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Density-Functional Theory for Time-Dependent Systems

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Quantum-chemical insights from deep tensor neural networks

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Tunable multifunctional topological insulators in ternary Heusler compounds

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Machine learning molecular dynamics for the simulation of infrared spectra

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Low-Depth Quantum Simulation of Materials

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Chemical Characterization of the Smallest S -Nitrosothiol, HSNO; Cellular Cross-talk of H 2 S and S -Nitrosothiols

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Calculations of Li-Ion Diffusion in Olivine Phosphates

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Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

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Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

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Microbial Cleavage of C–F Bonds in Two C6 Per- and Polyfluorinated Compounds via Reductive Defluorination

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Ab initio Path Integral Monte Carlo Results for the Dynamic Structure Factor of Correlated Electrons: From the Electron Liquid to Warm Dense Matter

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Carboxylate Binding Modes in Zinc Proteins: A Theoretical Study

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Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine

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The role of the long‐range exchange corrections in the description of electron delocalization in aromatic species

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Assignment of the lowest-lying THz absorption signatures in biotin and lactose monohydrate by solid-state density functional theory

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Reductive defluorination of branched per-and polyfluoroalkyl substances with cobalt complex catalysts

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Mechanisms of Organocatalytic Amidation and Trans-Esterification of Aromatic Esters As a Model for the Depolymerization of Poly(ethylene) Terephthalate

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Enantioselective Ring-Opening Polymerization of rac-Lactide Dictated by Densely Substituted Amino Acids

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Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

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Computational and experimental investigations of one-step conversion of poly(carbonate)s into value-added poly(aryl ether sulfone)s

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How theory and simulation can drive fuel cell electrocatalysis

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Electrical properties of molybdenum disulfide MoS2. Experimental study and density functional calculation results

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Update to the General Amber Force Field for Small Solutes with an Emphasis on Free Energies of Hydration

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Coordination ring-opening polymerization of cyclic esters: A critical overview of DFT modeling and visualization of the reaction mechanisms

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How do the Hückel and Baird Rules Fade away in Annulenes?

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Second-order Jahn-Teller effect on carbon4N+2member ring clusters

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First-principle prediction of half-metallic ferrimagnetism in Mn-based full-Heusler alloys with highly ordered structure

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Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design

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The effect of the sixth sulfur ligand in the catalytic mechanism of periplasmic nitrate reductase

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E Stereoregular 1,1 and 1,3 Constitutional Units from 1,3-Butadiene in Copolymerizations Catalyzed by a Highly Hindered C2 Symmetric Metallocene

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Butadiene Insertion and Constitutional Units in Ethene Copolymerizations by C2-Symmetric Metallocenes

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The catalytic mechanism of fluoroacetate dehalogenase: a computational exploration of biological dehalogenation

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Mechanistic Investigations of the Stereoselective Rare Earth Metal-Mediated Ring-Opening Polymerization of β-Butyrolactone

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Finely tunable NIR‐II organic scaffolds for fluorescence/photoacoustic duplex imaging–guided noninvasive photothermal therapy of glioblastoma

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The molecular structure of C6: A theoretical investigation

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Enumeration of de novo inorganic complexes for chemical discovery and machine learning

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A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide:GalNAc transferase-T2

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Understanding Water–Zeolite Interactions: On the Accuracy of Density Functionals

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Substrate Specificity of Fluoroacetate Dehalogenase: An Insight from Crystallographic Analysis, Fluorescence Spectroscopy, and Theoretical Computations

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A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations

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An Aminoimidazole Radical Intermediate in the Anaerobic Biosynthesis of the 5,6-Dimethylbenzimidazole Ligand to Vitamin B12

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Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning

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In-insect synthesis of oxygen-doped molecular nanocarbons

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Metal‐Bridging Cyclic Bilatriene Analogue Affords Stable π‐Radicaloid Dyes with Near‐Infrared II Absorption

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