Results 251 to 260 of about 305,413 (295)

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   +3 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.
Meiqi Zhang, Mengting Weng, Takahiro Tamura, Manami Goto, Ichiro Yamane, Takashi Yanase, Taro Nagahama, Toshihiro Shimada   +7 more
openaire   +1 more source

Synthesis and DFT calculations of spirooxaphosphirane complexes

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'.
Carolin, Albrecht, Eva, Schneider, Marianne, Engeser, Gregor, Schnakenburg, Arturo, Espinosa, Rainer, Streubel   +5 more
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Predicting ¹³C NMR Spectra by DFT Calculations

The Journal of Physical Chemistry A, 2003
13C chemical shifts and nJCH coupling constants have been determined both experimentally (by means of J-resolved NMR spectroscopy) and theoretically (by DFT calculations) for a series of organic molecules. With the exception of halogen-bonded carbon nuclei, a good correlation is observed between experimental and calculated data.
BAGNO, ALESSANDRO, RASTRELLI, FEDERICO, SAIELLI G.   +2 more
openaire   +3 more sources

Effective Core Potentials for DFT Calculations

The Journal of Physical Chemistry, 1995
Effective core potentials have been generated for Ti and Ni using atomic density functional theory (DFT) wave functions within the local density approximation. We find that these effective potentials give good agreement between all-electron and valence-electron calculations in TiF{sub 4} and Ni(CO){sub 4} for both the local-density (S-VWN) and the ...
Thomas V. Russo, Richard L. Martin, P. Jeffrey Hay   +2 more
openaire   +1 more source

Assessing calculated DFT properties

Science, 2014
Catalysis Density functional theory (DFT) is now widely used to calculate molecular and material properties. DFT's reliability is usually assessed by comparison with experimental values and higher-level theoretical methods. Medford et al. used the BEEF-vdW, an exchange-correlation density functional tailored for surface chemistry, and looked at ...
openaire   +1 more source

DFT Calculation of the Solid Acidity

2010
Density functional theory (DFT) is applied to calculate the ammonia desorption energies on zeolites with various framework types and Y zeolites with various exchange cations. The calculated desorption energy is in good agreement with the ammonia IRMS-TPD measurements. Relationships between the acid strength and geometric parameters are found.
Miki Niwa, Naonobu Katada, Kazu Okumura
openaire   +1 more source

MP2, DFT and ab initio calculations on thioxanthone

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
Density functional theory (DFT), HF and MP2 calculations have been carried out to investigate thioxanthone molecule using the standard 6-31+G(d,p) basis set. The results of MP2 calculations show a butterfly structure for thioxanthone. The calculated results show that the predicted geometry can well reproduce the structural parameters.
Alireza Salimi, Beni, Alireza Najafi, Chermahini, Hashem, Sharghi, Setareh Mirzaei, Monfared   +3 more
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DFT calculation–assisted stereo‐structural assignment of arundifungin

Chirality, 2019
AbstractArundifungin (1) has been reported as a potent antifungal agent against Candida and Aspergillus spp; however, only its planar structure has been disclosed. This paper describes the assignment of the relative and absolute configuration of 1, which includes (a) determination of the relative configuration of the ABCD polycyclic ring moiety on the ...
Mami Nishiyama, Akio Tonouchi, Hayato Maeda, Masaru Hashimoto   +3 more
openaire   +2 more sources

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 ...
Hrenar, Tomica, Mitrić, R., Meić, Zlatko, Meier, H., Stalmach, U.   +4 more
openaire   +2 more sources