Algicidal bacteria-derived membrane vesicles as shuttles mediating cross-kingdom interactions between bacteria and algae

Advancing Ionic Liquid Research with pSCNN: A Novel Approach for Accurate Normal Melting Temperature Predictions

Accurate Structural Elucidation of Samoquasine A and an Unknown Homologue Using a Computation-Based Machine Learning Protocol

Deforming lanthanum trihydride for superionic conduction

Sodium Carbazolide and Derivatives as Solid-State Electrolytes for Sodium-Ion Batteries

Transition Metal-Free Hydrogenolysis of Anilines to Arenes Mediated by Lithium Hydride

Fabrication of Lithium Indolide and Derivates for Ion Conduction

Mechanism Investigation on Direct Conversion of Methane over a Mononuclear Rh-ZSM-5 Catalyst: Multiple Roles of CO

Synergizing Surface Hydride Species and Ru Clusters on Sm2O3 for Efficient Ammonia Synthesis

Insights into the Mechanism of Metal-Catalyzed Transformation of Oxime Esters: Metal-Bound Radical Pathway vs Free Radical Pathway

Enabling Semihydrogenation of Alkynes to Alkenes by Using a Calcium Palladium Complex Hydride

Auto-classification of biomass through characterization of their pyrolysis behaviors using thermogravimetric analysis with support vector machine algorithm: case study for tobacco

Insights into the mechanism of fatty acid photodecarboxylase: A theoretical investigation

Developing Ideal Metalorganic Hydrides for Hydrogen Storage: From Theoretical Prediction to Rational Fabrication

Auto Classification of Biomass through Characterization of their Pyrolysis Behaviors by using Thermogravimetric Analysis with Support Vector Machine Algorithm: Case Study for Tobacco

Pharmacological Targeting of Vacuolar H+-ATPase via Subunit V1G Combats Multidrug-Resistant Cancer

xOPBE: A Specialized Functional for Accurate Prediction of 13C Chemical Shifts

Biosynthesis and Chemical Diversification of Verucopeptin Leads to Structural and Functional Versatility

Metallo-N-Heterocycles - A new family of hydrogen storage material

Sodium anilinide-cyclohexylamide pair: synthesis, characterization, and hydrogen storage properties

Chemoselectivity in Gold(I)-Catalyzed Propargyl Ester Reactions: Insights From DFT Calculations

Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency

Reversible Hydrogen Uptake/Release over a Sodium Phenoxide–Cyclohexanolate Pair

Metal-catalyzed alkyne oxidation/C?H functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity

New 12,8-Eudesmanolides from Eutypella sp 1-15

Atomically Dispersed Pt on the Surface of Ni Particles: Synthesis and Catalytic Function in Hydrogen Generation from Aqueous Ammonia-Borane

Atomically dispersed Pt on the surface of Ni particles: Synthesis and catalytic function in hydrogen generation from aqueous ammonia-borane

The new chemical insight for understanding the mechanism of Henry reaction over Cu(II) catalyst

Chiral and achiral vanadyl lactates with vibrational circular dichroism: Toward the chiral metal cluster in nitrogenase

Accessing 2-Arylbenzofurans by Cu-2(I)(pip)(2)-Catalyzed Tandem Coupling/Cyclization Reaction: Mechanistic Studies and Application to the Synthesis of Stemofuran A and Moracin M

Fluorescence of a triple-stranded helicate iron(III) complex from a novel bis-beta-diketone ligand: synthesis, structure and spectroscopic studies

Aspertetranones A-D, Putative Meroterpenoids from the Marine Algal-Associated Fungus Aspergillus sp ZL0-1b14

Lithium imide synergy with 3d transition-metal nitrides leading to unprecedented catalytic activities for ammonia decomposition

Electronic promoter or reacting species? The role of LiNH2 on Ru in catalyzing NH3 decomposition

Perturbative Treatment of Anharmonic Vibrational Effects on Bond Distances: An Extended Langevin Dynamics Method

Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit

An Approach to Probe Solid Electrolyte Interface on Si Anode by P-31 MAS NMR

Theoretical Studies on Dehydrogenation Reactions in Mg-2(BH4)(2)(NH2)(2) Compounds

XO: An extended ONIOM method for accurate and efficient modeling of large systems

Highly Enantioselective Henry Reactions of Aromatic Aldehydes Catalyzed by an Amino Alcohol-Copper(II) Complex

DCMB that Combines Divide-and-Conquer and Mixed-Basis Set Methods for Accurate Geometry Optimizations, Total Energies, and Vibrational Frequencies of Large Molecules

Metathesis of alkali-metal amidoborane and FeCl3 in THF

Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various Interaction Modes of Benzene Dimer

Growth of crystalline polyaminoborane through catalytic dehydrogenation of ammonia borane on FeB nanoalloy

XO: An extended ONIOM method for accurate and efficient geometry optimization of large molecules

Spectroscopic and DFT study on the interaction system of vanadium with l -proline in aqueous solution

X-ray and DFT Study of Glaucocalyxin A Compound with Cytotoxic Activity

EPR and DFT Study of the Polycyclic Aromatic Radical Cations from Friedel-Crafts Alkylation Reactions

Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models

Geometric dependence of the B3LYP-predicted magnetic shieldings and chemical shifts

OPBE: A promising density functional for the calculation of nuclear shielding constants

Paired-permanent approach to valence bond theory