Thu, 30 August 2018
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Preprint ARTICLE Download: 94| View: 156| 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 (16:43:53 CEST)
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Tue, 31 July 2018
Preprint REVIEW Download: 103| View: 102| 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 (07:39:04 CEST)
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Wed, 4 July 2018
Preprint ARTICLE Download: 117| View: 142| 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 (12:46:45 CEST)
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Sun, 27 May 2018
Preprint ARTICLE Download: 188| View: 233| 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 (15:09:22 CEST)
Thu, 10 May 2018
Preprint ARTICLE Download: 167| View: 244| Comments: 0| doi:10.20944/preprints201805.0172.v1
Subject: Chemistry, General & Theoretical Chemistry; QTAIM; alkaline earth metals; theoretical electron densities.
Online: 10 May 2018 (18:32:42 CEST)
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Wed, 2 May 2018
Preprint ARTICLE Download: 150| View: 161| 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 (10:46:43 CEST)
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Thu, 26 April 2018
Preprint ARTICLE Download: 235| View: 273| Comments: 0| doi:10.20944/preprints201804.0344.v1
Subject: Chemistry, General & Theoretical Chemistry; Chevron-Phillips; chromium; trimerization; polymerization; reaction pathway
Online: 26 April 2018 (18:55:12 CEST)
Thu, 15 March 2018
Preprint ARTICLE Download: 281| View: 394| Comments: 0| doi:10.20944/preprints201803.0118.v1
Subject: Chemistry, General & Theoretical Chemistry; machine learning; biochemistry; QSAR; molecules; neural networks
Online: 15 March 2018 (07:37:58 CET)
Mon, 8 January 2018
Preprint ARTICLE Download: 257| View: 327| 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 (13:12:25 CET)
Tue, 19 December 2017
Preprint ARTICLE Download: 242| View: 285| 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 (08:05:38 CET)
Thu, 28 September 2017
Preprint ARTICLE Download: 353| View: 483| 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 (05:13:48 CEST)
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Mon, 5 June 2017
Preprint ARTICLE Download: 917| View: 711| 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 (07:16:39 CEST)
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Tue, 23 May 2017
Preprint ARTICLE Download: 335| View: 556| 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 (10:54:22 CEST)
Fri, 5 May 2017
Preprint ARTICLE Download: 559| View: 740| Comments: 0| doi:10.20944/preprints201705.0047.v1
Subject: Chemistry, General & Theoretical Chemistry; azo-compound; antimicrobial; synthesis; QSAR.
Online: 5 May 2017 (15:38:51 CEST)
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Mon, 9 January 2017
Preprint ARTICLE Download: 635| View: 805| 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 (03:49:00 CET)
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Wed, 21 December 2016
Preprint ARTICLE Download: 725| View: 826| Comments: 0| doi:10.20944/preprints201612.0109.v1
Subject: Chemistry, General & Theoretical Chemistry; acrolein; Au Cluster; DFT
Online: 21 December 2016 (11:15:53 CET)
Thu, 24 November 2016
Preprint ARTICLE Download: 884| View: 810| Comments: 0| doi:10.20944/preprints201611.0118.v1
Subject: Chemistry, General & Theoretical Chemistry; M-polynomial; Zagreb polynomial; topological index; network
Online: 24 November 2016 (02:53:31 CET)
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Tue, 23 August 2016
Preprint ARTICLE Download: 737| View: 906| 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 (14:33:27 CEST)
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