asap [ASAP] Polarizable Molecular Dynamics Simulations of Two <italic toggle="yes">c-kit</italic> Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion Sampling By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00191 Full Article
asap [ASAP] Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01300 Full Article
asap [ASAP] Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2 By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b00917 Full Article
asap [ASAP] Introducing Virtual Oligomerization Inhibition to Identify Potent Inhibitors of Aß Oligomerization By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00185 Full Article
asap [ASAP] Implementation of Coherent Switching with Decay of Mixing into the SHARC Program By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00112 Full Article
asap [ASAP] Stability of Two-Quartet G-Quadruplexes and Their Dimers in Atomistic Simulations By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01068 Full Article
asap [ASAP] Reduced-Order Modeling Approach for Electron Transport in Molecular Junctions By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01090 Full Article
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asap [ASAP] Binding Dynamics of siRNA with Selected Lipopeptides: A Computer-Aided Study of the Effect of Lipopeptides’ Functional Groups and Stereoisomerism By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01261 Full Article
asap [ASAP] Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in Amber By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00258 Full Article
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asap [ASAP] OPUS-Fold: An Open-Source Protein Folding Framework Based on Torsion-Angle Sampling By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00186 Full Article
asap [ASAP] Generalized Moment Correction for Long-Ranged Electrostatics By feedproxy.google.com Published On :: Thu, 07 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01003 Full Article
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asap [ASAP] Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00138 Full Article
asap [ASAP] Charge Interactions Modulate the Encounter Complex Ensemble of Two Differently Charged Disordered Protein Partners of KIX By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01264 Full Article
asap [ASAP] Artificial Neural Networks Applied as Molecular Wave Function Solvers By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01132 Full Article
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asap [ASAP] Electrochemical Oxidative Phosphorylation of Aldehyde Hydrazones By feedproxy.google.com Published On :: Tue, 28 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01343 Full Article
asap [ASAP] Thiol Activation toward Selective Thiolation of Aromatic C–H Bond By feedproxy.google.com Published On :: Tue, 28 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01050 Full Article
asap [ASAP] A One-Pot Iodo-Cyclization/Transition Metal-Catalyzed Cross-Coupling Sequence: Synthesis of Substituted Oxazolidin-2-ones from <italic toggle="yes">N</italic>-Boc-allylamines By feedproxy.google.com Published On :: Tue, 28 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01114 Full Article
asap [ASAP] Efficient Synthesis of 1,4-Thiazepanones and 1,4-Thiazepanes as 3D Fragments for Screening Libraries By feedproxy.google.com Published On :: Wed, 29 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01230 Full Article
asap [ASAP] Stereochemical Relay through a Cationic Intermediate: Helical Preorganization Dictates Direction of Conrotation in the <italic toggle="yes">halo</italic>-Nazarov Cyclization By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01330 Full Article
asap [ASAP] Pd-Catalyzed Cross-Coupling of Highly Sterically Congested Enol Carbamates with Grignard Reagents via C–O Bond Activation By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01127 Full Article
asap [ASAP] Catalytic C–C Cleavage/Alkyne–Carbonyl Metathesis Sequence of Cyclobutanones By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01317 Full Article
asap [ASAP] Photochemical Oxidation Specific to Distorted Aromatic Amines Providing <italic toggle="yes">ortho</italic>-Diketones By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01190 Full Article
asap [ASAP] Synthesis of Stable, High-SOMO Zwitterionic Radicals: Enabling Intermolecular Electron Transfer between Naphthalenediimides By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01263 Full Article
asap [ASAP] Visible-Light-Induced Palladium-Catalyzed Intermolecular Narasaka–Heck Reaction at Room Temperature By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01267 Full Article
asap [ASAP] Chiral Binaphthyl Box-Copper-Catalyzed Enantioselective Tandem Michael–Ketalization Annulations for Optically Active Aryl and Heteroaryl Fused Bicyclicnonanes By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01221 Full Article
asap [ASAP] Ruthenium-Catalyzed Asymmetric <italic toggle="yes">N</italic>-Acyl Nitrene Transfer Reaction: Imidation of Sulfide By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01373 Full Article
asap [ASAP] Self-Catalyzed Rapid Synthesis of <italic toggle="yes">N</italic>-Acylated/<italic toggle="yes">N</italic>-Formylated a-Aminoketones and <italic toggle="yes">N</italic>-Hydroxymethyl By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01206 Full Article
asap [ASAP] Acylation of Aryl Halides and a-Bromo Acetates with Aldehydes Enabled by Nickel/TBADT Cocatalysis By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01121 Full Article
asap [ASAP] Pd-Catalyzed Regiodivergent Synthesis of Diverse Oxindoles Enabled by the Versatile Heck Reaction of Carbamoyl Chlorides By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01197 Full Article
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asap [ASAP] Copper-Catalyzed Oxyvinylation of Diazo Compounds By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01150 Full Article
asap [ASAP] K<sub>2</sub>S as Sulfur Source and DMSO as Carbon Source for the Synthesis of 2-Unsubstituted Benzothiazoles By feedproxy.google.com Published On :: Sun, 03 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c00994 Full Article
asap [ASAP] Palladium-Catalyzed Cascade Decarboxylative Amination/6-<italic toggle="yes">endo-dig</italic> Benzannulation of <italic toggle="yes">o</italic>-Alkynylarylketones with <italic toggle="yes"&g By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01183 Full Article
asap [ASAP] DNA Compatible Intermolecular Wittig Olefination for the Construction of a, ß-Unsaturated Carbonyl Compounds By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01215 Full Article
asap [ASAP] Selective Synthesis of Secondary Alkylboronates: Markovnikov-Selective Hydroboration of Vinylarenes with Bis(pinacolato)diboron Catalyzed by a Nickel Pincer Complex By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01416 Full Article
asap [ASAP] Organocatalytic Regiodivergent Ring Expansion of Cyclobutanones for the Enantioselective Synthesis of Azepino[1,2-<italic toggle="yes">a</italic>]indoles and Cyclohepta[<italic toggle="yes">b</italic>]ind By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01406 Full Article
asap [ASAP] Hydrogenation or Dehydrogenation of N-Containing Heterocycles Catalyzed by a Single Manganese Complex By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01273 Full Article
asap [ASAP] Catalytic, Enantioselective C2-Functionalization of 3-Aminobenzofurans Using N-Heterocyclic Carbenes By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01112 Full Article
asap [ASAP] Stereoselective Asymmetric Synthesis of Pyrrolidines with Vicinal Stereocenters Using a Memory of Chirality-Assisted Intramolecular S<sub>N</sub>2' Reaction By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01307 Full Article
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asap [ASAP] Enantioselective Copper-Catalyzed Remote C(sp<sup>3</sup>)–H Alkynylation of Linear Primary Sulfonamides By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01325 Full Article
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