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First Principles Determination of Electronic Excitations Induced by Charged Particles
David Lingerfelt
2019-02-15T21:16:41Z
The Influence of Residence Time Distribution on Continuous Flow Polymerization
Marcus Reis
2019-02-15T21:14:34Z
Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability
Oliver Laufkötter
2019-02-15T21:13:45Z
Rapid, Refined, and Robust Method for Expression, Purification, and Characterization of Recombinant Human Amyloid-beta M1-42
Priya Prakash
2019-02-15T21:10:37Z
Structure, anion, and solvent effects on cation response in ESI-MS
Isaac Omari
2019-02-15T20:45:10Z
Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics
Markus Lill
2019-02-15T20:44:33Z
Incorporating Elements of Green and Sustainable Chemistry in General Chemistry via Systems Thinking
Tom Holme
2019-02-15T20:43:23Z
From Inhibition to Degradation: Targeting the Anti-apoptotic Protein Myeloid Cell Leukemia 1(MCL1)
James Papatzimas
2019-02-15T20:42:31Z
Visible Light-Induced Sulfonylation/Arylation of Styrenes in a Double Radical Three-Component Photoredox Reaction
Benjamin Lipp
2019-02-15T20:40:52Z
Synthesis, Characterization, and Post-Synthetic Modification of a Micro/Mesoporous Zirconium-Tricarboxylate Metal-Organic Framework: Towards the Addition of Acid Active Sites
Carolina Ardila-Suárez
2019-02-15T20:39:57Z
PubChem and ChEMBL Beyond Lipinski
Alice Capecchi
2019-02-15T20:38:07Z
Quantum Mechanical Calculations Suggest That Lignin Polymerization Is Kinetically Controlled
Terry Gani
2019-02-15T20:35:56Z
A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States
Marta Lopez Vidal
2019-02-15T20:34:57Z
Ab Initio Molecular Dynamics Simulations of the Ferroelectric-Paraelectric Phase Transition in Sodium Nitrite
Johannes P. Dürholt
2019-02-14T16:15:15Z
Uncatalysed Oxidative C‒H Amination of 9,10-Dihydro-9-Heteroanthracenes: A Mechanistic Study
Nicolaas P. van Leest
2019-02-14T16:10:31Z
Temperature-Dependent Electronic Structure of Bixbyite α-Mn2O3 and the Importance of a Subtle Structural Change on Oxygen Electrocatalysis
Junais Mokkath
2019-02-14T16:05:03Z
Plasmonic Nanocavities Enable Self-Induced Electrostatic Catalysis
Claudia Climent
2019-02-14T16:03:49Z
Regio- and Diastereoselective Intermolecular [2+2] Cycloadditions Photocatalyzed by Quantum Dots
Yishu Jiang
2019-02-14T15:57:45Z
Two-Dimensional Near-Infrared and Shortwave Infrared Molecular Aggregates: Taking Kasha’s Model to the Next Dimension
Arundhati Deshmukh
2019-02-14T15:52:59Z
The Clinically Used Iron Chelator Deferasirox is an Inhibitor of Epigenetic JumonjiC Domain-Containing Histone Demethylases
Manfred Jung
2019-02-14T15:48:54Z
A programmable chemical computer with memory and pattern recognition
Leroy Cronin
2019-02-13T17:22:15Z
Exploring the stochasticity of chemical processes in an automated robotic crystallization platform to generate random numbers
Leroy Cronin
2019-02-13T17:20:56Z
Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments
Leroy Cronin
2019-02-13T17:19:39Z
Emergence of Function and Selection from Recursively Programmed Polymerisation Reactions in Mineral Environments
David Doran
2019-02-13T17:18:44Z
Taming Combinatorial Explosion of the Formose Reaction via Recursion within Mineral Environments
Leroy Cronin
2019-02-13T17:18:08Z
Local Structure and Orientational Ordering in Liquid Bromoform
Jacob J. Shephard
2019-02-13T17:04:02Z
Genetically Tunable Enzymatic C‒H Amidation for Lactam Synthesis
Inha Cho
2019-02-13T17:02:35Z
Dynamism and Cooperativity Essential for Efficient Catalysis in Aspergillus Niger Monoamine Oxidase
Christian Curado-Carballada
2019-02-13T16:54:00Z
Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory
Stefan Vuckovic
2019-02-13T16:52:41Z
Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins
Joao Victor de Souza Cunha
2019-02-13T16:48:23Z
A Stable, Non-corrosive Perfluorinated Pinacolatoborate Mg Electrolyte for Rechargeable Mg Batteries
Jian Luo
2019-02-13T16:40:13Z
Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations
Michael Wall
2019-02-13T16:39:17Z
Predicting the Strength of Stacking Interactions Between Heterocycles and Aromatic Amino Acid Side Chains
Andrea N. Bootsma
2019-02-12T15:52:21Z
Bayesian Optimization for Conformer Generation
Lucian Chan
2019-02-12T15:51:00Z
Advancing the Reactivity and Selectivity in Covalent and Coordination Mechanochemistry by Thermally-Controlled Milling
Nikola Cindro
2019-02-12T15:47:30Z
Experimental and Theoretical Evidence for Nitrogen–Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations
Ryan Baxter
2019-02-12T15:42:39Z
Cosolvent Analysis Toolkit (CAT): A Robust Hotspot Identification Platform for Cosolvent Simulations of Proteins to Expand the Druggable Proteome
Francesc Sabanés Zariquiey
2019-02-12T15:42:06Z
Click, Zoom, Explore: Interactive 3D (i-3D) Figures in Standard Manuscript PDFs
Sourav Chatterjee
2019-02-12T15:41:25Z
Long-Range Entropic Effects on Protein Intrinsically Disordered Regions
Joao Victor de Souza Cunha
2019-02-12T15:31:24Z
Interaction of Neutral Donors with Methylaluminoxane
Harmen S. Zijlstra
2019-02-12T15:29:33Z