Fri, 1 February 2019
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Preprint ARTICLE Download: 39| View: 555| Comments: 9 | doi:10.20944/preprints201902.0013.v1
Subject: Chemistry, General & Theoretical Chemistry; Heavy metal; Agricultural waste; Low-cost adsorbent; Wastewater; Toxicity
Online: 1 February 2019 (10:33:23 CET)
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Thu, 24 January 2019
Preprint ARTICLE Download: 61| View: 565| Comments: 0 | doi:10.20944/preprints201901.0251.v1
Subject: Chemistry, General & Theoretical Chemistry; single atom; chemistry foundations; chemistry methodology; Bose-Einstein condensate; chemistry and physics
Online: 24 January 2019 (10:07:29 CET)
Thu, 10 January 2019
Preprint ARTICLE Download: 36| View: 133| Comments: 0 | doi:10.20944/preprints201901.0097.v1
Subject: Chemistry, General & Theoretical Chemistry; 2-Hydroxypropyl-β-cyclodextrin (HPβCD); Replica exchange molecular dynamics (REMD); Conformational change; Cavity self-closure
Online: 10 January 2019 (11:43:44 CET)
Mon, 10 December 2018
Preprint ARTICLE Download: 10| View: 71| Comments: 0 | doi:10.20944/preprints201812.0101.v1
Subject: Chemistry, General & Theoretical Chemistry; Vibrational spectroscopy; Matched filter; Signal processing; Density functional theory; Anharmonicity
Online: 10 December 2018 (12:41:14 CET)
Sun, 2 December 2018
Preprint REVIEW Download: 13| View: 71| Comments: 0 | doi:10.20944/preprints201810.0653.v3
Subject: Chemistry, General & Theoretical Chemistry; automated algorithm; molecular dynamics; graph theory; statistical rate theory; kinetics simulations
Online: 2 December 2018 (09:39:19 CET)
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Fri, 30 November 2018
Preprint ARTICLE Download: 108| View: 247| Comments: 0 | doi:10.20944/preprints201811.0627.v1
Subject: Chemistry, General & Theoretical Chemistry; chemical space; chemical data set; chemoinformatics; consensus diversity plot; drug discovery; molecular diversity; visualization
Online: 30 November 2018 (10:06:15 CET)
Thu, 30 August 2018
Preprint ARTICLE Download: 121| View: 171| Comments: 0 | doi:10.20944/preprints201808.0532.v1
Subject: Chemistry, General & Theoretical Chemistry; MDR transporters; MATE family; NorM; MD simulation; loops; sodium ions
Online: 30 August 2018 (14:43:53 CEST)
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Tue, 31 July 2018
Preprint REVIEW Download: 117| View: 106| Comments: 0 | doi:10.20944/preprints201807.0606.v1
Subject: Chemistry, General & Theoretical Chemistry; protein-DNA interactions; facilitated diffusion; protein target search; discrete-state stochastic models
Online: 31 July 2018 (05:39:04 CEST)
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Wed, 4 July 2018
Preprint ARTICLE Download: 128| View: 150| Comments: 0 | doi:10.20944/preprints201807.0069.v1
Subject: Chemistry, General & Theoretical Chemistry; quantum mechanics/molecular mechanics; molecular dynamics; adaptive QM/MM; condensed matter; solvation
Online: 4 July 2018 (10:46:45 CEST)
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Sun, 27 May 2018
Preprint ARTICLE Download: 206| View: 242| Comments: 0 | doi:10.20944/preprints201805.0380.v1
Subject: Chemistry, General & Theoretical Chemistry; molecular dynamics simulation; biophenols; natural compounds; amyloid fibrils; Alzheimer’s disease; ligand-protofiber interactions
Online: 27 May 2018 (13:09:22 CEST)
Thu, 10 May 2018
Preprint ARTICLE Download: 173| View: 252| Comments: 0 | doi:10.20944/preprints201805.0172.v1
Subject: Chemistry, General & Theoretical Chemistry; QTAIM; alkaline earth metals; theoretical electron densities.
Online: 10 May 2018 (16:32:42 CEST)
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Wed, 2 May 2018
Preprint ARTICLE Download: 160| View: 165| Comments: 0 | doi:10.20944/preprints201805.0018.v1
Subject: Chemistry, General & Theoretical Chemistry; electron charge shifts; tetrel bond; hydrogen bond; π-electrons as Lewis bases; σ-hole
Online: 2 May 2018 (08:46:43 CEST)
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Thu, 26 April 2018
Preprint ARTICLE Download: 259| View: 286| Comments: 0 | doi:10.20944/preprints201804.0344.v1
Subject: Chemistry, General & Theoretical Chemistry; Chevron-Phillips; chromium; trimerization; polymerization; reaction pathway
Online: 26 April 2018 (16:55:12 CEST)
Thu, 15 March 2018
Preprint ARTICLE Download: 325| View: 401| Comments: 0 | doi:10.20944/preprints201803.0118.v1
Subject: Chemistry, General & Theoretical Chemistry; machine learning; biochemistry; QSAR; molecules; neural networks
Online: 15 March 2018 (06:37:58 CET)
Mon, 8 January 2018
Preprint ARTICLE Download: 265| View: 333| Comments: 0 | doi:10.20944/preprints201801.0069.v1
Subject: Chemistry, General & Theoretical Chemistry; meta-aminobenzoic acid; solvation; aggregation; polymorphism; atomistic simulations
Online: 8 January 2018 (12:12:25 CET)
Tue, 19 December 2017
Preprint ARTICLE Download: 251| View: 290| Comments: 0 | doi:10.20944/preprints201712.0130.v1
Subject: Chemistry, General & Theoretical Chemistry; liquid viscosity; activity coefficient at infinite dilution; group-additivity method
Online: 19 December 2017 (07:05:38 CET)
Thu, 28 September 2017
Preprint ARTICLE Download: 409| View: 493| Comments: 0 | doi:10.20944/preprints201709.0141.v1
Subject: Chemistry, General & Theoretical Chemistry; purine and рyrimidine bases; donor/acceptor properties; quantum-chemical calculations; frontier levels; middle energy gap; parameter φ
Online: 28 September 2017 (03:13:48 CEST)
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Mon, 5 June 2017
Preprint ARTICLE Download: 946| View: 719| Comments: 0 | doi:10.20944/preprints201706.0022.v1
Subject: Chemistry, General & Theoretical Chemistry; HPPD inhibitors; pharmacophore model; molecule docking; HipHop model; virtual screening; ChemDiv
Online: 5 June 2017 (05:16:39 CEST)
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Tue, 23 May 2017
Preprint ARTICLE Download: 340| View: 560| Comments: 0 | doi:10.20944/preprints201705.0169.v1
Subject: Chemistry, General & Theoretical Chemistry; enthalpy of vaporization; enthalpy of sublimation; enthalpy of solvation; entropy of fusion; total phase-change entropy; tpc entropy; group-additivity method
Online: 23 May 2017 (08:54:22 CEST)
Fri, 5 May 2017
Preprint ARTICLE Download: 575| View: 755| Comments: 0 | doi:10.20944/preprints201705.0047.v1
Subject: Chemistry, General & Theoretical Chemistry; azo-compound; antimicrobial; synthesis; QSAR.
Online: 5 May 2017 (13:38:51 CEST)
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Mon, 9 January 2017
Preprint ARTICLE Download: 640| View: 807| Comments: 0 | doi:10.20944/preprints201701.0029.v2
Subject: Chemistry, General & Theoretical Chemistry; electron transfer; Marcus equation; enzymatic fuel cell; hydrogen oxidation; electrode adsorption; DFT; bioelectrochemistry
Online: 9 January 2017 (02:49:00 CET)
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Wed, 21 December 2016
Preprint ARTICLE Download: 735| View: 836| Comments: 0 | doi:10.20944/preprints201612.0109.v1
Subject: Chemistry, General & Theoretical Chemistry; acrolein; Au Cluster; DFT
Online: 21 December 2016 (10:15:53 CET)
Thu, 24 November 2016
Preprint ARTICLE Download: 906| View: 821| Comments: 0 | doi:10.20944/preprints201611.0118.v1
Subject: Chemistry, General & Theoretical Chemistry; M-polynomial; Zagreb polynomial; topological index; network
Online: 24 November 2016 (01:53:31 CET)
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Tue, 23 August 2016
Preprint ARTICLE Download: 748| View: 925| Comments: 0 | doi:10.20944/preprints201608.0198.v1
Subject: Chemistry, General & Theoretical Chemistry; huperzine A-AChE; molecular docking; intermolecular interaction; quantum chemical calculation; charge density distribution; atomic charges; dipole moment; electrostatic potential; toxicity analysis
Online: 23 August 2016 (12:33:27 CEST)
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