Wed, 17 April 2019
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Preprint REVIEW Download: 17| View: 96| Comments: 0 | doi:10.20944/preprints201904.0201.v1
Subject: Chemistry, General & Theoretical Chemistry; systems chemistry; systems protobiology; molecular dynamics; GARD; lipid world; micelle; origin of life
Online: 17 April 2019 (11:29:27 CEST)
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Thu, 11 April 2019
Preprint REVIEW Download: 50| View: 118| Comments: 0 | doi:10.20944/preprints201904.0140.v1
Subject: Chemistry, General & Theoretical Chemistry; waste cooking oils; plasticizers; syngas; volatile organic compounds
Online: 11 April 2019 (10:32:33 CEST)
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Tue, 26 February 2019
Preprint ARTICLE Download: 32| View: 133| Comments: 0 | doi:10.20944/preprints201902.0237.v1
Subject: Chemistry, General & Theoretical Chemistry; PCTA/PT/DTs; formation mechanism; radical/molecule coupling; density functional theory; rate constant
Online: 26 February 2019 (11:29:37 CET)
Fri, 1 February 2019
Preprint ARTICLE Download: 118| View: 606| 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: 104| View: 591| 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: 57| View: 149| 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: 25| View: 88| 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: 30| View: 85| 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: 126| View: 271| 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: 139| View: 188| 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: 130| View: 109| 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: 138| View: 156| 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: 220| View: 249| 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: 184| View: 256| 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: 173| View: 172| 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: 278| View: 301| 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: 360| View: 407| 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: 272| View: 336| 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: 259| View: 292| 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: 458| View: 497| 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: 957| View: 722| 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: 346| View: 562| 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: 594| View: 763| 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: 649| View: 809| 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: 750| View: 839| 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: 926| View: 826| 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: 754| View: 930| 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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