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2020.02.25 - gemrxiv output.txt
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2020.02.25 - gemrxiv output.txt
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1000 results for ChemRxiv in total, 796 will be cut.
Cleaned data has 204 entries.
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279 43 Experimental and Topological Determination of the Pressure-Temperature Phase Diagram of Racemic Etifoxine, a Pharmaceutical Ingredient with Anxiolytic Properties 104 2019-11-13 0.413462 10260353
368 62 Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets 92 2019-11-25 0.673913 10308053
661 75 Double-Emulsion Copolyester Microcapsules for Sustained Intraperitoneal Release of Carboplatin 110 2019-11-07 0.681818 9911636
301 63 How to Assess the Relative Volume Change of Reversible Metal Hydrides Easily, Speedily and Concisely (Enough) with a Surprising Relevance for Clarifying Thermodynamic Tailoring Effects 91 2019-11-26 0.692308 10316819
382 77 Orbital Phase Perspective of Goodenough-Kanamori-Anderson Rules (GKA Rules) in Superexchange Interaction 104 2019-11-13 0.740385 10251563
488 77 Infra-Red Assisted Synthesis of Prebiotic Glycine 102 2019-11-15 0.754902 10275917
313 68 Synthesis of Ordered Microporous/Macroporous MOF-808 through Modulator-Induced Defect Formation, and Surfactant Self-Assembly Strategies 90 2019-11-27 0.755556 10316924
270 85 Application of Amino Transaminases in a Disperse System for the Biotransformation of Hydrophobic Substrates 112 2019-11-05 0.758929 10087331
388 84 A Dual signal On-Off Fluorescent Nanosensor for the Simultaneous Detection of Copper and Creatinine 109 2019-11-08 0.770642 10247081
185 80 Rotatory Response of Molecular Electron Momentum Densities in Linear, Homogeneous Weak Electric Fields : A Topographical Analysis 97 2019-11-20 0.824742 10280339
284 76 N1-Benzofused Modification of Fluoroquinolones Reduces Activity Against Gram- Negative Bacteria 92 2019-11-25 0.826087 10311686
294 75 Titanium-Mediated Catalytic Hydrogenation of Monocyclic and Polycyclic Arenes 90 2019-11-27 0.833333 10325204
225 77 Integrating Disciplines in a Plant Chemistry Laboratory Module to Enhance Interdisciplinary and Scientific Thinking in Undergraduate Students 90 2019-11-27 0.855556 10325984
216 77 Can Metal Organic Frameworks Outperform Adsorptive Removal of Harmful Phenolic Compound 2-Chlorophenol by Activated Carbon? 90 2019-11-27 0.855556 10320752
346 95 Light-Addressable Electrochemical Sensing of Dopamine Using on N-Silicon/gold Schottky Junctions 109 2019-11-08 0.87156 10246820
269 79 Insight on the Factors Controlling the Equilibrium of Allylic Azides 88 2019-11-29 0.897727 11094986
337 104 Automated Platform for Cell Selection and Separation Based on Four-Dimensional Motility and Matrix Degradation 111 2019-11-06 0.936937 10108697
410 85 Insights into Charge Transfer at the Cluster/semiconductor Interface for In-Depth Understanding the Role of Atomically Precise Silver Cluster 88 2019-11-29 0.965909 11012369
287 96 Scalable Approach to High Coverages on Oxides via Iterative Training of a Machine-Learning Algorithm 97 2019-11-20 0.989691 10288514
423 109 The ABCs (and Ds) of Class I Terpene Cyclase (?C), Trans- Head-to-Tail (?HT) and Head-to-Head (?HH) Prenyltransferase Structures and Mechanisms of Action 110 2019-11-07 0.990909 10122638
311 98 Spatially Resolving Anharmonic Lattice Dynamics in Molecular Crystals With X-Ray Diffraction and Terahertz Spectroscopy 97 2019-11-20 1.01031 10277783
159 89 Architecture of Allosteric Structure. Demonstration of the Fundamental Element of Allosteric Structure of Human Hemoglobin. O2-Equilibrium Binding Curve of Purified Human Hemoglobin in an Effector-Free Supporting Electrolyte. 88 2019-11-29 1.01136 10717343
224 93 Aroylacetylene Based Amino-Yne Click Polymerization toward Nitrogen Containing Polymers 90 2019-11-27 1.03333 10431260
233 98 A General Approach to Combine the Advantages of Collinear and Non-Collinear Spectrometer Designs in Phase-Resolved Second Order Nonlinear Spectroscopy 92 2019-11-25 1.06522 10288706
352 104 Droplet Factories: Synthesis and Assembly of Silver and Palladium Nanoparticles at the Liquid-Liquid Interface 97 2019-11-20 1.07216 10288556
162 114 Understanding the Influence of Manufacturing and Material Parameters on the Mechanical Properties of Polymer-Clay Composites: An Exploratory Statistical Analysis 105 2019-11-12 1.08571 10247522
531 96 Reversible Shifting of a Chemical Equilibrium by Light: The Case of Keto-Enol Tautomerism of a ?-Ketoester 88 2019-11-29 1.09091 11106347
157 96 Architecture of Allosteric Structure. Rate Equations, Rate Constants, and Equilibrium Constants for Reaction of: Hb4 with O2 and (HbO2)4 with Dithionate, in the Presence of 2,3-Bisphosphoglycerate 88 2019-11-29 1.09091 10844381
187 96 Resolution of the Equilibrium Constant for the T State ? RState Conformational Change of Human Hemoglobin into Endothermic and Exothermic Component Reactions 88 2019-11-29 1.09091 10838249
520 114 Probing the Complex Loading Dependent Structural Changes in Ultra-High Drug Loaded Polymer Micelles by Small-Angle Neutron Scattering 104 2019-11-13 1.09615 10259552
203 103 Improving UV Curing in Lignin-Containing Photopolymers for Stereolithography by Chemical Reduction and Acetylation 92 2019-11-25 1.11957 10299416
153 99 Architecture of Allosteric Structure. Equation of State Containing Three Unknown Quantities for Fractional Saturation of whole Human Blood with O2: Formatting the Adair Equation to Accommodate Ordered Equivalent Sequences of O2-Binding Reactions and a Single Conformation Change Not Concerted with O2 Binding 88 2019-11-29 1.125 10721087
549 104 Unexpected Electron Spin Density on the Axial Methionine Ligand in CuA Suggests Its Involvement in Electron Pathways 92 2019-11-25 1.13043 10295111
284 105 Discovery of a Small Molecule Probe to Rpn-6, an Essential Subunit of the 26S Proteasome 92 2019-11-25 1.1413 10312373
554 117 Using Machine Learning to Estimate Concentrations of Non-Targeted Chemicals Without Analytical Standards 102 2019-11-15 1.14706 10263296
373 109 Using FRET to Measure the Time it Takes for a Cell to Destroy a Virus 95 2019-11-22 1.14737 10299164
379 105 Capsaicin Entrapment in Metal-Organic Framework Material Derived from ?-Cyclodextrin 89 2019-11-28 1.17978 10484192
260 117 Synthesis and Styrene Copolymerization of Novel Fluoro and Oxy Ring-Disubstituted Isopropyl Phenylcyanoacrylates 97 2019-11-20 1.20619 10279751
299 107 Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH?O Hydrogen Bonds 88 2019-11-29 1.21591 11108792
524 120 Opening up Connectivity Between Documents, Structures and Bioactivity 97 2019-11-20 1.23711 10295546
322 113 First-Principles Study of the Electrochemical Sodiation of Rutile-Type Vanadium Dioxide 91 2019-11-26 1.24176 10317578
305 137 Structure and Stability of Cun Clusters (N = 1-4) Adsorbed on Stoichiometric and Defective 2D MoS2 110 2019-11-07 1.24545 10118324
347 128 Thermal Atomic Layer Deposition of Gold Nanoparticles: Controlled Growth and Size Selection for Photocatalysis 102 2019-11-15 1.2549 10262912
822 131 Magnesium-Accelerated Maillard Reactions Drive Differences in Adjunct and All-Malt Brewing 104 2019-11-13 1.25962 10257686
591 141 Cr(II) and Cr(I) PCP Pincer Complexes: Synthesis, Structure, and Catalytic Reactivity 110 2019-11-07 1.28182 10116692
204 144 The Influence of Polarization on the Spectral Density 111 2019-11-06 1.2973 10110998
713 146 A Sweet Galactose Transfer ? Metabolic Oligosaccharide Engineering as a Tool to Study Glycans in Plasmodium Infection 110 2019-11-07 1.32727 10119302
458 120 The Influence of Ozone: Superstoichiometric Oxygen in Atomic Layer Deposition of Fe2O3 Using tert-Butylferrocene and O3 90 2019-11-27 1.33333 10413779
238 118 Aggregation of Lipid A Variants: a Hybrid Particle-Field Model 88 2019-11-29 1.34091 11101637
256 118 Tautomer Database: A Comprehensive Resource for Tautomerism Analyses 88 2019-11-29 1.34091 10790369
968 140 Aryloxy Triester Phosphoramidates as Phosphoserine Biocleavable Masking Motifs 104 2019-11-13 1.34615 10260887
205 119 Capturing the Flexibility of a Protein-Ligand Complex with Enhanced Sampling Techniques: Binding Free Energies from Umbrella Sampling, REST2, and Bias Exchange 88 2019-11-29 1.35227 11106806
249 125 Computational Approach Choice in Modeling Flexible Enzyme Active Sites 92 2019-11-25 1.3587 10316177
307 126 Ultrasound Responsive Carbon Monoxide Releasing Micelle 92 2019-11-25 1.36957 10308071
472 143 Orbital Shaped Standing Waves Using Chladni Plates 104 2019-11-13 1.375 10255838
473 152 Modeling the OH-Initiated Oxidation of Mercury in the Global Atmosphere Without Violating Physical Laws 110 2019-11-07 1.38182 10062161
357 128 Eliciting Student Thinking About Acid-Base Reactions via App and Paper-Pencil Based Problem Solving 92 2019-11-25 1.3913 10295228
396 127 Performance of Electronic Structure Methods for the Description of H?ckel-M?bius Interconversions in Extended ?-Systems 89 2019-11-28 1.42697 10564115
357 144 Electrochemical Isoperibolic Calorimetry for D2O Electrolysis 100 2019-11-17 1.44 10269713
290 129 Molecular Weight Distribution of Kerogen with MALDI-TOF-MS 89 2019-11-28 1.44944 10565441
372 141 Rotaxanes with Dynamic Mechanical Chirality: Systematic Studies on Synthesis, Optical Resolution, Racemization, and Chiral-Prochiral Interconversion 97 2019-11-20 1.45361 10279208
410 131 Reversible Oxidative-Addition and Reductive-Elimination of Thiophene from a Titanium Complex and Its Thermally-Induced Hydrodesulfurization Chemistry 90 2019-11-27 1.45556 10321946
488 163 Size matters: Size Dependency of Gold Nanoparticles Interacting with Model Membranes 109 2019-11-08 1.49541 10246928
300 140 Sniff Olfactometry: Temporal effects on odorant mixture perception in humans 92 2019-11-25 1.52174 10293395
417 148 Amorphous Carbon Against Reduced Graphene Oxide in Li- and Na-Ion Electrochemical Storage Devices: The Case of Nb2O5 97 2019-11-20 1.52577 10274408
202 135 Modulated Structure Determination and Ion Transport Mechanism of Oxide-Ion Conductor CeNbO4+? 88 2019-11-29 1.53409 11109536
321 139 The Role of H-bonding in Phase Change Materials 90 2019-11-27 1.54444 10325726
300 161 Trace Analysis of Heavy Metals (Cd, Pb, Hg) Using 3D Printed graphene/PLA Composite Electrodes 104 2019-11-13 1.54808 10255859
420 151 A Universal Score for Deconvolution of Intact Protein and Native Electrospray Mass Spectra 97 2019-11-20 1.5567 10278041
260 138 Modeling Structure and Absorption Spectra of the Bacteriophytochrome-Based Fluorescent Protein IFP1.4 88 2019-11-29 1.56818 10297925
525 173 The Isolation of Pyrroloformamide Congeners and Characterization of Its Biosynthetic Gene Cluster from Streptomyces sp. CB02980 Revealed a Unified Mechanism for Dithiolopyrrolone Biosynthesis 110 2019-11-07 1.57273 10208717
810 177 Coibamide A Targets Sec61 to Prevent Biogenesis of Secretory and Membrane Proteins 111 2019-11-06 1.59459 10092182
247 141 First-Principles Characterization and Comparison of Clean, Hydrated, and Defect ?-Al2O3 (110) Surfaces 88 2019-11-29 1.60227 11154722
397 141 Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2 88 2019-11-29 1.60227 10794962
297 148 Fast Surface Immobilization of Native Proteins through Metal-Free Amino-yne Click Bioconjugation 92 2019-11-25 1.6087 10303412
311 142 Light- and Temperature-Assisted Spin State Annealing: Accessing the Hidden Multistability 88 2019-11-29 1.61364 10736867
239 144 Structure Evolution of Organic Compounds in Shale Plays by Spectroscopy (1H & 13C?NMR, XPS, and FTIR) Analysis 89 2019-11-28 1.61798 10050071
594 180 Biradical Formation by Deprotonation in Thiazole-Derivatives: The Hidden Nature of Dasatinib 111 2019-11-06 1.62162 10101419
439 169 Tandem Deoxygenative Hydrosilation of Carbon Dioxide with a Cationic Scandium Hydridoborate and B(C6F5)3 102 2019-11-15 1.65686 10267739
369 161 A New Data-Driven Interacting-Defect Model Describing Nanoscopic Grain Boundary Compositions in Ceramics 97 2019-11-20 1.65979 10277651
271 153 Quantum Mechanical/Molecular Mechanical investigation of the reduction mechanism of Cysteine Sulfinic acid of Peroxiredoxin via Sulfiredoxin 92 2019-11-25 1.66304 10316162
911 149 Linear Free Energy Relationships for Transition Metal Complex Chemistry: Opportunity or Pipe Dream? 88 2019-11-29 1.69318 10871882
288 168 Electrochemical Biomass Valorization on Gold-Metal Oxide Nanoscale Heterojunctions Enables Investigation of both Catalyst and Reaction Dynamics with Operando Surface-Enhanced Raman Spectroscopy 97 2019-11-20 1.73196 10287534
197 168 Effect of Metabolic Constraints on the Observable Isotope Fractionation Associated with Aerobic Biodegradation of Hexachlorocyclohexanes 97 2019-11-20 1.73196 10279283
508 160 Photochemical Doyle-Kirmse Reaction ? a Metal-Free Route to Allenes 92 2019-11-25 1.73913 10293221
374 182 Influence of Water Contamination on the SEI Formation in Li-Ion Cells: An Operando EQCM-D Study 104 2019-11-13 1.75 10255580
512 155 Boronate Ester Bullvalenes 88 2019-11-29 1.76136 10732838
425 185 Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size 105 2019-11-12 1.7619 10247528
554 157 In-situ Activation of a Highly Volatile and Thermally Stable Indium(III) Triazenide Precursor for Epitaxial Growth of Indium Nitride by Atomic Layer Deposition 89 2019-11-28 1.76404 10565588
653 157 Activity-Dependent Probes Containing Epsilon-N-Thioacyllysine and -Epsilon-N-Acyl-(Delta-Aza)lysine Residues 88 2019-11-29 1.78409 10315502
320 159 Incorporating Peptide Aptamers into Resistive Pulse Sensing 89 2019-11-28 1.78652 10593845
383 159 Optoelectronic Materials Based on Gaq3@ZIF-8 Metal-Organic Framework Composites for Solid-State Lighting 88 2019-11-29 1.80682 10315901
385 160 On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes 88 2019-11-29 1.81818 11089097
532 203 Making Soup: Preparing and Validating Molecular Simulations of the Bacterial Cytoplasm 111 2019-11-06 1.82883 10102289
528 161 A Cysteine Selenosulfide Redox Switch for Protein Chemical Synthesis 88 2019-11-29 1.82955 11110133
210 178 Strain Induced Tunability of the Electronic Properties of SrTiO3 Interfaces 97 2019-11-20 1.83505 10119230
587 179 Inverse Thermogelation of Aqueous Triblock Copolymer Solutions into Macroporous Shear-Thinning 3D Printable Inks 97 2019-11-20 1.84536 10283990
212 170 Tailorable Phase and Structural MnO2 as Electrode for Highly Efficient Hybrid Capacitive Desalination (HCDI) 92 2019-11-25 1.84783 10291976
640 205 Fast and Quantitative Phospholipidomic Analysis of SH-SY5Y Neuroblastoma Cell Cultures Using LC-MS/MS and 31P NMR 109 2019-11-08 1.88073 9626492
419 166 Relative and Absolute Structure Assignments of Alkenes Using Crystalline Osmate Derivatives for X-Ray Analysis 88 2019-11-29 1.88636 10830143
472 202 Direct Cyclization of Alkenyl Thioester via Transition Metal?hydrogen Atom Transfer/radical?polar Crossover Mechanism 105 2019-11-12 1.92381 10247813
607 204 Bacterial Peptidoglycan Stapling with Functionalized D-Amino Acids 105 2019-11-12 1.94286 10248764
352 175 Trends in the Adsorption of Oxygen and Li2O2 on Transition-metal Carbide Surfaces: A Theoretical Study 89 2019-11-28 1.96629 10508381
478 219 Analysis of Benzenoid Substitution Patterns in Small Molecule Active Pharmaceutical Ingredients 111 2019-11-06 1.97297 10115483
413 202 Towards Quaternary Alloy Au-Pd Catalysts For Direct Synthesis of Hydrogen Peroxide 102 2019-11-15 1.98039 10262744
422 202 Representation of Molecular Structures with Persistent Homology Leads to the Discovery of Molecular Groups with Enhanced CO2 Binding 102 2019-11-15 1.98039 10263293
582 221 Supramolecular Polymerization Provides Non-Equilibrium Product Distributions of Imine-Linked Macrocycles 111 2019-11-06 1.99099 10093610
350 196 Increasing the Cytotoxicity of Ru(II) Polypyridyl Complexes by Tuning the Electronic Structure of Dioxo Ligands 97 2019-11-20 2.02062 10280507
881 192 Drug Derived Fluorescent Probes for the Specific Visualization of Cannabinoid Type 2 Receptor - A Toolbox Approach 95 2019-11-22 2.02105 10283027
683 213 Ab initio Molecular Dynamics of CdSe Quantum Dots Doped Glasses 102 2019-11-15 2.08824 10272041
432 209 A Method for Accurately Predicting Solvation Structure 97 2019-11-20 2.15464 10288314
635 197 Microbe Engineering of Guaia-6,10(14)-diene as a Building Block for the Semisynthetic Production of Plant-Derived (?)-Englerin A 90 2019-11-27 2.18889 10333625
275 193 Enhanced Li+ Conduction Within Single-Ion Conducting Crosslinked Gel via Reduced Cation-Polymer Interaction 88 2019-11-29 2.19318 11102762
606 199 Functional Ionic Porous Frameworks Based on Triaminoguanidinium for CO2 Conversion and Combating Microbes 90 2019-11-27 2.21111 10332431
733 235 Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations 105 2019-11-12 2.2381 10032218
349 197 Quantum Control of Ultrafast Internal Conversion using Nano-Confined Virtual Photons 88 2019-11-29 2.23864 11164796
1542 250 Is There a Gender Gap in Chemical Sciences Scholarly Communication? 111 2019-11-06 2.25225 10115936
318 199 Is Preservation of Symmetry Necessary for Coarse-Graining? 88 2019-11-29 2.26136 10728128
405 250 Boosting Solar Steam Generation by Using AIE Photothermal Molecule-Doped 3D Nanofibrous Aerogel with Self-Pumping Water Function 110 2019-11-07 2.27273 10172969
1039 238 Radiolysis Generates a Complex Organosynthetic Chemical Network 104 2019-11-13 2.28846 10148684
789 252 Fluorine Mass Balance and Suspect Screening in Marine Mammals from the Northern Hemisphere 110 2019-11-07 2.29091 10128653
569 211 Metal Oxide Decorated Porous Carbons from Controlled Calcination of a Metal-Organic Framework 92 2019-11-25 2.29348 10314374
677 255 Phase Dependent Encapsulation and Release Profile of ZIF-Based Biocomposites 111 2019-11-06 2.2973 10059935
498 212 Effective Lignin-First Fractionation of Softwood Lignocellulose Using a Mild Dimethyl Carbonate Organosolv Process 92 2019-11-25 2.30435 10310945
331 203 Molecular Recognition Promotes Band Alignment in 3-D Covalent Organic Frameworks for Co-Crystalline Organic Photovoltaics 88 2019-11-29 2.30682 10792877
677 213 A Bayesian Framework for Adsorption Energy Prediction on Bimetallic Alloy Catalysts 92 2019-11-25 2.31522 10295129
643 204 Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models 88 2019-11-29 2.31818 9985079
718 205 A Simple Method for Identifying the Thermodynamic Limits to the Specific Energy of Electrochemical Energy Storage Systems 88 2019-11-29 2.32955 8799188
876 224 Highly Specific, Fluorescent Cannabinoid Type 2 Receptor Probes Enable Applications in Microscopy, Flow Cytometry and FRET-based Binding Assays 95 2019-11-22 2.35789 10288547
467 218 Thermal Decomposition Kinetics of Glyphosate (GP) and its Metabolite Aminomethylphosphonic Acid (AMPA) 92 2019-11-25 2.36957 9860753
930 215 Demystifying and Unravelling the Factual Molecular Structure of the Biopolymer Sporopollenin 90 2019-11-27 2.38889 10059860
521 270 Controlling Eu2+ Substitution towards a Narrow-Band Green-Emitting Borate Phosphor NaBaB9O15:Eu2+ 111 2019-11-06 2.43243 10110773
515 215 Resonant Ta Doping for Enhanced Mobility in Transparent Conducting SnO2 88 2019-11-29 2.44318 10561145
581 237 Direct Read and Quantify Damage Nucleotide from an Oligonucleotide Using a Single Molecule Interface 97 2019-11-20 2.4433 10080638
642 221 Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols 90 2019-11-27 2.45556 10317947
596 227 Fluorescent Lewis Adducts: A Refined Guide for Lewis Acidity 92 2019-11-25 2.46739 10292957
867 278 Convergent Synthesis of Trisubstituted Tetrahydrofurans via Bis-Thermally Reactive 1,5-Diene-Tert-Butyl Carbonates. 111 2019-11-06 2.5045 10110536
485 232 Solid-State Phase Transformation and Self-Assembly of Amorphous Nanoparticles into Higher-Order Mineral Structures 92 2019-11-25 2.52174 10292759
379 245 Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond 97 2019-11-20 2.52577 10283678
611 230 Light-Powered, yet Chemically Fueled, Dissipative DNA Systems with Transient Lifecycles 89 2019-11-28 2.58427 10453769
639 287 Enhancing Binding Affinity of an Intrinsically Disordered Protein by ?-Methylation of Key Amino Acid Residues 111 2019-11-06 2.58559 10113128
689 238 Note of Caution for the Aqueous Behavior of Metal-based Drug Candidates 91 2019-11-26 2.61538 10344146
698 290 Chemi-Structural Stabilization of Formamidinium Lead Iodide Perovskite by Using Embedded Quantum Dots for High-Performance Solar Cells 109 2019-11-08 2.66055 10236950
313 246 Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations 92 2019-11-25 2.67391 10284266
686 298 Controlling Supramolecular Plasticity through Stoichiometry 110 2019-11-07 2.70909 10117343
1072 280 A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules 102 2019-11-15 2.7451 10263077
654 288 Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids 104 2019-11-13 2.76923 9912860
497 257 Extension and Evaluation of the D4 London Dispersion Model for Periodic Systems 92 2019-11-25 2.79348 10299428
504 258 A Double-Dysprosocenium Single-Molecule Magnet Bound Together with Neutral Ligands 92 2019-11-25 2.80435 10312304
807 259 Synthesis of Spongidine A, D and Petrosaspongiolide L Methyl Ester Using Pyridine C-H Functionalization 92 2019-11-25 2.81522 10303883
652 295 Exchange-Biasing in a Dinuclear Dysprosium(III) Single-Molecule Magnet with a Large Energy Barrier for Magnetization Reversal 104 2019-11-13 2.83654 10260494
914 276 Molecular Engineering Strategies for Symmetric Aqueous Organic Redox Flow Batteries 97 2019-11-20 2.84536 10288553
712 297 Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning 102 2019-11-15 2.91176 10265639
779 264 Highly Enantioselective Synthesis of Indazoles with a C3-Quaternary Chiral Center Using CuH Catalysis 90 2019-11-27 2.93333 10324400
698 268 Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations 90 2019-11-27 2.97778 7976474
1810 308 Catalytic Resonance Theory: Parallel Reaction Pathway Control 102 2019-11-15 3.01961 10271090
518 294 Covalently Tethered Rhodamine Voltage Reporters for High Speed Functional Imaging in Brain Tissue 95 2019-11-22 3.09474 10301735
931 316 Sterically Controlled C?H Olefination of Heteroarenes 102 2019-11-15 3.09804 10099058
770 350 PET-RAFT Facilitated 3D Printing of Polymeric Materials 111 2019-11-06 3.15315 10116122
880 367 Directed Evolution of an Fe??-Dependent Halogenase for Asymmetric C(sp?)-H Chlorination 112 2019-11-05 3.27679 10087298
1143 330 Synthesis of Vitisin A & D: Thermal Isomerization Enabled by a Persistent Radical Equilibrium 95 2019-11-22 3.47368 10294826
884 311 Simulating Protein-Ligand Binding with Neural Network Potentials 88 2019-11-29 3.53409 11051315
331 343 Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds 97 2019-11-20 3.53608 10272647
356 312 Design of AIEgens for Near-Infrared IIb Imaging Through Structural Modulation at Molecular and Morphological Levels 88 2019-11-29 3.54545 10728086
480 357 Molar Volume Mismatch: A Malefactor for Irregular Metallic Electrodeposition in Solid Electrolytes 100 2019-11-17 3.57 10266635
568 353 Nanomaterials Synthesis Insights from Machine Learning of Scientific Articles by Extracting, Structuring, and Visualizing Knowledge 97 2019-11-20 3.63918 10278164
1387 419 Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence 110 2019-11-07 3.80909 10119299
845 349 A Bioorthogonal Click Chemistry Toolbox for Targeted Synthesis of Branched and Well-Defined Protein-Protein Conjugates 91 2019-11-26 3.83516 10743344
682 415 A General Techno-Economic Model for Evaluating Emerging Electrolytic Processes 105 2019-11-12 3.95238 9722528
736 350 Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics. 88 2019-11-29 3.97727 8798285
1203 361 Enantiomerically Enriched Tetrahydropyridine Allyl Chlorides 90 2019-11-27 4.01111 8181686
951 353 Models for Understanding Divergent Reactivity in Lewis Acid-Catalyzed Transformations of Carbonyls and Olefins 88 2019-11-29 4.01136 11119883
649 403 Autonomous Discovery of Battery Electrolytes with Robotic Experimentation and Machine-Learning 97 2019-11-20 4.15464 10282112
677 378 DNP-enhanced NMR of Lithium Dendrites: Selective Observation of the Solid?Electrolyte Interphase 88 2019-11-29 4.29545 10298438
1331 451 Total Synthesis of Axially-Chiral Cannabinols: A New Platform for Cannabinoid-Based Drug Discovery 104 2019-11-13 4.33654 10251035
1043 490 Investigating Electrode Flooding in a Flowing Electrolyte, Gas-Fed Carbon Dioxide Electrolyzer 112 2019-11-05 4.375 9807989
687 408 Electrocatalytic CO2 Reduction to Formate with Molecular Fe(III) Complexes Containing Pendent Proton Relays 92 2019-11-25 4.43478 9120635
1489 482 A Molecular Computing Approach to Solving Optimization Problems via Programmable Microdroplet Arrays 105 2019-11-12 4.59048 10250897
1402 430 3-Bromotetrazine: A Versatile Precursor for the Synthesis of 3-Monosubstituted s-Tetrazines and the Labelling of Macromolecules 89 2019-11-28 4.83146 10518857
1538 461 Overcoming Limitations in Dual Photoredox/Nickel catalyzed C?N Cross-Couplings due to Catalyst Deactivation 92 2019-11-25 5.01087 10298735
1056 467 Click Chemistry Expedited Radiosynthesis: Sulfur [18F]fluoride Exchange of Aryl Fluorosulfates 92 2019-11-25 5.07609 10314647
5761 514 Machine Learning Accurate Exchange and Correlation Functionals of the Electronic Density 97 2019-11-20 5.29897 9947312
965 477 Defect-Mediated Conductivity Enhancements in Na3-xPn1-xWxS4 (Pn = P, Sb) using Aliovalent Substitutions 88 2019-11-29 5.42045 9943961
373 478 Two-Dimensional Noble-Metal Dichalcogenides and Phosphochalcogenides 88 2019-11-29 5.43182 10693025
1524 535 Dearomative Photocatalytic Construction of Bridged 1,3-Diazepanes 97 2019-11-20 5.51546 10284104
1298 495 Photocontrolled Synthesis of N-Type Conjugated Polymers 88 2019-11-29 5.625 8378405
2483 541 Strong and Confined Acid Catalysts Impart Stereocontrol onto the Non-Classical 2-Norbornyl Cation 94 2019-11-23 5.75532 10887914
1443 539 Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs) 92 2019-11-25 5.8587 9860906
1756 573 Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees 97 2019-11-20 5.90722 9698861
1258 521 Proximity Effect in Crystalline Framework Materials: Stacking-Induced Functionality in MOFs and COFs 88 2019-11-29 5.92045 9912812
993 629 Contrasting Arene, Alkene, Diene, and Formaldehyde Hydrogenationin H-ZSM-5, H-SSZ-13, and H-SAPO-34 Zeolite Frameworks during MTO 102 2019-11-15 6.16667 9725948
1062 603 Steady-State Kinetics of the Autocatalytic Zymogen Activation: A Comparison with the Michaelis-Menten Reaction Mechanism 90 2019-11-27 6.7 8847596
2174 703 Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost 102 2019-11-15 6.89216 10052048
1797 653 Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex 90 2019-11-27 7.25556 10347566
2391 837 Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob?s Ladder 109 2019-11-08 7.6789 7466426
1682 837 An Amphiphilic Polymer-Supported Strategy Enables Chemical Transformations Under Anhydrous Conditions for DNA-Encoded Library Synthesis 104 2019-11-13 8.04808 8174864
2943 860 Targeted Desialylation Overcomes Glyco-Immune Checkpoints and Potentiates the Anticancer Immune Response in Vivo 92 2019-11-25 9.34783 8187146
2556 833 The Master Key to the Problem of Reversible Chemical Hydrogen Storage is 12 kJ (mol H<sub>2</sub>)<sup>-1</sup> 88 2019-11-29 9.46591 6940379
3292 1101 Para-Selective Borylation of Monosubstituted Benzenes Using a Transient Mediator 110 2019-11-07 10.0091 8148725
1514 1056 Microbial Cleavage of C?F Bonds in Per- and Polyfluoroalkyl Substances via Dehalorespiration 88 2019-11-29 12 8245679
3483 1410 The Devil in the Details: What Everybody Should Know When Running DFT Calculations 110 2019-11-07 12.8182 10187756
2313 1376 On the design of precision nanomedicines 105 2019-11-12 13.1048 5647969
4082 1392 Structure-Based Design of a Macrocyclic PROTAC 97 2019-11-20 14.3505 8967941
16206 4935 Lysosome Targeting Chimeras (LYTACs) for the Degradation of Secreted and Membrane Proteins 97 2019-11-20 50.8763 7927061
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