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2018.12.20 - gemrxiv output.txt
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2018.12.20 - gemrxiv output.txt
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991 results for ChemRxiv in total, 580 will be cut.
Cleaned data has 411 entries.
----- ---- ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- --- ---------- --------- -------
688 36 Impact of surface hydroxylation in MgO-/SnO-nanocluster modified TiO2 anatase (101) composites on visible light absorption, charge separation and reducibility. 434 2017-10-12 0.0829493 5447101
504 31 Protonated nucleobases are not fully ionized and may form stable base pairs in the crystalline state 373 2017-12-12 0.0831099 5688685
845 37 Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics 441 2017-10-05 0.0839002 5469241
674 37 pH-Dependent Cooperativity and Existence of a Dry Molten Globule in the Folding of a Miniprotein BBL 430 2017-10-16 0.0860465 5496916
634 30 Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges. 337 2018-01-17 0.0890208 5793996
455 31 Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots 290 2018-03-05 0.106897 5944273
487 42 Robust operation of mesoporous antireflective coatings under variable ambient conditions 380 2017-12-05 0.110526 5662372
858 54 Mesoscopic gelation of chitosan and genipin at below critical concentrations 421 2017-10-25 0.128266 5487172
685 45 Diazonium-functionalized thin films from the spontaneous reaction of p-phenylenebis(diazonium) salts 328 2018-01-26 0.137195 5827758
801 52 Peptidomics analysis of potato protein hydrolysates: post-translational modifications and peptide hydrophobicity 379 2017-12-06 0.137203 5664853
440 42 Synthetic Analogs of the Snail Toxin 6-Bromo-2-Mercaptotryptamine Dimer (BrMT) Reveal That Lipid Bilayer Perturbation Does Not Underlie Its Modulation of Voltage-Gated Potassium Channels 302 2018-02-21 0.139073 5908276
367 33 Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions 234 2018-04-30 0.141026 6199280
468 46 A Versatile AuNP Synthetic Platform for Decoupled Control of Size and Surface Composition 322 2018-02-01 0.142857 5844267
629 55 Nanowire Transfer Enabled by Incomplete Wetting and Mechanical Tearing for Low-Cost Flexible Bactericidal Surfaces withMulti-Scale Superhydrophobicity 380 2017-12-05 0.144737 5662201
431 44 Raman Signal Enhancement by Quasi-Fractal Geometries of Gold Nanoparticles 295 2018-02-28 0.149153 5930314
563 60 Photodissociation Mass Spectrometry Accurately Localizes Sites of Backbone Deuteration in Peptides 401 2017-11-14 0.149626 5594314
620 58 Ferromagnetic Resonance Biosensor for Homogeneous and Volumetric Detection of DNA 380 2017-12-05 0.152632 5662315
461 45 Small-Molecule (Micro)arrays for Sensitive Multiplex Metabolites Detection by Surface Plasmon Resonance Imaging 294 2018-03-01 0.153061 5930644
664 73 How toxicity of nanomaterials towards different species could be simultaneously evaluated: Novel multi-nano-read-across approach 476 2017-08-31 0.153361 5327677
791 63 Combined UV-Vis-absorbance and Reflectance Spectroscopy Study of Dye Transfer Kinetics in Aqueous Mixtures of Surfactants 409 2017-11-06 0.154034 5571553
338 37 Identification of Key Proteins Associated with Myocardial Infarction using Bioinformatics and Systems Biology 238 2018-04-26 0.155462 6185339
260 32 Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles – a Patchy-Protein Model 204 2018-05-30 0.156863 6384065
552 61 Ion-Ion interactions affect (re)folding dynamics of ubiquitin ions in the gas phase. Distinct folding intermediates formed via charge-reduction pathways 377 2017-12-08 0.161804 5678872
737 67 Activity enhancement of platinum oxygen-reduction electrocatalysts using ion-beam induced defects 414 2017-11-01 0.161836 5554159
665 71 Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux Pump 430 2017-10-16 0.165116 5496907
2135 63 Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding 380 2017-12-05 0.165789 5662351
504 51 Characterization of Protease-Activated Receptor (PAR) Ligands: Parmodulins Are Reversible Allosteric Inhibitors of PAR1-Driven Calcium Mobilization in Endothelial Cells 302 2018-02-21 0.168874 5907394
1087 78 Co-planar two-dimensional Metal-Insulator-Semiconductor Capacitor: Numerical study of the device electrostatics. 461 2017-09-15 0.169197 5398000
1220 71 Electron density and electrostatic potential-based characteristics of molecular plasmons in polyacenes 419 2017-10-27 0.169451 5539816
539 46 Stability of Adsorbed Water on TiO2-TiN Interfaces. A First Principles and Ab Initio Thermodynamics Investigation. 269 2018-03-26 0.171004 6022241
584 79 Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67 461 2017-09-15 0.171367 5401951
464 63 Enhanced-Fluorescence of a Dye on DNA- assembled Gold Nano-Dimers Discriminated by Lifetime Correlation Spectroscopy 358 2017-12-27 0.175978 5728446
594 67 pH-mediated molecular differentiation for fluorimetric quantification of chemotherapeutic drugs in human plasma 380 2017-12-05 0.176316 5662462
333 34 Rapid, Non-Toxic Synthesis of Beta Zeolites 192 2018-06-11 0.177083 6432155
768 81 First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor 449 2017-09-27 0.180401 5439880
404 54 Structural Insights of Four Thermal Dissolution Products of a Lignite by Using In-Source Collision-Activated Dissociation Mass Spectrometry 297 2018-02-26 0.181818 5923846
1178 87 Kinetic assessment of the simultaneous hydrodesulfurization of dibenzothiophene and the hydrogenation of diverse polyaromatic structures 469 2017-09-07 0.185501 5373340
564 87 Quasi-linear dependence of Coulomb forces on coupling strength parameter in the non-relativistic electronic Schrödinger equation and its consequences in Hund’s rule, Mølle -Plesset perturbation- , virial - , Hohenberg-Kohn - and Koopmans theorem 469 2017-09-07 0.185501 5371507
769 87 Mapping the “Extra Solvent Power, ESP” of Ionic Liquids for Monomers, Polymers and Globular Nanoparticles 465 2017-09-11 0.187097 5384293
571 80 Removal of Mercury from Simulated Flue Gas Desulfurization Wastewater using Functionalized Silica 426 2017-10-20 0.187793 5514193
585 53 Designing Stability into Thermally Reactive Plumbylenes 282 2018-03-13 0.187943 5972863
553 90 Generalization of Brillouin theorem for the non-relativistic electronic Schrödinger equation in relation to coupling strength parameter, and its consequences in single determinant basis sets for configuration interactions 469 2017-09-07 0.191898 5371498
516 54 Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal-Organic Framework Zn2(dobpdc) 272 2018-03-23 0.198529 6020006
582 67 Extended electric power sources 336 2018-01-18 0.199405 5797971
1849 76 The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit 374 2017-12-11 0.203209 5597905
676 77 Systematic Investigation of Functional Ligands for Colloidal Stable Upconversion Nanoparticles 371 2017-12-14 0.207547 5701156
724 76 Solar Synthesis of Limonene Epoxide 366 2017-12-19 0.20765 5712217
683 77 Improving the engine power of a catalytic Janus-sphere micromotor by roughening its surface 370 2017-12-15 0.208108 5702659
382 51 Fabrication of Conductive Textile via Chemical Oxidative Polymerization of Aniline on Polyester Cloth 245 2018-04-19 0.208163 6154757
392 62 Insights in Catalytic Denitrogenation and Deoxygenation on Whole Molecules and Aromatic Cores of Dongming Coal in Four Solvents by Using Ion-Source Collision-Activated Dissociation Mass Spectrometry 297 2018-02-26 0.208754 5923852
696 95 Tandem Mass Spectrometric Evaluation of Core Structures of Aromatic Compounds after Catalytic Deoxygenation 453 2017-09-23 0.209713 5410807
688 97 On the reliability of volume-based thermodynamics for inorganic-organic salts and coordination compounds with uncharged ligands 461 2017-09-15 0.210412 5393947
582 56 Palladium and platinum 2,4-cis-amino azetidine and related complexes 258 2018-04-06 0.217054 6104054
763 100 Implanted chemical sensors for functional radiography 454 2017-09-22 0.220264 5426023
669 85 Bond-length distributions for ions bonded to oxygen: Results for the non-metals and discussion of lone-pair stereoactivity and the polymerization of PO4 380 2017-12-05 0.223684 5410918
645 105 A minimalist approach to protein identification 469 2017-09-07 0.223881 5375101
536 60 Size Tunable Synthesis and Surface Chemistry of Metastable TiO2-Bronze Nanocrystals 266 2018-03-29 0.225564 6057431
2075 75 Adaptive parallelism with RMI: Idle high-performance computing resources can be completely avoided. 331 2018-01-23 0.226586 5809848
509 105 On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates 461 2017-09-15 0.227766 5393953
508 105 Relativistic contribution: an electronic explanation to the thermal disproportionation of PtF5 461 2017-09-15 0.227766 5393950
713 78 A Novel UV-C/XOH(X=Na or K) Based Highly Alkaline Advanced Oxidation Process (HA-AOP) for Degradation of Emerging Micropollutants 342 2018-01-12 0.22807 5777379
722 87 Bond-length distributions for ions bonded to oxygen: Metalloids and post-transition metals 380 2017-12-05 0.228947 5410921
906 87 Phase behaviour and applications of a binary liquid-liquid mixture of methanol and a thermotropic liquid crystal 380 2017-12-05 0.228947 5662474
528 49 Structure and Dynamics of Water Confined in Imogolite Nanotubes 213 2018-05-21 0.230047 6287810
371 75 Chemical and Physical Properties of FSC Cigarette Papers and Physical Properties of the Cigarettes They Were Taken From: Results From a Small Product Survey of Cigarette Brand-Styles Sold in the USA 325 2018-01-29 0.230769 5830641
1868 63 Activation of CO2 at Chromia-Nanocluster-Modified Rutile and Anatase TiO2 269 2018-03-26 0.234201 6025658
541 61 Can Gold Nanoparticles Aid Electrophoretic Detection of Sulphur in Biomolecules? Development of Gold-PAGE 259 2018-04-05 0.235521 6086531
299 58 Gene Set Enrichment Analysis (GSEA) of Upregulated Genes in Cocaine Addiction Reveals miRNAs as Potential Therapeutic Agents 241 2018-04-23 0.240664 6167930
590 78 Programmable in vitro Co-Encapsidation of Guest Proteins Inside Protein Nanocages 322 2018-02-01 0.242236 5844393
1406 110 Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers 448 2017-09-28 0.245536 5446564
263 44 Reactive Nanopattern in a Triple Structured Bio-Inspired Honeycomb Film as a Clickable Platform 178 2018-06-25 0.247191 6668189
1968 94 Theoretical analysis of ammoniaborane and alkylammoniaborane at the solid state 380 2017-12-05 0.247368 5660821
1131 104 Junction potentials bias measurements of ion exchange membrane permselectivity 420 2017-10-26 0.247619 5497099
383 79 Effect of Hydrated Metal Salts on the Coordination Product of Cobalt(II) halide and PNP Type Ligand, 2,6-bis(di-tertbutylphosphinomethyl) pyridine 318 2018-02-05 0.248428 5851701
624 56 Nitroxyl Modified Tobacco Mosaic Virus as a Metal-Free High-Relaxivity MRI and EPR Active Superoxide Sensor 224 2018-05-10 0.25 6241913
707 95 Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models 380 2017-12-05 0.25 5661757
697 106 Molecular level investigation of the role of peptide interactions in the glyphosate analytics 423 2017-10-23 0.250591 5519074
490 58 Aluminum Dihydride Complexes and their Unexpected Application in Atomic Layer Deposition of Titanium Carbonitride Films 231 2018-05-03 0.251082 6213851
2180 113 Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions 449 2017-09-27 0.25167 5435935
4205 125 Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory 491 2017-08-16 0.254582 5313478
403 98 Detection Limit for Optically Sensing Specific Protein Interactions in Free-solution 384 2017-12-01 0.255208 5657218
242 45 Relationships Between Step and Cumulative PMI and E-factors: Implications on Estimating Material Efficiency With Respect to Charting Synthesis Optimization Strategies 176 2018-06-27 0.255682 6686729
1637 103 Three-Dimensional Printing of Ellipsoidal Structures Using Mercury 401 2017-11-14 0.256858 5592715
2537 99 Simultaneous Clicknetic Resolution Coetaneous catalytic kinetic resolution of alkynes and azides through asymmetric triazole formation 380 2017-12-05 0.260526 5663623
350 72 Protein-Protein Interaction Network Analysis and Identification of Key Players in nor-NOHA and NOHA Mediated Pathways for Treatment of Cancer through Arginase Inhibition: Insights from Systems Biology 276 2018-03-19 0.26087 5993326
1196 105 Relaxed structure of typical nitro explosives in the excited state: observation, implication and application 402 2017-11-13 0.261194 5362630
597 57 Quantitative Characterization of Molecular-Stream Separation 217 2018-05-17 0.262673 6279296
1066 127 Liquid Marble Interaction Gate for Collision-Based Computing 483 2017-08-24 0.26294 5336401
489 94 Fabrication of Fe nanowires using anodic alumina template 356 2017-12-29 0.264045 5743176
849 91 Melting of zeolitic imidazolate frameworks with different topologies: insight from first-principles molecular dynamics 344 2018-01-10 0.264535 5772954
445 86 Rhombic Fe3+ at the unpolished surface of single crystals SrTiO3 324 2018-01-30 0.265432 5831865
822 86 Well defined Au(III)-bisfluorides supported by N-ligands 324 2018-01-30 0.265432 5830779
372 60 Antimicrobial Chitosan-G-poly(AMPS-Co-AA-Co-AM)/Ground Basalt Composite Hydrogel: Synthesis and Characterization 225 2018-05-09 0.266667 6233393
1017 102 Reversible Silver Electrodeposition from Boron Cluster Ionic Liquid (BCIL) Electrolytes 380 2017-12-05 0.268421 5659576
316 49 What Conformational Isomerism and Auxetics Typify Crystalline Cellulose? 182 2018-06-21 0.269231 6634004
449 82 The Simplest Patterns of Interpenetrated Honeycomb Layers – Counter examples to the Minimal Transitivity Principle? 304 2018-02-19 0.269737 5901178
766 112 Atomistic potential for graphene and other sp2 carbon systems 415 2017-10-31 0.26988 5550313
637 78 Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy 289 2018-03-06 0.269896 5938177
656 54 The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins 198 2018-06-05 0.272727 6406886
565 77 Radiocarbon (14C) Concentration of Local Pollution in Street Trees Located at Intersections 282 2018-03-13 0.27305 5970868
871 127 Bacterial detection and differentiation via direct volatile organic compound sensing with surface enhanced Raman spectroscopy 465 2017-09-11 0.273118 5393281
752 125 Fine-tuning the Optoelectronic Properties of Borophene by Strain 457 2017-09-19 0.273523 5418727
1926 67 DFT-Assisted Design and Evaluation of Bifunctional copper(I) Catalysts for the Direct Intermolecular Addition of Aldehydes and Ketones to Alkynes 244 2018-04-20 0.27459 6163430
280 66 Three-Dimensional Chemical Mapping of OTFT on Modified Hydrophobic Flexible Polymeric Substrate by Low Energy Cs+ Ion Sputtering 240 2018-04-24 0.275 6176213
1910 68 Computational Chemoproteomics to Understand the Role of Selected Psychoactives in Treating Mental Health Indications 246 2018-04-18 0.276423 6148940
533 61 Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in Aqueous Environment 220 2018-05-14 0.277273 6264644
403 56 Design and Evaluation of Heterobivalent PAR1–PAR2 Ligands as Antagonists of Calcium Mobilization 199 2018-06-04 0.281407 6394430
379 83 Synthesis of Mesoscale, Crumpled, Reduced Graphene Oxide Roses by Water-in-Oil Emulsion Approach 293 2018-03-02 0.283276 5940799
647 82 A Blueprint for the Synthesis and Characterisation of Thin Graphene Oxide with Controlled Lateral Dimensions for Biomedicine 289 2018-03-06 0.283737 5909824
235 54 Non-Radiative Transitions in Metal-Free Octaethylporphyrin and 2-Nitrofluorene Donor-Acceptor System 189 2018-06-14 0.285714 6530570
436 83 A Surface Plasmon Resonance Based Inhibition Immunoassay for Sensitive and Selective Detection of 17β-Estradiol 290 2018-03-05 0.286207 5945005
683 110 Dark- or Light-Colored Melanins: Generating Pigments Using Fe2+ and H2O2 384 2017-12-01 0.286458 5645674
582 85 Towards Light-Regulated Living Biomaterials 296 2018-02-27 0.287162 5926381
354 75 On the Dimorphism and the Pressure-Temperature State Diagram of Racemic m-Nisoldipine, a Dihydropyridine Calcium Ion Antagonist 258 2018-04-06 0.290698 6100073
2235 100 A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions 343 2018-01-11 0.291545 5773968
470 107 Photocatalytic Activity of Phosphorene Derivatives: Coverage, Electronic, Optical and Excitonic properties 367 2017-12-18 0.291553 5709574
292 51 Biomimetic Extracellular Vesicles Embedded with Black Phosphorus for Molecular Recognition-Guided Biomineralization 174 2018-06-29 0.293103 6721553
2488 79 Statistical Force-Field for Structural Modeling Using Chemical Cross-Linking/mass Spectrometry Distance Constraints 268 2018-03-27 0.294776 6030563
738 67 Synthesis and Assembly of Designer Styrenic Diblock Polyelectrolytes 227 2018-05-07 0.295154 6223760
1518 143 Facile fabrication of marshmallow-like gels as flexible thermal insulators and liquid nitrogen retention materials: Application to a cryopreserved embryo container 483 2017-08-24 0.296066 5336200
645 111 pH-Controlled Assembly of 3D and 2D Zinc-based Metal-Organic Frameworks with Tetrazole Ligands 371 2017-12-14 0.299191 5702233
340 53 Boehmite Nanofibers as a Dispersant for Nanotubes in an Aqueous Sol 177 2018-06-26 0.299435 6652955
1031 141 Affinity of Metal Ions Incorporated Bentonite for Enantiomeric Interactions with Alanine 468 2017-09-08 0.301282 5383627
2066 144 Development and application of a highly α2,6-selective pseudosialidase 476 2017-08-31 0.302521 5336125
563 93 Effect of Infrared Light on Protein Behavior in Contact with Solid Surface 307 2018-02-16 0.302932 5896525
529 123 Atomic Level Mechanism of the White Phosphorous Demolition by Di-iodine 406 2017-11-09 0.302956 5579716
972 145 Improving the Mechanical Durability of Superhydrophobic Coating by Deposition on to a Mesh Structure 476 2017-08-31 0.304622 5356327
916 130 Understanding Energy Conversion and Loss Mechanisms in Ternary Metal Oxide Photoelectrodes: The Case of Copper Vanadate 426 2017-10-20 0.305164 5514871
806 144 What are the ranges and basis of auxeticity in the phases of cellulose microfibrils? 471 2017-09-05 0.305732 5355997
1422 121 Measuring the conductivity of very dilute electrolyte solutions, drop by drop 395 2017-11-20 0.306329 5355937
1046 129 First-Principles Analysis of the Stability of Water on the Oxidised and Reduced CuO(111) Surface 416 2017-10-30 0.310096 5545096
946 148 Degradation of high molar mass poly(ethylene glycol), poly(2-ethyl-2-oxazoline) and poly(vinyl pyrrolidone) by reactive oxygen species 476 2017-08-31 0.310924 5358079
545 131 Charge Transfer Initializes Photoexcited YOYO-1 Intramolecular Rotation and Fluorescent Quenching 421 2017-10-25 0.311164 5531038
2247 107 Toward Expanded Diversity of Host-Guest Interactions via Synthesis and Characterization of Cyclodextrin Derivatives 342 2018-01-12 0.312865 5782224
1797 143 CHEMICAL BONDS DISSOCIATION ENERGY 457 2017-09-19 0.31291 5411197
1248 149 Technique for generation of mixed frequency laser: A model study using LiAlH4 in FSMRCCSD linear response approach 476 2017-08-31 0.313025 5356237
503 93 Effect of Ethanol Treatment on Lycopene Extraction yield 297 2018-02-26 0.313131 5924140
1234 150 Anacyclamide D8P, a prenylated cyanobactin from a Sphaerospermopsis sp. cyanobacterium 479 2017-08-28 0.313152 5346739
475 103 Influence of intramolecular interactions on carbon dioxide gas adsorption capacity in Mesoporous Imine polymers 328 2018-01-26 0.314024 5826435
441 104 Non-Plasmonic SERS with Silicon: Is It Really Safe? New Insights into Opto-Thermics of Core/Shell Microbeads 330 2018-01-24 0.315152 5813979
441 100 A New Atomic Deformation Constraint Rule and Its Application 317 2018-02-06 0.315457 5857875
639 134 Fluorescence Recovery After Photobleaching in Ultrathin Polymer Films 423 2017-10-23 0.316785 5513602
782 143 Selective oxidation of glycerol to dihidroxyacetone (DHA): a comparison between neocuproine-Pd(OAc)2 based catalyst and an its dimeric form 449 2017-09-27 0.318486 5439910
575 78 A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction 244 2018-04-20 0.319672 6160142
1769 153 Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning 478 2017-08-29 0.320084 5349151
801 140 Unexpected dimeric form of 17 - hydroxylupanine - MS and crystallographic studies 436 2017-10-10 0.321101 5480422
392 66 Revision of the crystal structure of “‘bis glycine’ squarate” [Tyagi et al., RSC Adv., 2016, 6, 24565] 205 2018-05-29 0.321951 6376928
562 69 Two Faces of Hydrogen in Yttrium Hydroxyhydride: Y2H3O(OH) – a New Inorganic Chiral System with Hydridic and Protonic Hydrogens 212 2018-05-22 0.325472 6301571
557 67 Tuning Transition Metal Carbides Activity by Surface Metal Alloying: Case Study on CO2 Capture and Activation 205 2018-05-29 0.326829 6377330
602 105 CO2 and Water Activation on Ceria Nanocluster Modified TiO2 Rutile (110) 321 2018-02-02 0.327103 5845635
345 70 Is Lewis Acidity in Metal Dications Triggered by Solvent Shell Fluctuations? 211 2018-05-23 0.331754 6303710
605 108 Infrared spectral fingerprints of the toxicity effects of CH3NH3PbI3 and CH3NH3SnI3 photovoltaic perovskites 325 2018-01-29 0.332308 5830665
799 108 Using electropolymerization based doping for electro-addressable functionalization of a multielectrode array probe for nucleic acid detection 324 2018-01-30 0.333333 5818122
2462 122 Theoretical and experimental studies of palladium-catalyzed site-selective C(sp3)−H bond functionalization enabled by transient ligands 365 2017-12-20 0.334247 5717950
778 123 Sulfonyl isocyanides RSO2NC 365 2017-12-20 0.336986 5722528
757 119 Plasmonic Glasses and Films Based on Alternative Inexpensive Materials for Blocking Infrared Radiation 351 2018-01-03 0.339031 5746197
944 129 Inverse design of self-assembling Frank-Kasper phases and insights into emergent quasicrystals 380 2017-12-05 0.339474 5660545
683 110 The challenge of determining the crystal structure of epitaxial 0001 oriented sp2-BN films 323 2018-01-31 0.340557 5836059
434 84 Mobilising Ion Mobility Mass Spectrometry in a Synthetic Biology Analytics Workflow 246 2018-04-18 0.341463 6149204
2272 105 Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products 307 2018-02-16 0.34202 5891602
555 89 Initial protein unfolding events revealed by 213 nm UVPD coupled to IM-MS 258 2018-04-06 0.344961 6106112
421 85 Catalytic Ring Closing Reactions of Gold Compounds Containing Bis(phosphino)ferrocene Ligands 245 2018-04-19 0.346939 6157451
899 159 Mean bond-length variations in crystals for ions bonded to oxygen 457 2017-09-19 0.347921 5410777
553 71 First Principles Mechanistic Study of Self-Limiting Oxidative Adsorption of Remote Oxygen Plasma During the Atomic Layer Deposition of Alumina 204 2018-05-30 0.348039 6377372
2237 102 Guest-Dependent Stabilization of the Low Spin State in Spin-Crossover Metal-Organic Frameworks 293 2018-03-02 0.348123 5938228
953 131 Reversible microscale assembly of nanoparticles driven by the phase transition of a thermotropic liquid crystal 373 2017-12-12 0.351206 5691169
649 72 Porous Aluminophosphates as Adsorbents for the Separation of CO2/CH4 and CH4/N2 Mixtures – a Monte Carlo Simulation Study 205 2018-05-29 0.35122 6133346
544 129 Which model should be selected to analyze the experimental data among many adsorption kinetic models? 367 2017-12-18 0.351499 5708674
1119 165 Analytic evaluation of Coulomb integrals for one, two and three-electron distance operators 469 2017-09-07 0.351812 5371471
555 79 Catalytic Reaction Mechanism in Native and Mutant COMT from the Adaptive String Method and Mean Reaction Force Analysis. 224 2018-05-10 0.352679 6238526
945 169 Excitonic Coupled-cluster Theory: Part II, Electronic Hamiltonian 479 2017-08-28 0.352818 5330794
1030 89 Metal-Assisted Plasma Etching of Silicon: A Liquid-Free Alternative to MACE 252 2018-04-12 0.353175 6128237
307 73 The Optical Properties of Monoclinic Na3AlF6 and Na3AlF6:Mn4+ 205 2018-05-29 0.356098 6356564
793 93 Rapid Catalyst Capture Enables Metal-Free Parahydrogen-Based Hyperpolarized Contrast Agents 261 2018-04-03 0.356322 6076175
432 109 The Mce3R Regulon Is Required for 6-Azasteroid Potentiation of Anti-TB Drug Activity 304 2018-02-19 0.358553 5901226
976 137 Bond-length distributions for ions bonded to oxygen: Results for the lanthanides and actinides and discussion of the f-block contraction 380 2017-12-05 0.360526 5410924
727 124 Poly(2-ethyl-2-oxazoline-co-N-propylethylene imine)s by controlled partial reduction of poly(2-ethyl-2-oxazoline) 338 2018-01-16 0.366864 5786853
860 174 CO adsorption on graphite-like ZnO bilayers supported on Cu(111), Ag(111) and Au(111) surfaces 469 2017-09-07 0.371002 5372971
500 118 The Influence of Nanoscale Roughness on the Electrostatic Double Layer: the Shift of the Isoelectric Point of Cluster-Assembled Nanostructured Zirconia Films 316 2018-02-07 0.373418 5858538
821 102 Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field. 273 2018-03-22 0.373626 6015611
1888 172 A common mechanism links activities of butyrate in the colon 457 2017-09-19 0.376368 5414065
537 87 Synthesis of 1,2,5,6- and 1,4,5,8-Anthracenetetrone: Building Blocks for π-Conjugated Small Molecules and Polymers 231 2018-05-03 0.376623 6213701
650 127 Cytotoxicity of 2-oxazines and poly(2-oxazine)s in mouse fibroblast 337 2018-01-17 0.376855 5793990
1896 100 The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements 262 2018-04-02 0.381679 6070925
682 111 Understanding the Capacity Loss in LNMO-LTO Lithium-Ion Cells at Ambient and Elevated Temperatures 290 2018-03-05 0.382759 5944228
335 68 Distinctive Diffusion Regimes of Organic Molecules in Clays: (De)coupled Motion with Water 177 2018-06-26 0.384181 6683048
308 68 Light- or Dark-Colored, L-DOPA-Based Melanins 177 2018-06-26 0.384181 6668996
650 113 Size and Concentration Determination of Colloidal Nanocrystals by Small-Angle X-Ray Scattering 293 2018-03-02 0.385666 5942920
1080 109 Screening and characterization of ternary oxides for high temperature carbon capture 282 2018-03-13 0.386525 5563204
766 92 Tuning the Electrochemical Potential of Perfunctionalized Dodecaborate Clusters Through Vertex Differentiation 238 2018-04-26 0.386555 6187253
663 135 Photothermal Circular Dichroism Induced by Plasmon Resonances in Chiral Metamaterial Absorbers and Bolometers 346 2018-01-08 0.390173 5764671
1904 113 Remarkable Sensing Behavior of Pyrazole-based Chemosensor Towards Cu(II) Ion Detection: Synthesis, Characterization and Theoretical Investigations 289 2018-03-06 0.391003 5950327
331 86 The Metalloid Reductase of Pseudomonas Moravenis Stanleyae Conveys Nanoparticle Mediated Metalloid Tolerance 219 2018-05-15 0.392694 6267383
445 77 DFT-Assisted Design and Evaluation of Bifunctional Amine/Pyridine- Oxazoline Metal Catalysts for Additions of Ketones to Unactivated Alkenes and Alkynes 195 2018-06-08 0.394872 6394478
660 133 Unrestrictive protein modification localization and quality control for open search of mass spectra 336 2018-01-18 0.395833 5797995
809 172 Humidity Responsive Photonic Sensor based on a Carboxymethyl Cellulose Mechanical Actuator 430 2017-10-16 0.4 5492728
2802 109 Random Versus Systematic Errors in Reaction Enthalpies Computed Using Semi-empirical and Minimal Basis Set Methods 272 2018-03-23 0.400735 5809380
897 185 Transition probability approach for direct calculation of coefficients of Configuration Interaction wave function 461 2017-09-15 0.401302 5395012
395 79 Microfluidic Quantification of Yeast Surface Adhesion 196 2018-06-07 0.403061 6446432
2331 104 An open-access tool for designing drug control into engineered proteins 258 2018-04-06 0.403101 6106541
1459 179 In Operando Deconvolution of Photovoltaic and Electrocatalytic Performance in ALD TiO2 Protected Water Splitting Photocathodes 444 2017-10-02 0.403153 5441947
491 111 Mesoporous SiO2–TiO2 Epoxidation Catalysts: Tuning Surface Polarity to Improve Performance in the Presence of Water 275 2018-03-20 0.403636 6002354
495 102 Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods 251 2018-04-13 0.406375 6135389
555 163 Evidence of charge transfer to atomic and molecular adsorbates on graphitic-like ZnO/X(111) (X = Cu, Ag, Au) ultrathin films 400 2017-11-15 0.4075 5602750
783 142 Apically Dominant Mechanism for Improving Catalytic Activities of N-Doped Carbon Nanotube Arrays in Rechargeable Zinc-Air Battery 346 2018-01-08 0.410405 5764542
1277 197 Excitonic Coupled-cluster Theory: Part I, General Formalism 479 2017-08-28 0.411273 5330773
2177 177 Enhanced Grain-boundary Emission Lifetime and Additive Induced Crystal Orientation in One-Step Spin-Coated Mixed Cationic (FA/MA) Lead Perovskite Thin Films Stabilized by Zinc Iodide Doping 430 2017-10-16 0.411628 5484073
590 101 Ruthenium(II)-Catalyzed Intermolecular Cyclo(co)trimerization of 3-Halopropiolamides with Internal Alkynes 245 2018-04-19 0.412245 6157613
338 88 Non-Equilibrium Crystallization Pathways of Manganese Oxides in Aqueous Solution 212 2018-05-22 0.415094 6300959
839 148 An NBO-TS predictive approach for torquoselectivity of ring opening in 3-substituted cyclobutenes 356 2017-12-29 0.41573 5743305
287 74 Cs Retention and Diffusion in C-S-H at Different Ca/Si Ratios 177 2018-06-26 0.418079 6683010
396 73 Effect of Surface Structure on Peptide Adsorption on Soft Surfaces 174 2018-06-29 0.41954 6723929
819 200 Chitosan/PVA/Starch ternary film with Ilex paraguariensis hydroalcoholic extract as antimicrobial active package for chilly beef 471 2017-09-05 0.424628 5367157
315 76 Solar Electrochemical Thermal Process (STEP) Ammonia: Optimization of the Electrolysis Conditions 178 2018-06-25 0.426966 6667496
1847 200 Inhibition of NGLY1 inactivates the transcription factor Nrf1 and potentiates proteasome inhibitor cytotoxicity 468 2017-09-08 0.42735 5388046
931 84 Insights into the Structural Dynamics of PLGA at Terahertz Frequencies 196 2018-06-07 0.428571 6450545
2027 105 Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations 245 2018-04-19 0.428571 6155150
794 139 The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation 323 2018-01-31 0.430341 5580007
634 118 Direct Assembly of Large Area Nanoparticle Arrays 274 2018-03-21 0.430657 6008222
1193 133 Rigid and concave, 2,4-cis-substituted azetidine derivatives: A platform for asymmetric catalysis 308 2018-02-15 0.431818 5887243
1001 206 Findings on the Chemical Rotation of Light 475 2017-09-01 0.433684 5364493
915 116 A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms 267 2018-03-28 0.434457 6045422
348 83 Solid State Analysis and Theoretical Explorations on Polymorphic and Hydrate Forms of p-Hydroxybenzaldehyde Isonicotinichydrazone: Effect of Additives on Polymorphic Crystallization 191 2018-06-12 0.434555 6489425
703 207 Influence of inversion on Mg mobility and electrochemistry in spinels 476 2017-08-31 0.434874 5356042
561 94 On the Lack of Beneficial Role of Rh Towards C-C Bond Cleavage During Low Temperature Ethanol Electrooxidation on Pt-Rh Nanoalloys 216 2018-05-18 0.435185 6281264
532 107 Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free Energy Simulations 245 2018-04-19 0.436735 6157658
565 80 Enzymatic degradation of poly(butylene succinate) copolyesters synthesized with the use of Candida antarctica lipase B 183 2018-06-20 0.437158 6377555
813 102 Synthesis of carbonate esters by carboxymethylation using NaAlO2 as a highly active heterogeneous catalyst 233 2018-05-01 0.437768 6204173
841 148 Investigating the influence of aromatic moieties on the formulation of hydrophobic natural products and drugs in poly(2-oxazoline) based amphiphiles 338 2018-01-16 0.43787 5787711
410 109 Identification of Key Proteins Involved in Axon Guidance Related Disorders: A Systems Biology Approach 247 2018-04-17 0.441296 6144413
521 109 Chitin for the Replacement of Fluoropolymers in the Assembly of Electrochemical Devices 247 2018-04-17 0.441296 6146543
694 153 Synthesis of L-DOPA based pigments with different physic-chemical properties 346 2018-01-08 0.442197 5765847
441 121 Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space 273 2018-03-22 0.443223 6015848
421 95 Two Consecutive Magneto-Structural Gas-Solid Transformations with Single-Crystal Retention in Non-Porous Molecular Materials 213 2018-05-21 0.446009 6291671
457 79 Decarboxylation Reactions in a Photocatalytic Microchip 177 2018-06-26 0.446328 6683045
906 188 Simulation-based characterization of electrolyte and small molecule diffusion in oriented mesoporous silica thin films 421 2017-10-25 0.446556 5533066
1306 210 Facile Fabrication of Ultralow-Density Transparent Boehmite Nanofiber Cryogel Monoliths and Their Application in Volumetric Three-Dimensional Displays 469 2017-09-07 0.447761 5373835
407 106 Theoretical Determination of Enthalpies of Formation of Benzyloxy, Benzylperoxy, Hydroxyphenyl Radicals and Related Species in the Reaction of Toluene with the Hydroxyl Radical 233 2018-05-01 0.454936 6199304
1328 221 Exploration of Bis(Arylimidazole) Iridium Picolinate Complexes 482 2017-08-25 0.458506 5331460
640 113 Oxidase Catalysis via an Aerobically Generated Dess-Martin Periodinane Analogue 246 2018-04-18 0.45935 6149276
1369 158 An Efficient Implementation of Semi-numerical Computation of the Hartree-Fock Exchange on the Intel Phi Processor 342 2018-01-12 0.461988 5639950
976 197 C-H bond Activation/Arylation over Arene-Ruthenium(II)-picolinate Complexes: Synthesis, Structure and Catalytic Activity 426 2017-10-20 0.462441 5509120
508 128 Who Makes the Call --- and How? 274 2018-03-21 0.467153 5990998
1602 218 Explaining the magnetism of gold 461 2017-09-15 0.472885 5393944
369 116 Boosting the Performance of Iron-Phthalocyanine as Cathode Electrocatalyst for Alkaline Polymer Fuel Cells Through Edge-Closed Conjugation 245 2018-04-19 0.473469 6152435
993 99 Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation 209 2018-05-25 0.473684 6342881
797 180 Drug induced micellization into ultra-high capacity and stable curcumin nanoformulations: Comparing in vitro 2D and 3D-tumor model of triple-negative breast cancer 380 2017-12-05 0.473684 5661736
366 93 First Principles Insights into Amorphous Mg2Sn Alloy Anode for Mg-ion Batteries 195 2018-06-08 0.476923 6462887
2385 178 Application of numerical basis sets with a family of DFT methods to predict the transition states of Diels-Alder reactions: Assessing the accuracy through synchronous transit method 367 2017-12-18 0.485014 5696410
384 128 Combinatorial Alloying Improves Bismuth Vanadate Photoanodes via Reduced Monoclinic Distortion 261 2018-04-03 0.490421 6071012
636 148 Are Dispersion Corrections Accurate Outside Equilibrium? A Case Study on Benzene 300 2018-02-23 0.493333 5917114
507 112 Quantitative Image Analysis of Fractal-like Thin Films of Organic Semiconductors 227 2018-05-07 0.493392 6223610
666 113 Machine Learning Enabled Capacitance Prediction for Carbon-Based Supercapacitors 227 2018-05-07 0.497797 6222221
971 237 Dynamical Electron Correlation Within Hartree-Fock Limitation 476 2017-08-31 0.497899 5357404
566 129 A Photoactivatable α5β1-Specific Integrin Ligand 258 2018-04-06 0.5 6097688
629 102 Synthesis of a Novel Bicyclic Scaffold Inspired by the Antifungal Natural Product Sordarin 203 2018-05-31 0.502463 6394409
404 95 Simple Preparation of Cellulosic Lightweight Materials from Eucalyptus Pulp 189 2018-06-14 0.502646 6483830
665 136 Anti-proliferative Activity of N-Heterocyclic Carbenes Derived from Guanosine 269 2018-03-26 0.505576 6022919
676 155 CO2 Activation on Heterostructures of Bi2O3-Nanocluster Modified TiO2: Promoting the Critical First Step in CO2 Conversion 300 2018-02-23 0.516667 5917351
350 90 Investigation of Polyoxometalate-(Poly)pyrrole Heterogeneous Nanostructures as Cathodes for Rechargeable Magnesium-Ion Batteries 174 2018-06-29 0.517241 6716012
724 160 More Is Less: Curcumin and Paclitaxel Formulations Using Poly(2-Oxazoline) and Poly(2-Oxazine) Based Amphiphiles Bearing Linear and Branched C9 Side Chains 309 2018-02-14 0.517799 5883109
909 181 Azobenzene as a Photoregulator Covalently Attached to RNA: A Quantum Mechanics/Molecular Mechanics-Surface Hopping Dynamics Study 349 2018-01-05 0.518625 5758665
1459 163 Site-Selective C-C Modification of Proteins at Neutral pH Using Organocatalyst-Mediated Cross Aldol Ligations 314 2018-02-09 0.519108 5872461
542 135 Tailoring Metal and Insulator Contributions in Plasmonic Perfect Absorber Metasurfaces 259 2018-04-05 0.521236 6086084
600 137 The tetragonal elastic dipole Cr5+ in SrTiO3 262 2018-04-02 0.522901 5831751
464 151 Endgroup and Sidechain Functionalization of Surface-Initiated ROMP Thin Films: Progress Towards ROMP-Based Molecular Wires 287 2018-03-08 0.526132 5954518
533 122 Challenges of Connecting Chemistry to Pharmacology: Perspectives from Curating the IUPHAR/BPS Guide to PHARMACOLOGY 231 2018-05-03 0.528139 6211115
871 129 Catalytic Asymmetric Synthesis of Geminal-Dicarboxylates 244 2018-04-20 0.528689 6159335
1102 156 Development of a Protein-Ligand Extended Connectivity (PLEC) Fingerprint and Its Application for Binding Affinity Predictions. 295 2018-02-28 0.528814 5928406
1418 142 Artificial Intelligence Recognizes β-Lapachone as an Allosteric 5- Lipoxygenase Inhibitor 268 2018-03-27 0.529851 6026795
2242 136 Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom 255 2018-04-09 0.533333 6104804
1047 246 Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations 461 2017-09-15 0.533623 5401576
566 181 Study on the influence on the formation of highly ordered porous anodic aluminia membrane 337 2018-01-17 0.537092 5743170
1996 231 Distributed Representation of Chemical Fragments 426 2017-10-20 0.542254 5518798
811 130 A Synergistic LUMO Lowering Strategy Using Lewis Acid Catalysis in Water to Enable Photoredox Catalytic, Functionalizing C-C Cross-Coupling of Styrenes 238 2018-04-26 0.546218 6187232
575 97 Fine-Tuning Electronic Properties of Luminescent Pt(II) Complexes via Vertex-Differentiated Coordination of Sterically Invariant Carborane-Based Ligands 177 2018-06-26 0.548023 6670739
821 165 Alkaline Earth Metal Oxide Nanocluster Modification of Rutile TiO2 (110) Promotes Water Activation and CO2 Chemisorption 301 2018-02-22 0.548173 5909833
778 123 Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy 224 2018-05-10 0.549107 6244892
2741 158 Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal-Organic Frameworks 287 2018-03-08 0.550523 5962240
684 129 The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics 234 2018-04-30 0.551282 6199340
604 140 SERS Comparison from Au, Ag, and Au-Ag Alloys: Insights by the First Principles 253 2018-04-11 0.55336 6120962
2170 179 Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions 322 2018-02-01 0.555901 5840883
562 103 Rational Design of Gold Nanostars with Tailorable Plasmonic Properties 185 2018-06-18 0.556757 6552743
725 173 Probing Substrate Diffusion in Interstitial MOF Chemistry with Kinetic Isotope Effects 309 2018-02-14 0.559871 5883142
945 130 Exploring the “Goldilocks Zone” of Semiconducting Polymer Photocatalysts via Donor-Acceptor Interactions 232 2018-05-02 0.560345 6210110
1604 249 Atomic Layer Deposition of LiF and Lithium Ion Conducting (AlF3)(LiF)x Alloys Using Trimethylaluminum, Lithium Hexamethyldisilazide and Hydrogen Fluoride 443 2017-10-03 0.562077 5459653
702 131 A Benchmarking Approach for Routine Determination of Flow Battery Kinetics 233 2018-05-01 0.562232 6203297
1596 131 η^2 bonded Nickel(0) thiophene π-complexes - identifying the missing link in catalyst transfer polymerization 231 2018-05-03 0.5671 5758608
796 145 Bottom-up Evolution from Disks to High-Genus Polymersomes 255 2018-04-09 0.568627 6108467
533 115 Fe-N-C Artificial Enzyme: Activation of Oxygen for Dehydrogenation and Monoxygenation of Organic Substrates under Mild Condition and Cancer Therapeutic Application 199 2018-06-04 0.577889 6427643
2686 178 Applying Machine Learning Techniques to Predict the Properties of Energetic Materials 307 2018-02-16 0.579805 5883157
510 136 Defect-Free Chemical Functionalization of Magnetic Monolayers Based on Coordination Polymers 234 2018-04-30 0.581197 6194747
2610 185 Global and Local Reactivity Descriptors Based on Quadratic and Linear Energy Models for α,β-Unsaturated Organic Compounds 317 2018-02-06 0.583596 5856825
497 110 Does the Exchange-Correlation Kernel ƒxc Have a Very Long-Ranged Dependence on the Groundstate Electron Density? 188 2018-06-15 0.585106 6519764
717 169 A Unifying Principle for a Researcher Learning Safety: Reduce Uncertainty! 288 2018-03-07 0.586806 5917162
528 134 Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations 227 2018-05-07 0.590308 6223694
369 113 Adsorption and Diffusion of Na+, Cs+ and Ca+2 Ions in C-S-H and C-a-S-H Nanopores 191 2018-06-12 0.591623 6476510
746 129 Ring-Opening Hydroarylation of Monosubstituted Cyclopropanes Enabled by Hexafluoroisopropanol 218 2018-05-16 0.591743 6265499
807 280 Electrochemical Cell Equipment for Salinity Gradient Power Generation 469 2017-09-07 0.597015 5372992
405 120 Local Deformation of Glasses Is Mediated by Rigidity Fluctuation and Granularity 199 2018-06-04 0.603015 6397115
1116 186 Why Is Safe Science Good Science? 307 2018-02-16 0.605863 5877555
373 141 A New Adsorption Rate Equation in Batch Systems 232 2018-05-02 0.607759 6209984
2192 146 Hydrogen Bond Networks Near Supported Lipid Bilayers from Vibrational Sum Frequency Generation Experiments and Atomistic Simulations 240 2018-04-24 0.608333 5946556
1784 268 How Reactive are Druggable Cysteines in Protein Kinases? 436 2017-10-10 0.614679 5483368
750 170 Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations 276 2018-03-19 0.615942 5995078
580 122 Cell-Specific Chemical Delivery Using a Selective Nitroreductase–Nitroaryl Pair 197 2018-06-06 0.619289 6447683
988 197 Workfunction of Al-Doped ZnO Films Deposited by Atomic Layer Deposition 318 2018-02-05 0.619497 5850003
651 147 Nickel(0)-Catalyzed Linear-Selective Hydroarylation of Unactivated Alkenes and Styrenes with Arylboron Acids 233 2018-05-01 0.630901 6198929
803 161 Synthesis and Biological Evaluation of the Antimicrobial Natural Product Lipoxazolidinone A 255 2018-04-09 0.631373 6103607
1382 219 Design, 22-step synthesis, and evaluation of highly potent D-ring modified and linker-equipped analogs of spongistatin 1 344 2018-01-10 0.636628 5773830
1118 297 An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings 465 2017-09-11 0.63871 5387575
1498 206 Protein-Ligand Binding Enthalpies from Near-Millisecond Simulations: Analysis of a Preorganization Paradox 318 2018-02-05 0.647799 5851857
1189 193 First Nano-Infrared Spectroscopy and Imaging Measurements of Single Phospholipid Bilayers 297 2018-02-26 0.649832 5459617
805 126 A simple model for halogen bonds 192 2018-06-11 0.65625 6474038
503 151 Determinants of Substrate Specificity in APOBEC3B 230 2018-05-04 0.656522 6217427
1009 140 Maxwell’s Equations versus Newton’s Third Law 212 2018-05-22 0.660377 6297185
693 122 Systematic Comparison of Monte Carlo Annealing and Covariance Matrix Adaptation for the Optimization of ReaxFF Parameters 184 2018-06-19 0.663043 6606668
695 117 Divergent Reactivity of CO2 and CO and Related Substrates at the Nickel Carbon Double Bond of (PCcarbeneP)Ni(II) Pincer Complexes 176 2018-06-27 0.664773 6686585
2395 281 Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O 422 2017-10-24 0.665877 5525572
1192 317 Ethynamine - Ketenimine - Acetonitrile - Rearrangements: A computational Study of Flash Vacuum Pyrolysis Processes 469 2017-09-07 0.675906 5373964
624 186 Surface confinement induces the formation of solid - like insulating ionic liquid nanostructures 275 2018-03-20 0.676364 5573287
2719 322 Two Mechanisms Determine Quantum Dot Blinking 475 2017-09-01 0.677895 5368474
906 218 Surfactant Impurities Can Explain the Jones-Ray Effect 317 2018-02-06 0.687697 5732976
467 150 Conditioning–Free Electrolytes for Magnesium Batteries Using Sulfone–Ether Mixtures with Increased Thermal Stability 218 2018-05-16 0.688073 6272579
787 140 The Hidden Transition Paths During the Unfolding of Individual Peptides with a Confined Nanopore 203 2018-05-31 0.689655 6394925
785 145 Compositional Inhomogeneity and Tuneable Thermal Expansion in Mixed-Metal ZIF-8 Analogues 209 2018-05-25 0.69378 6355802
716 157 Challenges of the Use of Atomistic Simulations to Predict Solubilities of Drug-like Molecules 224 2018-05-10 0.700893 6241946
2948 160 Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer 227 2018-05-07 0.704846 5985187
911 163 Catalytic Alkyne Arylation Using Amines as Traceless Directing Groups 231 2018-05-03 0.705628 6216116
1311 248 Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols 351 2018-01-03 0.706553 5743638
2383 168 Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction 237 2018-04-27 0.708861 6143732
738 192 Synthesis, PtS-Type Structure, and Anomalous Mechanics of the Cd(CN)2 Precursor Cd(NH3)2[Cd(CN)4] 269 2018-03-26 0.713755 6024893
1393 334 Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model 465 2017-09-11 0.71828 5388397
698 147 The Potential of Photoelectrochemical Carbon Sinks 204 2018-05-30 0.720588 6231140
1079 158 N-Acylation of Oxazolidinones via Aerobic Oxidative NHC Catalysis 219 2018-05-15 0.721461 6265148
756 130 Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods 176 2018-06-27 0.738636 6708554
1181 295 Massive preparation of giant vesicles by squeezing a marshmallow-like silicone gel for accelerating artificial cell researches 393 2017-11-22 0.750636 5620381
647 161 Effect of High Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI 212 2018-05-22 0.759434 6294941
600 133 A Simple Algorithm for Despiking Raman Spectra 174 2018-06-29 0.764368 5993011
2823 342 The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation 447 2017-09-29 0.765101 5328235
1712 326 Lipid Corona Formation from Nanoparticle Interactions with Bilayers and Membrane-Specific Biological Outcomes 426 2017-10-20 0.765258 5512996
552 177 Imidazolium-Based Ionic Liquids Affect Morphology and Rigidity of Living Cells: an Atomic Force Microscopy Study 231 2018-05-03 0.766234 6216383
7326 378 Excitonics: A universal set of binary gates for molecular exciton processing and signaling 492 2017-08-15 0.768293 5309617
850 159 Single Amino Acid Based Self-Assemblies of Cysteine and Methionine 205 2018-05-29 0.77561 5972173
2392 195 The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models 251 2018-04-13 0.776892 6137474
2342 159 Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model 197 2018-06-06 0.807107 6024410
2399 150 A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers 185 2018-06-18 0.810811 6181841
910 196 Benchmark of ReaxFF Force Field for Subcritical and Supercritical Water 241 2018-04-23 0.813278 6168980
805 167 The Dynamics of a Molecular Plug Docked onto a Solid-State Nanopore 204 2018-05-30 0.818627 6383213
690 192 Directing the Reactivity of Metal Hydrides for Selective CO2 Reduction 233 2018-05-01 0.824034 6205322
912 185 X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water 224 2018-05-10 0.825893 6242030
2436 373 Explaining the entropy concept and entropy components 451 2017-09-25 0.827051 5436193
1286 225 High Aspect Ratio Nanotubes Assembled from Macrocyclic Iminium Salts 272 2018-03-23 0.827206 6016355
2497 220 Systematic comparison of Amber and Rosetta energy functions for protein structure evaluation. 260 2018-04-04 0.846154 5314828
1322 226 Three-Component [1+1+1] Cyclopropanation with Ruthenium(II) 267 2018-03-28 0.846442 6025772
1777 305 O6C-20-nor-SalA is a stable and potent KOR agonist 358 2017-12-27 0.851955 5728286
1214 403 Electron-phonon coupling and polaron mobility in hybrid perovskites from first-principles 465 2017-09-11 0.866667 5387833
1028 152 Pressure Promoted Low-Temperature Melting of Metal-Organic Frameworks 175 2018-06-28 0.868571 6541190
1035 203 An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains 233 2018-05-01 0.871245 6204167
985 201 Photocatalytic Hydrogen Evolution from Water Using Heterocyclic Conjugated Microporous Polymers: Porous or Non-Porous? 230 2018-05-04 0.873913 6217451
2899 227 Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory 251 2018-04-13 0.904382 5802300
974 280 Design principles for precision targeting 304 2018-02-19 0.921053 5647969
2117 430 Oxidase Catalysis via Aerobically Generated Hypervalent Iodine Intermediates 456 2017-09-20 0.942982 5419270
3545 333 Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development 351 2018-01-03 0.948718 5746059
850 271 A New Kinetic Model for Multicomponent Adsorption in Batch Systems 274 2018-03-21 0.989051 5899393
763 195 Solvent-Ligand Interactions in Colloidal Nanocrystals 197 2018-06-06 0.989848 6447884
4647 260 Bind3P: Optimization of a Water Model with Host-Guest Binding Data 262 2018-04-02 0.992366 5848113
1342 236 Synthesis of RNA nucleotides in plausible prebiotic conditions from ab initio computer simulations 237 2018-04-27 0.995781 5519041
750 199 A One-Pot Chemoenzymatic Synthesis of (2S,4R)-4-Methylproline Enables the First Total Synthesis of Antiviral Lipopeptide Cavinafungin B 199 2018-06-04 1 6405761
2129 366 Diverse engineered heme proteins enable stereodivergent cyclopropanation of unactivated alkenes 365 2017-12-20 1.00274 5718076
2701 281 mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets 276 2018-03-19 1.01812 5999375
1124 268 Divergent Total Syntheses of Enmein-Type Natural Products: (–)-Enmein, (–)-Isodocarpin and (–)-Sculponin R 260 2018-04-04 1.03077 6081203
1775 489 Photocorrosion-Resistant Sb2Se3 Photocathodes with Earth Abundant MoSx Hydrogen Evolution Catalyst 468 2017-09-08 1.04487 5383762
3006 375 Buchwald-Hartwig Amination Using Pd(I) Dimer Precatalysts Supported by Biaryl Phosphine Ligands 349 2018-01-05 1.0745 5758551
1212 244 Expanding the Chemical Space of Biocompatible Fluorophores: Nanohoops in Cells 220 2018-05-14 1.10909 6261884
1830 345 Catalytic, Enantioselective Synthesis of Allenyl Boronates 309 2018-02-14 1.1165 5885203
895 212 From Amines to Alkynes – Lighting the Way 189 2018-06-14 1.12169 6510125
1593 312 Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions 274 2018-03-21 1.13869 6011096
2240 540 Fluorous photosensitizers enhance photodynamic therapy with perfluorocarbon nanoemulsions 468 2017-09-08 1.15385 5382781
1235 290 Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories 234 2018-04-30 1.23932 6195176
3244 528 Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition 423 2017-10-23 1.24823 5513581
1180 242 Evaluation of a New Vocus Reagent-Ion Source and Focusing Ion-Molecule Reactor for use in Proton-Transfer-Reaction Mass Spectrometry 190 2018-06-13 1.27368 6502652
2906 512 The Molecular Origin of Enthalpy/Entropy Compensation in Biomolecular Recognition 384 2017-12-01 1.33333 5649775
1392 245 Discovering a Transferable Charge Assignment Model Using Machine Learning 181 2018-06-22 1.35359 6638981
867 249 Palladium-Catalyzed Asymmetric Annulation Between Aryl Iodides and Racemic Epoxides Using a Chiral Norbornene Cocatalyst 181 2018-06-22 1.37569 6635312
3861 397 Networking Chemical Robots Using Twitter for #RealTimeChem 288 2018-03-07 1.37847 5952655
1556 271 Elucidating the Role of Isotopically Chiral Initiators in the Soai Asymmetric Autocatalytic Reaction 185 2018-06-18 1.46486 5787984
1242 310 Achilles' heel of Iron-Based Catalysts During Oxygen Reduction in Acidic Medium 211 2018-05-23 1.46919 6304460
3927 485 Directed Nickel-Catalyzed 1,2-Dialkylation of Alkenes 330 2018-01-24 1.4697 5807427
964 269 Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry 181 2018-06-22 1.48619 6649565
1978 285 Post-synthetic ligand exchange in zirconium-based metal-organic frameworks: beware of the defects! 189 2018-06-14 1.50794 5590876
1531 379 Palladium(II)-Catalyzed γ-Selective Hydroarylation of Alkenyl Carbonyl Compounds with Arylboronic Acids 247 2018-04-17 1.53441 6148124
1374 272 Metal-Organic Framework Glasses with Permanent Accessible Porosity 174 2018-06-29 1.56322 6723473
3921 516 Biodegradable 3D Printed Polymer Microneedles for Transdermal Drug Delivery 318 2018-02-05 1.62264 5851950
1721 324 Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software 199 2018-06-04 1.62814 6402425
5222 420 STK: A Python Toolkit for Supramolecular Assembly 252 2018-04-12 1.66667 6127826
2382 767 Photochemical Synthesis of 1-Aminonorbornanes via Strain-Driven, Formal [3+2] Cycloadditions 450 2017-09-26 1.70444 5437255
2035 477 Kinetic Solvent Effects in Organic Reactions 262 2018-04-02 1.82061 5370778
4403 721 The Matter Simulation (R)evolution 394 2017-11-21 1.82995 5616115
2644 507 DLSCORE: A Deep Learning Model for Predicting Protein-Ligand Binding Affinities 244 2018-04-20 2.07787 6159143
1367 426 Practical Intermolecular Hydroarylation of Terminal Alkenes via Reductive Heck Coupling 183 2018-06-20 2.32787 6619223
5285 607 Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies 259 2018-04-05 2.34363 6086294
4114 808 Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo 300 2018-02-23 2.69333 5406907
2218 568 Generation of Phosphoranyl Radicals via Photoredox Catalysis Enables Voltage–Independent Activation of Strong C–O Bonds 209 2018-05-25 2.7177 6349253
3582 1024 Seeded Growth of Single-Crystal Two-Dimensional Covalent Organic Frameworks 371 2017-12-14 2.76011 5702437
12767 2422 Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC) 490 2017-08-17 4.94286 5309668
7363 1613 Decarboxylative sp3 C–N Coupling via Dual Copper/Photoredox Catalysis 311 2018-02-12 5.1865 5877868
13882 2544 10-step Synthesis of 20-nor-Salvinorin A by Dynamic Strategic Bond Analysis 488 2017-08-19 5.21311 5318188
7393 1531 ChemOS: An Orchestration Software to Democratize Autonomous Discovery 288 2018-03-07 5.31597 5953606
4203 1455 Kinetically Guided Radical-Based Synthesis of C(sp3)-C(sp3) Linkages on DNA 231 2018-05-03 6.2987 6213950
9760 2611 Sulfones: A New Functional Group for Modular Radical Cross-Coupling 366 2017-12-19 7.13388 5715106
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