Mon, 10 December 2018
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Preprint ARTICLE Download: 1| View: 12| Comments: 0
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: 3| View: 59| 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: 36| View: 152| 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: 109| View: 165| 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: 114| View: 105| 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: 123| View: 143| 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: 201| View: 235| 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: 172| View: 246| 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: 153| View: 162| 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: 250| View: 276| 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: 299| View: 395| 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: 262| View: 330| 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: 248| View: 288| 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: 376| View: 485| 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: 929| View: 718| 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: 337| View: 558| 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: 570| View: 749| 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: 638| 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: 731| View: 834| 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: 896| View: 816| 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: 745| View: 918| 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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