Results 191 to 200 of about 297,991 (240)

Synthesis, DFT Calculations, In Silico Studies, and Antimicrobial Evaluation of Benzimidazole-Thiadiazole Derivatives. [PDF]

ACS Omega
Işık A, Acar Çevik U, Karayel A, Ahmad I, Patel H, Çelik İ, Gül ÜD, Bayazıt G, Bostancı HE, Koçak A, Özkay Y, Kaplancıklı ZA.   +11 more
europepmc   +1 more source

Investigation of thia-Diels-Alder Reactions by Ultrafast Transient Absorption Spectroscopy and DFT Calculations. [PDF]

ACS Omega
Yin D, Guo Y, Xu T, Ma J.
europepmc   +1 more source

A Stereoselective Synthesis of a Novel α,β-Unsaturated Imine-Benzodiazepine through Condensation Reaction, Crystal Structure, and DFT Calculations. [PDF]

Molecules
Hmaimou S, Ait Lahcen M, Adardour M, Alanazi MM, Kabra A, Maatallah M, Baouid A.   +6 more
europepmc   +1 more source

Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks. [PDF]

J Chem Theory Comput
Han C, Zhang D, Xia S, Zhang Y.
europepmc   +1 more source

Synthesis and DFT calculations of spirooxaphosphirane complexes [PDF]

Dalton Transactions, 2013
In situ formed Li/Cl phosphinidenoid complexes [Li(12-crown-4)][M(CO)5(ClPC5Me5)] 3a-c (M = Cr, Mo, W) reacted with cyclobutanone (4), cyclopentanone (5) and cyclohexanone (6) in Et2O to yield the first P-C5Me5 substituted C(3)-spirofused oxaphosphirane complexes 7a-c, 8a and 9a,a'.
Eva Schneider, Marianne Engeser, Carolin Albrecht, Arturo Espinosa, Rainer Streubel, Gregor Schnakenburg   +5 more
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DFT Calculations on Heterocyclacenes

Organic Letters, 2009
Two different types of cyclacenes utilizing eight-membered or six-membered rings containing divalent sulfur and nitrogen atoms have been investigated by theoretical means with respect to their geometries and relative energies using DFT calculations.
Kornmayer, Stefan C., Esser, Birgit, Gleiter, Rolf   +2 more
openaire   +4 more sources

DFT calculation of square MoS2 nanotubes

Physica E: Low-dimensional Systems and Nanostructures, 2021
Abstract This paper present computational study on molybdenum disulfide (MoS2 ) nanotubes with square cross sections in order to elucidate the growth mechanism and properties of experimentally synthesized nanotubes. The results show that these square nanotubes have strain energies lower than the traditional cylinder ones in the small-diameter region.
Manami Goto, Takashi Yanase, Takahiro Tamura, Mengting Weng, Ichiro Yamane, Taro Nagahama, Toshihiro Shimada, Meiqi Zhang   +7 more
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Whither the density in DFT calculations?

Science, 2017
Theoretical Chemistry The continuing development of density functional theory (DFT) has greatly expanded the size and complexity of molecules amenable to computationally tractable simulation. The conventional metric of success for new functionals has been the accuracy of their calculated energies.
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Vibrational spectra and DFT calculations of PPV-oligomers

Journal of Molecular Structure, 2003
The first two members of the p-phenylenevinylene- oligomer family (i. e. 1, 4-distyrylbenzene [DSB] and 4, 4'-distyrylstilbene [DSS]) were synthesized and their infrared and Raman spectra recorded and empirically assigned. Molecular geometries were optimized for the planar point group (C2h) by the density functional theory (DFT) method using the B3LYP ...
U. Stalmach, H. Meier, Roland Mitrić, Zlatko Meić, Tomica Hrenar   +4 more
openaire   +3 more sources