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2021.01.06 - gemrxiv output.txt
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2021.01.06 - gemrxiv output.txt
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Downloading preprints...1000 loaded.
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1000 preprints for ChemRxiv in total, 686 will be cut.
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Cleaned data has 314 entries.
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13078004 Comparative Efficacy of Montmorillonite, Calcium Hydroxide, Calcium Carbonate in pH Restoration of Acidified Freshwater Bodies 404 39 2020-10-13 84 0.464286
13084004 The Relative Electron Acceptor Abilities of the NO2, NO and CHO Groups and Their Application to the NBO-TS Torquoselectivity 436 56 2020-10-13 84 0.666667
13054556 An Iterative Ab Initio Non-Hermitian Floquet Method for Photoionization Resonances 409 57 2020-10-13 84 0.678571
13079663 DEET Degradation by Titanium Dioxide–Zeolite Nanocomposites: Effects of Aggregation State, Water Chemistry, and Natural Organic Matter 435 60 2020-10-13 84 0.714286
13067057 Electrochemical Treatment of Disperse Blue1 Dyes in Simulated Textile Effluent: Parameter Optimization Method 416 58 2020-10-19 78 0.74359
13077395 Virtual Screening of Leishmanial Pyridoxal Kinase Enzyme Inhibitors by Repurposed Anti-Trypanosomal Libraries Reveals Two Core Scaffolds 705 68 2020-10-13 84 0.809524
13117691 Valorization of Pomegranate Peel Balls as Bioadsorbents of Dyes in Aqueous Media 450 64 2020-10-20 77 0.831169
13072100 Estradiol Determine Liver Lipid Deposition in Ratsfed Standard Diets Unbalanced with Excess Lipid or Protein 368 73 2020-10-13 84 0.869048
13148705 Anthocyanins from the Red Juvenile Leaves of Loropetalum Chinense var. rubrum (Chinese Fringe Flower) Identification and pH Sensing Behaviors 329 61 2020-10-29 68 0.897059
13135769 A Bi-Functional Polymeric Coating for the Co-Imobilization of Proteins and Peptides on Microarray Substrates 365 63 2020-10-27 70 0.9
13079078 Stoichiometric Excess of H2O2 as Strategy of Oxidant Dosing for Intensifying Both Degradation and Mineralization of the Hydrochlorothiazide via UVCH2O2, Dark-Fenton, and Photo-Fenton 465 77 2020-10-13 84 0.916667
13084430 Quantum Dots Ceramic Nano Membrane for Copper Mining Water Treatment, Turning Na2SO4 to NaOH and Pretreatment for Seawater Desalination 427 78 2020-10-14 83 0.939759
13176584 Liquid-Phase Exfoliation of Poly(Dicarbon Monofluoride) (C2F)n 434 60 2020-11-03 63 0.952381
13138682 Role of Exchange and Correlation in High-Harmonic Generation Spectra of H2, N2 and CO2: Real-Time Time-Dependent Electronic-Structure Approaches 392 67 2020-10-28 69 0.971014
13114583 Design of a Well-Defined Poly(Dimethylsiloxane)-Based Microbial Nanoculture System 380 76 2020-10-20 77 0.987013
13123391 Synthesis of High-Purity Solid SiO2 Nanodumbbells via Induced Aggregation 371 75 2020-10-22 75 1
13107194 Design, Synthesis and Characterization of Novel sn-1 Heterocyclic DAGlactones as PKCe Activators 394 80 2020-10-19 78 1.02564
13086023 Instrument-Free Protein Microarray Fabrication for Accurate Affinity Measurements 393 85 2020-10-15 82 1.03659
13182881 Harnessing Photoelectrochemistry for Wastewater Nitrate Treatment Coupled with Resource Recovery 459 65 2020-11-04 62 1.04839
13077566 Linker Deficiency, Aromatic Ring Fusion and Electrocatalysis in a Porous Ni8 Pyrazolate Network 543 90 2020-10-12 85 1.05882
13107236 Supramolecular Secondary Ion Mass Spectrometry - Revealing Molecular Surroundings and Inter-Molecular Interactions in Organic Matter 439 83 2020-10-19 78 1.0641
13087574 Anomalous Metal Vaporization from Pt/Pd/Al2O3 Under Redox Conditions 481 89 2020-10-14 83 1.07229
13161389 Explaining Urease Specificity Towards Nickel: A Re-Analysis of Its Proposed Mechanism 540 73 2020-10-30 67 1.08955
13136090 Probing the Molecular Frame of Uracil and Thymine with High Harmonic Generation Spectroscopy 331 76 2020-10-28 69 1.10145
13143278 Self Assembly of Model Polymers into Biological Random Networks 403 75 2020-10-29 68 1.10294
13108133 “Direct”, “Inverted” and “Superdirect” Sigma Bonds: Substituent Angles and Bond Energy. The Case of the CC Bonds in Hydrocarbons. 395 89 2020-10-19 78 1.14103
13177367 Surface Ligand Removal in Atomic Layer Deposition of GaN Using Triethylgallium 586 72 2020-11-03 63 1.14286
13129640 Protect to Detect: A Golgi Apparatus Targeted Probe to Image Mobile Zinc Through the Use of a Lipophilic Cell-Labile Protecting Group Strategy 439 87 2020-10-23 74 1.17568
13107548 Topological Excitation of Singly Hydrated Hydroxide Complex in Confined Sub-Nanospace for Bright Color Emission and Heterogeneous Catalysis 477 92 2020-10-19 78 1.17949
13096445 Calculating Transfer Entropy from Variance-Covariance Matrices Provides Insight into Allosteric Communication in ERK2 423 96 2020-10-16 81 1.18519
13161956 High-Pressure Nucleation of Low-Density Polymorphs 451 78 2020-11-02 64 1.21875
13096736 Developing a Generalized Model for Compartmentalization of Organometallic Catalysis 417 99 2020-10-16 81 1.22222
13077386 Thermal Ranges and Figures of Merit for Gold-Containing Precursors For ALD 540 103 2020-10-13 84 1.22619
13110602 Biochemical Characterization of a Group-5 Soluble Diiron Monooxygenase Hydroxylase and Related Chaperonin-like Component 408 95 2020-10-20 77 1.23377
13110389 CapiPy: Python Based GUI-Application to Assist in Protein Immobilization 436 92 2020-10-23 74 1.24324
13175807 X-Ray Excited Luminescence Spectroscopy and Imaging with NaGdF4:Eu and Tb 414 80 2020-11-03 63 1.26984
13105316 A Pathogen Mimetic Molecule Induces Highly Amplified Synergistic Immune Activation to Vaccination via Activation of Multiple Signaling Pathways 326 101 2020-10-19 78 1.29487
13110710 Redesigning a “Writing for Chemists” Course Using Specifications Grading 469 100 2020-10-21 76 1.31579
13090244 Kinetic Analysis of the Hydrolysis of Pentose-1-Phosphates Through Apparent Nucleoside Phosphorolysis Equilibrium Shifts 537 108 2020-10-15 82 1.31707
13154147 Saturation Transfer Difference NMR Spectroscopy Using Glycopolymers 512 90 2020-10-29 68 1.32353
13050242 From Science Student to Scientist 681 112 2020-10-13 84 1.33333
13157522 Gauge Dependence of the S Molecular Orbital Space Decomposition of Optical Rotation 396 91 2020-10-29 68 1.33824
13073048 Acetaminophen Metabolism Revisited Using Non-Targeted Analyses: Implications for Human Biomonitoring 838 115 2020-10-12 85 1.35294
13138997 Solvent Induced Enantioselectivity Reversal in a Chiral Metal Organic Framework 437 96 2020-10-27 70 1.37143
13176773 Modification of TiO2 with Metal Chalcogenide Nanoclusters for Hydrogen Evolution 481 87 2020-11-03 63 1.38095
13118642 Deconvolution of Intermixed Redox Processes in Ni-based Cation-Disordered Li-Excess Cathodes 411 105 2020-10-21 76 1.38158
13160717 UEMtomaton: A Source-Available Platform to Aid in Start-up of Ultrafast Electron Microscopy Labs 540 94 2020-10-30 67 1.40299
13130228 Multiphoton Excitation of Organic Molecules in a Cavity – Superradiance as a Measure of Coherence 426 104 2020-10-23 74 1.40541
13095764 Synthesis and Preclinical Evaluation of [18F]PF04217903, a Selective MET PET Tracer 465 115 2020-10-16 81 1.41975
13140428 Direct Deoxydehydration of Cyclic Trans-Diol Substrates: An Experimental and Computational Study of the Reaction Mechanism of vanadium(V)-Based Catalysis 429 99 2020-10-28 69 1.43478
13168574 Cobalt-Iron Alloy Nanoparticles Impregnated Partially Graphitized Carbon Adsorbent from Metallized Bagasse for Organic Pollutants Removal 452 92 2020-11-02 64 1.4375
13119869 Reasoning, Granularity, and Comparisons: A Unit-Based Method for Characterizing Students’ Arguments on Chemistry Assessments 517 110 2020-10-21 76 1.44737
13148339 Additive Color Mixing of Semi-Transparent Laminated Tandem Type Polymer Light-Emitting Diodes 450 99 2020-10-29 68 1.45588
13153976 Operation of Calcium-Birnessite Water-Oxidation Anodes: Interactions of the Catalyst with Phosphate Buffer Anions 417 100 2020-10-29 68 1.47059
13148825 Equilibrium Between Tri- and Tetra-Coordinate Chalcogenuranes Is Critical for Cysteine Protease Inhibition 459 102 2020-10-28 69 1.47826
13185572 Polymer Endgroup Control Through a Trifunctional Cobalt-Mediated Radical Polymerization: New Avenues for Synthesising Protein Conjugates 451 92 2020-11-04 62 1.48387
13147796 PySurf - A Framework for Database Accelerated Direct Dynamics 603 106 2020-10-28 69 1.53623
13189061 A Molecular Dynamics Study on the Mechanism of Adsorption of Phenol and P-Nitrophenol on Kaolinite Surface 448 94 2020-11-05 61 1.54098
13106813 Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory 427 121 2020-10-19 78 1.55128
13103525 Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models 329 122 2020-10-19 78 1.5641
13150391 Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study 378 108 2020-10-28 69 1.56522
13087865 Visualized Degradation of Poly(alkynoate)s Toward Diols and Structure Controlled Multifunctional N-Heterocyclic Compounds 574 130 2020-10-14 83 1.56627
13175063 The Impact of Hydrogen Valence on Its Bonding and Transport in Molten Fluoride Salts 463 100 2020-11-03 63 1.5873
13090265 Punching Above its Weight: Life Cycle Energy Accounting and Environmental Assessment of Vanadium Microalloying in Reinforcement Bar Steel 790 132 2020-10-15 82 1.60976
13107503 NMR Based Real-Time Enzyme Kinetics on Estimating the Inhibitory Effect of Sucralose in the Enzymatic Conversion of Sucrose 384 126 2020-10-19 78 1.61538
13118300 Electronic Structure Modulation in Cationic Boron Formazanate Complexes 406 123 2020-10-21 76 1.61842
13077374 Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang 528 141 2020-10-12 85 1.65882
13094012 Hydrogen Abstraction/Addition Reactions in Soot Surface Growth 496 138 2020-10-15 82 1.68293
13067147 Observation of the Reversible Ice III to Ice IX Phase Transition by Using Ammonium Fluoride as Anti-Ice II Agent 686 149 2020-10-09 88 1.69318
13173257 Design of a Small-Scale Supercritical Water Oxidation Reactor. Part I: Experimental Performance and Characterization 409 110 2020-11-02 64 1.71875
13166717 Conducting PEEK Nanocomposites with Electrophoretically Deposited Bioactive Coating for Bone Tissue Regeneration and Multi-Modal Therapeutic Applications 351 110 2020-11-02 64 1.71875
13174286 1-(Aminomethyl)-Trans-Cyclooct-4-Ene, a New TCO Derivative for Target Visualization and Target Engagement Measurement in Cells 546 109 2020-11-03 63 1.73016
13088882 Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems 440 144 2020-10-15 82 1.7561
13153112 Reducing hERG Toxicity Using Reliable hERG Classification Model and Fragment Grow Model 384 118 2020-10-30 67 1.76119
13078067 Formaldehyde-Doxorubicin Dual Polymeric Drug Delivery System for Higher Efficacy and Limited Cardiotoxicity of Anthracyclines 518 148 2020-10-13 84 1.7619
13154261 The Chirality of Yariv Reagent Aggregates Correlates with AGP–binding Ability 443 120 2020-10-29 68 1.76471
13116005 Reaction Condition Optimization for Non-Oxidative Conversion of Methane Using Artificial Intelligence 498 138 2020-10-20 77 1.79221
13160996 Squeezing out the Catalysts: The Disulphide Bond Exchange in Aryl Disulphides at High Hydrostatic Pressure 595 113 2020-11-03 63 1.79365
13087553 On the Use of Aqueous Metal-Aqua pKa Values as a Descriptor of Lewis Acidity 707 149 2020-10-14 83 1.79518
13087463 Accurate and Rapid Prediction of pKa of Transition Metal Complexes: Semiempirical Quantum Chemistry with a DataAugmented Approach 964 149 2020-10-14 83 1.79518
12747170 In Silico Probing Ca2+ and Zn2+ Permeable Transmembrane 4Aβ1-42 Barrel 1079 114 2020-11-03 63 1.80952
13070549 A Combined DFT/Machine Learning Framework for Materials Discovery: Application to Spinels and Assessment of Search Completeness and Efficiency 705 154 2020-10-12 85 1.81176
13187780 Synthesis and Catalytic Applications of Ultrasmall Copper Nanoparticles Using Aloe Vera Plant Extract 562 111 2020-11-05 61 1.81967
13089353 Spontaneous Emergence of Membrane-Forming Protoamphiphiles from a Lipid-Amino Acid Mixture Under Wet-Dry Cycles 491 142 2020-10-19 78 1.82051
13171949 Kinetic Molecular Cationic Control of Defect-Induced Broadband Light Emission in 2D Hybrid Lead Iodide Perovskites 359 117 2020-11-02 64 1.82812
13110212 First-Principles Investigations of Magnetic Anisotropy and Spin-Crossover Behavior of Fe(III)-TBP Complexes 519 141 2020-10-20 77 1.83117
13117943 The Open Polarimeter: A High-Resolution Instrument Made from Inexpensive Optomechanical Parts 825 136 2020-10-23 74 1.83784
13076846 Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations 564 157 2020-10-12 85 1.84706
13143302 Utilization of Biowaste-derived Catalyst for Biodiesel Production: Process Optimization Using Response Surface Methodology and Particle Swarm Optimization Method 326 128 2020-10-28 69 1.85507
13150751 Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes 479 127 2020-10-29 68 1.86765
13168349 Heat Generation in Electric Double Layer Capacitors with Neat and Diluted Ionic Liquid Electrolytes Under Large Potential Window Between 5 and 80°C 350 120 2020-11-02 64 1.875
13090559 Synthesis, Characterization and Stress-Testing of a Novel Quillaja Saponin Stabilized Oil-in-Water Phytocannabinoid Nanoemulsion 525 154 2020-10-15 82 1.87805
13078334 Reactivity Trends in the Gas Phase Addition of Acetylene to N-protonated Aryl Radical Cations 542 158 2020-10-13 84 1.88095
13139723 Molecular Mechanism of Light-Induced Acceleration of the Adenosine Triphosphate Conversion to the Cyclic Adenosine Monophosphate Catalyzed by the Photoactivated Adenylyl Cyclase bPAC 392 130 2020-10-28 69 1.88406
13176995 Non-Faradaic Promotion of Ethylene Hydrogenation Under Oscillating Potentials 793 119 2020-11-03 63 1.88889
13079750 Coupled Nuclear-Electronic Decay Dynamics of O2 Inner Valence Excited States Revealed by Attosecond XUV Wave-Mixing Spectroscopy 554 159 2020-10-13 84 1.89286
13047710 Carbon-supported Platinum Electrocatalysts probed in a Gas Diffusion Setup with Alkaline Environment: how Particle Size and Mesoscopic Environment influence the Degradation Mechanism 620 158 2020-10-14 83 1.90361
13066964 Mechanisms for Flavin Mediated Oxidation: Hydride or Hydrogen-Atom Transfer? 650 175 2020-10-08 89 1.96629
13143167 Masked Graph Modeling for Molecule Generation 709 136 2020-10-28 69 1.97101
13139585 Effect of Fluoroethylene Carbonate Additive on the Initial Formation of Solid Electrolyte Interphase on Oxygen Functionalized Graphitic Anode in Lithium Ion Batteries 435 138 2020-10-27 70 1.97143
13082138 Fluorinated Mannosides Inhibit Cellular Fucosylation. 802 167 2020-10-13 84 1.9881
13176554 Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods 450 126 2020-11-03 63 2
13138775 Forward Reaction Prediction as Reverse Verification: A Novel Approach to Retrosynthesis 547 141 2020-10-27 70 2.01429
13175207 In Silico Exploration of Efficacious Inhibitors for SARS-CoV-2’s Papain-like Protease 515 127 2020-11-03 63 2.01587
13076039 Investigation of the Reactivity of 1-Azido-3-Iodobicyclo[1.1.1]pentane under “Click” Reaction Conditions 694 172 2020-10-12 85 2.02353
13138427 Cellular Uptake and Magneto-Hyperthermia Induced Cytotoxicity using Photoluminescent Fe3O4 Nanoparticle/Si Quantum Dot Hybrids 415 143 2020-10-27 70 2.04286
12866588 Breaking Simple Scaling Relations Through Metal-Oxide Interactions: Understanding Room Temperature Activation of Methane on M-CeO2 (M= Pt, Ni or Co) Interfaces 943 174 2020-10-12 85 2.04706
13118117 Virtual Screening of Plant-Derived Compounds Against SARS-CoV-2 Viral Proteins Using Computational Tools 376 157 2020-10-21 76 2.06579
13065911 Fragment-Based Restricted Active Space Configuration Interaction with Second-order corrections Embedded in Periodic Hartree-Fock Wavefunction 479 184 2020-10-08 89 2.06742
13125752 Thermal Transport in One-Dimensional Van Der Waals Heterostructures: Effects of Coating Layers on the Thermal Conductivity of Carbon Nanotubes 417 156 2020-10-22 75 2.08
13117655 Real-time Characterization of Chemical Structure and Dynamics of Electrical Double Layer at Electrode-electrolyte Interfaces 486 163 2020-10-20 77 2.11688
13125338 Evaluation of the Mechanical Properties and Blood Compatibility of Polycarbonate Urethane and Fluorescent Self-Colored Polycarbonate Urethane as Polymeric Biomaterials 357 161 2020-10-22 75 2.14667
13190636 Hexacoordinated Gallium(III) Triazenide Precursor for Epitaxial Gallium Nitride by Atomic Layer Deposition 668 131 2020-11-05 61 2.14754
12950336 Oxygenate Reactions over PdCu and PdAg Catalysts: Distinguishing Electronic and Geometric Effects on Reactivity and Selectivity 841 189 2020-10-09 88 2.14773
13102772 Structural Composition Explains Differences in Stretchability for Compression-Molded Arabinoxylan-Based Thermoplastic Films 368 168 2020-10-19 78 2.15385
13175327 Metal-Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends. 653 136 2020-11-03 63 2.15873
13128836 Interaction of Synthetic Cannabinoid Receptor Agonists with Cannabinoid Receptor I: Insights into Activation Molecular Mechanism 574 162 2020-10-22 75 2.16
13102247 Oxidation Level and Glycidyl Ether Structure Determine Thermal Processability and Thermomechanical Properties of Arabinoxylan-Derived Thermoplastics 493 175 2020-10-16 81 2.16049
13093457 Comprehensive Non-Targeted Analysis of the Prenatal Exposome Reveals Significant Differences in Chemical Enrichment Between Maternal and Fetal Samples 564 175 2020-10-16 81 2.16049
13013291 Polyvalent transition-state analogues of sialyl substrates strongly inhibit bacterial sialidases. 722 168 2020-10-20 77 2.18182
13174601 Strong Electronic Coupling of Graphene Nanoribbons onto Basal Plane of Glassy Carbon Electrode 544 138 2020-11-03 63 2.19048
13133465 Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data 623 163 2020-10-23 74 2.2027
13169627 Operando Calorimetry Informs the Origin of Rapid Rate Performance in Microwave-Prepared TiNb2O7 Electrodes 367 141 2020-11-02 64 2.20312
13148234 Using Photoactive N-Heterocyclic Carbenes Monolayers to Identify the Influence of Surface Proximity on Photoswitching Activity 475 150 2020-10-29 68 2.20588
13087730 A New Method for Transcarbamation and Amidation from Benzyl Carbamate 1080 182 2020-10-15 82 2.21951
13176842 Aryl-substituted Triarsiranes: Synthesis and Reactivity 590 140 2020-11-03 63 2.22222
13116878 Implementation of the QUBE Force Field for High-Throughput Alchemical Free Energy Calculations 714 172 2020-10-20 77 2.23377
13011617 A Facially Coordinating Tris-Benzimidazole Ligand for Nonheme Iron Enzyme Models 750 157 2020-10-27 70 2.24286
13079639 Hydroxy-bridged Active Site States of [NiFe]-Hydrogenase Unraveled by Cryogenic Vibrational Spectroscopy and DFT Computations 668 184 2020-10-15 82 2.2439
13146782 Quantitative Criterion for AIEgens 372 155 2020-10-28 69 2.24638
13079603 Selecting Double Bond Positions with a Single Cation- Responsive Iridium Olefin Isomerization Catalyst 624 189 2020-10-13 84 2.25
13056500 Biobased Aldehydes from Fatty Epoxides Through Thermal Cleavage of β-Hydroxy Hydroperoxides 709 185 2020-10-15 82 2.2561
13169198 Time-Resolved Spectroscopy of Photo-Induced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues 439 146 2020-11-02 64 2.28125
13130234 Avoiding Dendrite Formation by Confining Lithium Deposition Underneath Li-Sn Coatings 497 169 2020-10-23 74 2.28378
13173698 The Untargeted Capability of NMR Recognizes Adulterated Natural Products 537 145 2020-11-03 63 2.30159
13107959 Selective Electrocatalytic CO2 Reduction to CO by an NHC-Based Organometallic Heme Analogue 499 180 2020-10-19 78 2.30769
12705695 Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents 1011 174 2020-10-22 75 2.32
13159148 Enzymatic Non-Covalent Synthesis of a Versatile Platform for Bioorthogonal Prodrugs Activation to Combat Drug Resistance 426 156 2020-10-30 67 2.32836
13148111 Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for Effective Drug Design of SARS-CoV-2 Target Antagonists and Inhibitors Using Machine Learning 639 160 2020-10-29 68 2.35294
12951977 Effect of the Air-Water Interface on the Conformation of Amyloid Beta 702 146 2020-11-04 62 2.35484
13134785 Collaborative Virtual Screening to Elaborate an Imidazo[1,2-A]pyridine Hit Series for Visceral Leishmaniasis 481 146 2020-11-04 62 2.35484
13172612 Defects Formation and Amorphization of Zn-MOF-74 Crystals by Post-Synthetic Interactions with Bidentate Adsorbates 561 152 2020-11-02 64 2.375
13176413 Multiple Objects Interacting with a Solidification Front 559 150 2020-11-03 63 2.38095
13073153 Efficient Interlayer Exciton Transport in Two-Dimensional Metal-Halide Perovskites. 545 203 2020-10-12 85 2.38824
13107566 New n-type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization and Band Engineering of the Compounds A2CdP2 (A = Sr, Ba, Eu) 552 187 2020-10-19 78 2.39744
13139846 Ligand-Programmed Consecutive Symmetry Break(s) in Nanoparticle Based Materials Showing Emergent Phenomena: Transitioning from Six-Fold to Three-Fold Symmetry in Anisotropic ZnO Colloids 476 168 2020-10-27 70 2.4
13096601 Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling 605 195 2020-10-16 81 2.40741
13120139 Correlating Experiment and Theory for Electron Paramagnetic Resonance and Substrate Binding in a Lytic Polysaccharide Monooxygenase 470 182 2020-10-22 75 2.42667
13093559 Visualizing Ligand-Mediated Bimetallic Nanocrystal Formation Pathways with In Situ Liquid Phase Transmission Electron Microscopy Synthesis 516 199 2020-10-16 81 2.45679
13135811 A Chemical Map of NaSiCON Electrode Materials for Sodium-ion Batteries 708 174 2020-10-27 70 2.48571
12623840 Two-Field Transverse Relaxation-Optimized Spectroscopy for the Study of Large Biomolecules – an in Silico Investigation 1336 207 2020-10-14 83 2.49398
13118420 First-principles-informed energetic span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO 383 190 2020-10-21 76 2.5
13114019 Temperature and Solvent Effects on H2 Splitting and Hydricity: Ramifications on CO2 Hydrogenation by a Rhenium Pincer Catalyst 439 193 2020-10-20 77 2.50649
13128026 A Cryogenic Milling Method to Fabricate Nanostructured Anodes 374 188 2020-10-22 75 2.50667
13173674 Transformer: Linking Atom Mapping and Neural Machine Translation 884 158 2020-11-03 63 2.50794
12670676 Reversibly Sampling Conformations and Binding Modes Using Molecular Darting 1455 174 2020-10-28 69 2.52174
13133291 Simultaneous Measurement of Ionic and Electronic Conductivities of Conductive Polymers as a Function of Electrochemical Doping in Battery Electrolyte 362 187 2020-10-23 74 2.52703
13077485 Coverage-Dependent Formic Acid Oxidation Reaction Kinetics Determined by Oscillating Potentials 983 213 2020-10-13 84 2.53571
13102172 In Silico Design of Peptides with Binding to the Receptor Binding Domain (RBD) of the SARS-CoV-2 and Their Utility in Bio-Sensor Development for SARS-CoV-2 Detection 597 207 2020-10-16 81 2.55556
13152953 Enhanced Photoelectrocatalysis Using a Bimetallic Plasmonic Near-Perfect Absorber 448 174 2020-10-29 68 2.55882
13186982 Anti-Fouling Performance of Mixed Matrix PVDF Membranes with Mono-Hydroxyl Poly(dimethylsiloxane) (PDMS-OH) Grafted Silica Nanoparticles 413 159 2020-11-04 62 2.56452
13072025 Poly-L-lysine Glycoconjugates Inhibit DC-SIGN-mediated Attachment of Pandemic Viruses 832 226 2020-10-09 88 2.56818
13123034 Synergetic Enhancement of Fluorescence and Magnetic Resonance Signals Assisted by Albumin Cage 328 197 2020-10-22 75 2.62667
13182965 Identification of Potential Phytochemical Inhibitors as Promising Therapeutics Against SARS-CoV-2 and Molecular Dynamics Simulation 595 164 2020-11-04 62 2.64516
13118075 Polarization-resolved single-molecule tracking reveals strange dynamics of individual fluorescent tracers through a plasticized (rubbery) polymer network 473 203 2020-10-21 76 2.67105
13106807 Hybrid Ionic Liquid/water-in-Salt Electrolytes Enable Stable Cycling of LTO/NMC811 Full Cells 501 210 2020-10-19 78 2.69231
13105571 Base-Mediated Generation of Ketenimines from Ynamides: [3+2] Annulation with Azaallyl Anions. 500 210 2020-10-19 78 2.69231
13106069 A Mega-High-Throughput Screening Platform for the Discovery of Biologically Relevant Sequence-Defined Non-Natural Polymers 620 212 2020-10-19 78 2.71795
13012589 Dynamic Stereoselection of Peptide Helicates and Their Selective Labeling of DNA Replication Foci in Cells 1077 230 2020-10-13 84 2.7381
13173659 Enabling Highly (R)-Enantioselective Epoxidation of Styrene by Engineering Unique Non-Natural P450 Peroxygenases 524 176 2020-11-02 64 2.75
13171754 Gas-Phase Ion/Ion Chemistry for Structurally Sensitive Probes of Gaseous Protein Ion Structure: Electrostatic and Electrostatic to Covalent Cross-Linking 472 176 2020-11-02 64 2.75
13083224 Identification of Small-Molecule Inhibitors of FGF23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho 776 216 2020-10-19 78 2.76923
13082216 Ring-Polymer Quantization of Photon Field in Polariton Chemistry 592 233 2020-10-13 84 2.77381
13093529 Indol-2-Ylidene (IdY): A New Ambiphilic N-Heterocyclic Carbene Derived from Indole 765 228 2020-10-15 82 2.78049
12854927 Quantum Chemical Studies and Pharmacophore Modeling for Designing Novel Keap1 Antagonists that Enhance Nrf2 Mediated Neuroprotection 2070 217 2020-10-19 78 2.78205
13129709 Supramolecular Peptide Nanofibrils with Optimized Sequences and Molecular Structures for Efficient Retroviral Transduction 479 207 2020-10-23 74 2.7973
13106891 MolFinder: An Efficient Global Molecular Property Optimization and Search Algorithm Using SMILES 628 221 2020-10-19 78 2.83333
13193741 Upconversion in Molecular Hetero-Nonanuclear Lanthanide Clusters in Solution 462 174 2020-11-05 61 2.85246
13177364 Guest Size Limitation in Metal-Organic Framework Crystal-Glass Composites 595 184 2020-11-03 63 2.92063
13172033 Electron-Reservoir Effect on a Perylene Diimide Tethered Rhenium Bipyridine Complex for CO2 Reduction 532 189 2020-11-02 64 2.95312
13193771 A Facile Modular Addition Approach to Size Control in the Synthesis of Oxo Bridged Phosphazane Macrocycles 485 181 2020-11-05 61 2.96721
13149893 Mechanism of Covalent Binding of Ibrutinib to Bruton’s Tyrosine Kinase revealed by QM/MM Calculations 555 203 2020-10-29 68 2.98529
13153499 Large Piezoelectric Response and Ferroelectricity in Li and V/Nb/Ta co-doped w-AlN 438 204 2020-10-29 68 3
13110533 Nucleophilic Attack on Nitrogen in Tetrazines by Silyl-Enol Ethers 744 231 2020-10-20 77 3
13072397 Reduced Fouling Ultrafiltration Membranes via In-Situ Polymerisation Using Polydopamine Functionalised Titanium Oxide 630 254 2020-10-13 84 3.02381
13143761 Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands binding the Free Fatty Acid Pocket of SARS-CoV-2 Spike Protein 1278 209 2020-10-28 69 3.02899
13121945 A Molecular Perspective on Water Vapour Accommodation into Ice and Its Dependence on Temperature 427 232 2020-10-21 76 3.05263
13076087 More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks 853 260 2020-10-12 85 3.05882
13124993 Imputation of Missing Gas Permeability Data for Polymer Membranes using Machine Learning 717 230 2020-10-22 75 3.06667
13135676 Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc 376 216 2020-10-27 70 3.08571
13138988 Interaction of CO with Gold Under Gas Phase and Electrochemical Environments 501 218 2020-10-27 70 3.11429
13146278 Revisiting the High-Pressure Properties of the Metal-Organic Frameworks ZIF-8 and ZIF-67 492 215 2020-10-28 69 3.11594
13118423 Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions 1074 239 2020-10-21 76 3.14474
13070588 Automatic Generation of 3D Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD 1722 279 2020-10-09 88 3.17045
13127240 Structure-Based Bioactive Phytochemical Design from Ayurvedic Formulations Towards Spike and Mpro Druggable Targets of SARS-CoV-2 656 239 2020-10-22 75 3.18667
12746645 Preparation and Characterization of Modified Polycarbonate/ABS Blends 1040 224 2020-10-27 70 3.2
13181117 Insilico Identification of Potential Antivirals and Molecular Dynamics Against SARS-CoV2 Main Protease and RBD of Spike Protein 537 199 2020-11-04 62 3.20968
13107743 A Bioinspired Molybdenum Catalyst for Aqueous Perchlorate Reduction 521 252 2020-10-19 78 3.23077
12756461 Mitigating Damage to Hybrid Perovskites Using Pulsed-Beam TEM 1096 228 2020-10-28 69 3.30435
13083989 Membrane Catalysed Formation of Nucleotide Clusters and Its Role in the Origins of Life 606 283 2020-10-14 83 3.40964
12780056 Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments 2650 220 2020-11-02 64 3.4375
12764726 Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM 877 217 2020-11-03 63 3.44444
12950270 Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling 1207 220 2020-11-03 63 3.49206
13079159 A One Pot Photochemical Method for the Generation of Functionalized Aminocyclopentanes 1105 295 2020-10-13 84 3.5119
13078913 An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening 650 297 2020-10-13 84 3.53571
13150820 Reduced Scaling Formulation of CASPT2 Analytical Gradients Using the Supporting Subspace Method 359 242 2020-10-29 68 3.55882
13073231 Masked Alkyne Equivalents for the Synthesis of Mechanically Interlocked Polyynes 999 301 2020-10-13 84 3.58333
13160453 Catalyst-Free Polymerization with 100% Atom Economy: Facile Synthesis of Polysulfonates with Multifunctionalities 567 243 2020-10-30 67 3.62687
12456146 Ensemblization of density-functional theory: Insight from the fluctuation-dissipation theorem 1913 283 2020-10-19 78 3.62821
13174922 A Straightforward Methodology to Overcome Solubility Challenges for N-Terminal Cysteinyl Peptide Segments Used in Native Chemical Ligation 625 232 2020-11-03 63 3.68254
12906035 Theoretical Estimates of Equilibrium Carbon and Hydrogen Isotope Effects in Microbial Methane Production and Anaerobic Oxidation of Methane 1105 286 2020-10-20 77 3.71429
13087769 Multi-Label Classification Models for the Prediction of Cross-Coupling Reaction Conditions 1319 305 2020-10-15 82 3.71951
13072910 Tunable Eg Orbital Occupancy in Heusler Compounds for Oxygen Evolution Reaction 700 317 2020-10-12 85 3.72941
13106900 Strain in Silica-Supported Ga (III) Sites: Neither Too Much nor Too Little for Propane Dehydrogenation Catalytic Activity 554 291 2020-10-19 78 3.73077
12966725 Polymer Microarrays Rapidly Identify Competitive Adsorbents of Virus-like Particles (VLPs) 910 286 2020-10-21 76 3.76316
13191617 Selective Crystallization via Vibrational Strong Coupling 679 230 2020-11-05 61 3.77049
13150679 Transient Colloid Assembly by Fuel-Driven Modulation of Depletion Interactions 637 257 2020-10-29 68 3.77941
13140038 Ultralong Organic Room-Temperature Phosphorescence of Electron-donating and Commercially Available Host and Guest Molecules through Efficient Förster Resonance Energy Transfer 655 267 2020-10-27 70 3.81429
13005320 Sensing with Chirality Pure near Infrared Fluorescent Carbon Nanotubes 615 309 2020-10-16 81 3.81481
13167197 The Devil is in the Defects: Electronic Conductivity in Solid Electrolytes 1036 246 2020-11-02 64 3.84375
13071821 Trioxatriangulenium (TOTA+) as a Robust Carbon-based Lewis Acid in Frustrated Lewis Pair Chemistry 864 327 2020-10-12 85 3.84706
12601883 Impedimetric Characterization of Bioelectronic Nano-Antennae 1689 292 2020-10-22 75 3.89333
13120301 Interfacial Reactivity and Speciation Emerging from Namontmorillonite Interactions with Water and Formic Acid at 200°C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements 467 293 2020-10-22 75 3.90667
13083887 Polysulfide Anions as Visible Light Photoredox Catalysts for Aryl Cross-Couplings 997 331 2020-10-13 84 3.94048
13173227 A Photochemical Strategy for Carbon Isotope Exchange with CO2 655 254 2020-11-02 64 3.96875
13166807 Pillar[5]arene-Modified Gold Nanorods as Nanocarriers for Multi-Modal Imaging-Guided Synergistic Photodynamic-Photothermal Therapy 396 254 2020-11-02 64 3.96875
13090124 XABOOM: An X-Ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π ∗ Transitions 648 326 2020-10-15 82 3.97561
13064186 Identifying Potential Off-Target Protein Binders of Glutamate-Ureido-Lysine, a Prostate Cancer Specific Imaging Agent 1499 355 2020-10-08 89 3.98876
13076030 Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction 721 344 2020-10-12 85 4.04706
12988364 Catalysis of Hydrazone and Oxime Peptide Ligation by Arginine 1070 328 2020-10-16 81 4.04938
13148384 PhactorTM – a High Throughput Experimentation Management System 719 273 2020-10-30 67 4.07463
13120232 Electrochemical Oxidative Fluorination of an Oxide Perovskite 615 288 2020-10-27 70 4.11429
12666773 Efficient C3-alkylsulfenylation of indoles under mild conditions using Lewis acid-activated 8-quinolinethiosulfonates. 1134 251 2020-11-05 61 4.11475
12771068 Assessing Potential Inhibitors for SARS-CoV-2 Main Protease from Available Drugs using Free Energy Perturbation Simulations 1564 314 2020-10-21 76 4.13158
12998645 Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments 940 261 2020-11-03 63 4.14286
13132814 Calculating the Full Free Energy Profile for Covalent Modification of a Druggable Cysteine in Bruton’s Tyrosine Kinase 667 307 2020-10-23 74 4.14865
13140251 Two-Dimensional Substitution: Towards a Better Understanding of the Structure-Transport Correlations in the Li-Superionic Thio-LISICONs 623 291 2020-10-27 70 4.15714
13096157 A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery 822 339 2020-10-16 81 4.18519
11952222 Hydrophobic Biomimetic Nanoparticles drives Size-dependent Remodelling in Asymmetric Bilayers 1642 294 2020-10-27 70 4.2
13154297 Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles 656 288 2020-10-29 68 4.23529
13106615 A Bright Deep-Red AIEgen with Locked Noncoplanar Conformation for Lipid Droplet-Specific Imaging 426 335 2020-10-19 78 4.29487
10060331 porE: A Code for Deterministic and Systematic Analyses of Porosities 2060 369 2020-10-12 85 4.34118
13146638 Chemical Diversification of Simple Synthetic Antibodies 798 301 2020-10-28 69 4.36232
13111505 Fast Carbon Isotope Exchange of Carboxylic Acids Enabled by Organic Photoredox Catalysis 787 342 2020-10-20 77 4.44156
13007945 Chelating Agent: The Health Protector of Researchers in Lead Halide Perovskite Laboratory 771 370 2020-10-14 83 4.45783
13134767 A Pharmacophore-Based Approach to Demonstrating the Scope of Alcohol Dehydrogenases 811 330 2020-10-23 74 4.45946
13107200 A Broad-Spectrum, Catalytic Amidation of Sulfonyl Fluorides and Fluorosulfates 669 350 2020-10-19 78 4.48718
13159994 Photochemical Carbene Transfer Reactions of Aryl/Aryl Diazoalkanes – Experiment and Theory 691 301 2020-10-30 67 4.49254
13158173 Fabrication of Size-Controlled Metallic Nanogaps down to the Sub 3-Nm Level 897 312 2020-10-30 67 4.65672
13103507 Multilayer Diffraction Reveals That Colloidal Superlattices Approach the Structural Perfection of Single Crystals 715 366 2020-10-19 78 4.69231
13050539 Point-of-Need Disposable ELISA System for COVID-19 Serology Testing 1157 325 2020-10-28 69 4.71014
13084946 NiH-Catalyzed Asymmetric Hydroarylation of N-Acyl Enamines: Practical Access to Chiral Benzylamines 1059 399 2020-10-14 83 4.80723
13100546 2D Rigid Benzoxazole-Linked Covalent Organic Framework Films with High-Strength, High-Modulus Mechanical Behavior 653 392 2020-10-16 81 4.83951
13187852 Mechanochemical Prebiotic Peptide Bond Formation 1218 305 2020-11-05 61 5
13135136 Sol–Gel Processing of Water-Soluble Carbon Nitride Enables High-Performance Photoanodes 1477 309 2020-11-05 61 5.06557
13087742 Design, Synthesis and Biological Evaluation of Novel SARS-CoV-2 3CLpro Covalent Inhibitors 1279 425 2020-10-15 82 5.18293
13160282 A Novel Series of Single-Cluster Catalysts: Transition Metal Trimer Clusters Supported on Graphdiyne 508 348 2020-10-30 67 5.19403
13174415 Tumor Necrosis Factor Alpha Converting Enzyme (TACE) as Possible Therapeutic Target in SARS-CoV-2 Induced Acute Respiratory Distress Syndrome (ARDS) 1373 335 2020-11-03 63 5.31746
12363356 A DFT Study on the Electrocatalytic Reduction of CO2 to CO by a Molecular Chromium Complex 1510 397 2020-10-23 74 5.36486
13138964 Switching Polymorph Stabilities with Impurities: A Thermodynamic Route to Benzamide Form III 896 374 2020-10-28 69 5.42029
13102307 Catalytic Asymmetric Reductive Alkylation of Enamines to Chiral Aliphatic Amines 1321 453 2020-10-16 81 5.59259
13118528 Bridged Bicyclic Building Block Upgrading: Photochemical Synthesis of bicyclo[3.1.1]heptan-1-Amines 1613 426 2020-10-21 76 5.60526
12761840 Assessing Methods and Obstacles in Chemical Space Exploration 2670 418 2020-10-23 74 5.64865
12185427 Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor- Free Decarboxylase 2002 357 2020-11-04 62 5.75806
13075745 Evidence for a Solid-Electrolyte Inductive Effect in Superionic Conductors 796 494 2020-10-12 85 5.81176
13161359 Predicting Enzymatic Reactions with a Molecular Transformer 1065 393 2020-10-30 67 5.86567
13114625 Chemoselective Union of Olefins, Organohalides and Redox-Active Esters Enables Regioselective Alkene Dialkylation 1181 456 2020-10-20 77 5.92208
12543140 An Alternating Quark Sequence Predicts Nuclear Radius from Quark Number 2026 442 2020-10-23 74 5.97297
13141352 Sub-Micron Moulding Topological Mass Transport Regimes in Angled Vortex Fluidic Flow 549 416 2020-10-28 69 6.02899
13122830 Shuttle Arylation by Rh(I) Catalyzed Reversible Carbon–Carbon Bond Activation of Unstrained Alcohols 1299 479 2020-10-22 75 6.38667
12382595 Approximately self-consistent ensemble density functional theory: toward inclusion of all correlations 2260 475 2020-10-23 74 6.41892
13135814 Visible Light-Mediated Oxidative Debenzylation 1309 456 2020-10-27 70 6.51429
13108382 Enantioselective Coupling of Nitroesters and Alkynes 1103 519 2020-10-19 78 6.65385
13187744 Development of a Simple Removable Aliphatic Template for Remote Meta-Selective C−H Functionalization: Experimental and Computational Studies 971 408 2020-11-05 61 6.68852
13073348 Mass Transport in Catalytic Pores of GDE-Based CO2 Electroreduction Systems 828 575 2020-10-12 85 6.76471
13083419 Atom-Economical Cross-Coupling of Internal and Terminal Alkynes to Access 1,3-Enynes 1156 555 2020-10-16 81 6.85185
13173701 Delocalized Metal-Oxygen π-Redox Is the Origin of Anomalous Non-Hysteretic Capacity in Li-Ion and Na-Ion Cathode Materials 1041 447 2020-11-02 64 6.98438
13096121 Chiral Alkyl Amine Synthesis via Catalytic Enantioselective Hydroalkylation of Enamides 1587 583 2020-10-16 81 7.19753
12278318 Impact of Wet-Dry Cycling on the Phase Behavior and Compartmentalization Properties of Complex Coacervates 2378 579 2020-10-20 77 7.51948
13123178 Controlling the Shape and Chirality of an Eight-crossing Molecular Knot 772 584 2020-10-22 75 7.78667
13119296 A CO2-Catalyzed Transamidation Reaction 1065 592 2020-10-21 76 7.78947
13084265 Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3 862 650 2020-10-14 83 7.83133
13172633 Photocatalytic (Hetero)Arylation of C(sp3)–H Bonds with Carbon Nitride 1307 526 2020-11-02 64 8.21875
12117483 Guest Encapsulation Within Surface-Adsorbed Self-Assembled Cages 2120 615 2020-10-23 74 8.31081
13040759 1H NMR Spectrum: A Team-Based Tabletop Game for Molecular Structure Elucidation 1469 538 2020-11-02 64 8.40625
12195372 The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition 2736 623 2020-10-23 74 8.41892
11447775 In situ small angle X-ray scattering reveals solution phase discharge of Li-O2 batteries with weakly solvating electrolytes 2243 651 2020-10-20 77 8.45455
13140053 Hole-Mediated PhotoRedox Catalysis: Tris(p-Substituted)biarylaminium Radical Cations as Tunable, Precomplexing and Potent Photooxidants 1771 600 2020-10-27 70 8.57143
13017149 Efficient Polymer-Mediated Delivery of Ribonucleoprotein Payloads Through Combinatorial Design & Parallelized Experimentation 801 551 2020-11-02 64 8.60938
13146248 Catalytic Asymmetric and Stereodivergent Oligonucleotide Synthesis 821 620 2020-10-28 69 8.98551
13093589 An Electroreductive Approach to Silyl Radical Chemistry via Strong Si–Cl Bond Activation 1717 717 2020-10-20 77 9.31169
13087319 Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Fluorescence Rates 1622 638 2020-10-29 68 9.38235
11401347 Synthesis and styrene copolymerization of novel fluoro-iodo, trifluoromethyl, and trifluoromethoxy ring-substituted isobutyl phenylcyanoacrylates 3454 797 2020-10-13 84 9.4881
12758474 Prediction of Chemical Reaction Yields using Deep Learning 4261 841 2020-10-12 85 9.89412
13103561 Detection of SARS-CoV-2 Viral Particles using Direct, Reagent-Free Electrochemical Sensing 1747 793 2020-10-19 78 10.1667
12941744 Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks 7770 696 2020-10-29 68 10.2353
9817133 Non-targeted tandem mass spectrometry enables the visualization of organic matter chemotype shifts in coastal seawater 2922 920 2020-10-14 83 11.0843
13173596 Quaternary Charge-Transfer Complex Enables Photoenzymatic In-termolecular Hydroalkylation of Olefins 1898 729 2020-11-02 64 11.3906
13175012 Global Diastereoconvergence in the Ireland–Claisen Rearrangement of Isomeric Enolates: Synthesis of Tetrasubstituted -Amino Acids 909 740 2020-11-03 63 11.746
11626974 On the Crystal Chemistry of Inorganic Nitrides: Crystal-Chemical Parameters, Bonding Behavior, and Opportunities in the Exploration of Their Compositional Space 2240 794 2020-11-02 64 12.4062
12186624 Thermodynamics of the interaction between the spike protein of severe acute respiratory syndrome- coronavirus-2 and the receptor of human angiotensin converting enzyme 2. Effects of possible ligands 3984 1164 2020-10-12 85 13.6941
13146404 Data-science driven autonomous process optimization 3349 963 2020-11-03 63 15.2857
12233102 Discovery of cellular substrates of human RNA decapping enzyme Dcp2 using a stapled bicyclic peptide inhibitor 2179 981 2020-11-02 64 15.3281
12111060 Machine Learning Enables Highly Accurate Predictions of Photophysical Properties of Organic Fluorescent Materials: Emission Wavelengths and Quantum Yields 4077 997 2020-11-03 63 15.8254
13147616 Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database 2704 1088 2020-10-29 68 16
8003813 High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates 5472 1393 2020-10-14 83 16.7831
13132961 A Predictive Model for Additions to N-Alkyl Pyridiniums 1530 1356 2020-10-23 74 18.3243
12271865 Are Losartan and Imatinib Effective Against SARS-CoV2 Pathogenesis? a Pathophysiologic-Based in Silico Study 6788 1205 2020-11-04 62 19.4355
11869692 RetroXpert: Decompose Retrosynthesis Prediction Like A Chemist 4511 1311 2020-11-05 61 21.4918
9971285 Preparation and Characterization of Modified Natural Rubber Blends For Water Purification Treatment Usage 4809 1696 2020-10-19 78 21.7436
13139510 Electroreductive Olefin-Ketone Coupling 3504 1615 2020-10-27 70 23.0714
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