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science & technology (389) 389
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engineering (33) 33
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electrons (32) 32
frontier molecular orbital theory (32) 32
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fluorescence (24) 24
force and energy (24) 24
quantum chemistry (24) 24
theoretical and computational chemistry (24) 24
biophysics (23) 23
computer science (23) 23
computer science, interdisciplinary applications (23) 23
hydrogen bonds (23) 23
molecular conformation (23) 23
frontier orbital theory (22) 22
engineering, chemical (21) 21
thermodynamics (21) 21
dichtefunktionaltheorie (20) 20
potential energy (20) 20
potential energy curves (20) 20
chemical bonds (19) 19
crystal structure (18) 18
molecular electrostatic potential (18) 18
reactivity (18) 18
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catalysis (17) 17
crystals (17) 17
electronic spectra (17) 17
electronic structure (17) 17
environmental sciences (17) 17
solvents (17) 17
time dependence (17) 17
vibrational spectra (17) 17
bonds (16) 16
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science & technology - other topics (16) 16
computer appl. in life sciences (15) 15
excitation (15) 15
infrared spectra (15) 15
kinetics (15) 15
mathematics, interdisciplinary applications (15) 15
molecular medicine (15) 15
vibration (15) 15
atomic/molecular structure and spectra (14) 14
optical properties (14) 14
spectroscopy, fourier transform infrared (14) 14
structure (14) 14
angeregter zustand (13) 13
esipt (13) 13
orbitals (13) 13
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chemistry, applied (12) 12
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energy gap (12) 12
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ladungsübertragung (12) 12
molecules (12) 12
solvent effect (12) 12
specific gravity (12) 12
static electricity (12) 12
absorption spectra (11) 11
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