) 115
qtaim (115) 115
nlo (113) 113
nmr (111) 111
td-dft (102) 102
hydrogen bonds (101) 101
chemical bonds (100) 100
mep (100) 100
spectrophotometry, ultraviolet (100) 100
raman spectroscopy (99) 99
charge transfer (98) 98
homo–lumo (97) 97
dft calculations (94) 94
inorganic chemistry (94) 94
molecular orbitals (91) 91
ab initio (85) 85
chemistry, organic (84) 84
hydrogen bond (84) 84
natural bond orbital (84) 84
bonds (83) 83
computer science (82) 82
computer science, interdisciplinary applications (82) 82
bonding (80) 80
specific gravity (79) 79
orbitals (78) 78
quantum chemistry (76) 76
molecular medicine (74) 74
computer appl. in life sciences (73) 73
ftir (72) 72
magnetic resonance spectroscopy (72) 72
force and energy (70) 70
chemical properties (69) 69
biophysics (68) 68
materials science (66) 66
dichtefunktionaltheorie (64) 64
ligands (63) 63
models, chemical (62) 62
crystal structure (61) 61
intramolecular hydrogen bond (61) 61
characterization and evaluation of materials (59) 59
mathematics (58) 58
mathematics, interdisciplinary applications (58) 58
molecular docking (58) 58
quantum science & technology (58) 58
nuclear magnetic resonance (57) 57
adsorption (54) 54
nuclear magnetic resonance--nmr (51) 51
methods (50) 50
structure (50) 50
optical properties (49) 49
materials science, multidisciplinary (47) 47
spectra (47) 47
computer simulation (46) 46
hyperpolarizability (46) 46
atomic/molecular structure and spectra (45) 45
chemistry/food science, general (45) 45
uv–vis (44) 44
x-ray diffraction (43) 43
natural bond orbital analysis (42) 42
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