ARTICLE
|
doi:10.20944/preprints201812.0173.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile; X-ray diffraction; DFT; molecular orbital calculations; fluorescence; docking; nNOS; fluorescent ligand
Online: 14 December 2018 (11:41:20 CET)
ARTICLE
|
doi:10.20944/preprints201812.0020.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
coordination compounds; coordination polymers; copper; thiocyanate; crystal Structure; DFT calculations
Online: 3 December 2018 (10:02:16 CET)
ARTICLE
|
doi:10.20944/preprints201712.0173.v4
Subject:
Computer Science And Mathematics,
Analysis
Keywords:
Fourier transform; Fourier series; DTFT; DFT; generalized functions; tempered distributions; Schwartz functions; Poisson Summation Formula; discretization; periodization
Online: 21 November 2018 (11:09:28 CET)
ARTICLE
|
doi:10.20944/preprints201809.0547.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
ice X; vibrational spectrum; first-principles DFT; Raman scattering; IR absorption
Online: 27 September 2018 (13:25:06 CEST)
ARTICLE
|
doi:10.20944/preprints201809.0532.v1
Subject:
Chemistry And Materials Science,
Electrochemistry
Keywords:
metal doping; nickel-based catalyst; transition metals; synthesis; hydrogen oxidation reaction; exchange current density; alkaline medium; DFT; hydrogen binding energy; hydroxide binding energy
Online: 27 September 2018 (04:59:46 CEST)
ARTICLE
|
doi:10.20944/preprints201809.0176.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
formamide; silica; IR-spectroscopy; DFT
Online: 10 September 2018 (14:36:02 CEST)
ARTICLE
|
doi:10.20944/preprints201808.0552.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
antiferromagnetism; spintronics; electronic transport; DFT; ab initio calculations
Online: 31 August 2018 (15:55:42 CEST)
ARTICLE
|
doi:10.20944/preprints201806.0110.v2
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Pb(II)-BHA; lead chemistry; metal-organic collectors; DFT calculation; surface activation
Online: 25 July 2018 (05:29:34 CEST)
COMMUNICATION
|
doi:10.20944/preprints201807.0221.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
N14; N18; density functional theory (DFT); high energy; stability
Online: 13 July 2018 (03:35:47 CEST)
ARTICLE
|
doi:10.20944/preprints201807.0175.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
copper-catalysed; enantioselective; DFT
Online: 10 July 2018 (11:54:41 CEST)
ARTICLE
|
doi:10.20944/preprints201806.0477.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
radicals; exchange coupling; cross-coupling; broken symmetry DFT; EPR spectroscopy; X-ray crystallography; redox chemistry
Online: 28 June 2018 (15:32:47 CEST)
ARTICLE
|
doi:10.20944/preprints201806.0423.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
DFT; periodic simulations; amorphous minerals; physico-chemical properties; super-cell
Online: 26 June 2018 (13:10:49 CEST)
ARTICLE
|
doi:10.20944/preprints201806.0418.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
ice XIV; vibrational spectrum; hydrogen bond; CASTEP, first-principles; DFT
Online: 26 June 2018 (12:44:03 CEST)
ARTICLE
|
doi:10.20944/preprints201804.0364.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
palladium; catalysts; hydrogenation; kinetics; DFT
Online: 27 April 2018 (16:18:05 CEST)
ARTICLE
|
doi:10.20944/preprints201803.0116.v1
Subject:
Chemistry And Materials Science,
Chemical Engineering
Keywords:
oxazole-triazole; inhibition corrosion; mild steel; EIS; DFT
Online: 15 March 2018 (05:10:29 CET)
ARTICLE
|
doi:10.20944/preprints201801.0260.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Acylhydrazone; Pyrazole; X-ray crystallography; DFT/B3LYP; Catecholase activity
Online: 28 January 2018 (12:44:49 CET)
SHORT NOTE
|
doi:10.20944/preprints201703.0158.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
au(I) dithiocarbamate and phosphine complex; Raman spectroscopy; Single crystal X-ray diffraction; DFT calculations
Online: 20 March 2017 (10:00:42 CET)
ARTICLE
|
doi:10.20944/preprints201701.0029.v2
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
electron transfer; Marcus equation; enzymatic fuel cell; hydrogen oxidation; electrode adsorption; DFT; bioelectrochemistry
Online: 9 January 2017 (02:49:00 CET)
ARTICLE
|
doi:10.20944/preprints201701.0031.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
TFT; complexes; luminescent; synthesis; Density functional theory (DFT)-computation
Online: 6 January 2017 (09:47:23 CET)
ARTICLE
|
doi:10.20944/preprints201612.0109.v1
Online: 21 December 2016 (10:15:53 CET)
ARTICLE
|
doi:10.20944/preprints201605.0002.v1
Online: 11 May 2016 (07:42:45 CEST)