Activation of Water on MnOx-Modified Rutile (110) and Anatase (101) TiO2 and the Role of Cation Reduction

Chemical Reaction Spectrum

Extracting Knowledge from DFT: Experimental Band Gap Predictions Through Ensemble Learning

Optimizing Single Slater Determinant for Electronic Hamiltonian with Lagrange Multipliers and Newton-Raphson Methods as an Alternative to Ground State Calculations via Hartree-Fock Self Consistent Field

Quadrupole Interaction of the SrTiO3:V4+ System

Resonant Inelastic X-Ray Scattering and Non Resonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

Graph-based Genetic Algorithm and Generative Model/Monte Carlo Tree Search for the Exploration of Chemical Space

Capabilities of Anion and Cation on Hydrogen-bond Transition from the Mode of Ordinary Water to (Mg, Ca, Sr)(Cl, Br)2 Hydration

Plastic Embedded Gold Nanoparticles as 3D Printing Dichroic Nanocomposite Material

Dual-Catalytic Transition Metal Systems for Functionalization of Unreactive Sites of Molecules

Adiabatic Electronic Motion in Forming Covalent Bond

Bayesian Optimization for Conformer Generation

Mechanical Properties and Processing Techniques of Bulk Metal-Organic Framework Glasses

Cavity Catalysis ‒Accelerating Reactions under Vibrational Strong Coupling‒

Oxidation States of Binary Oxides from Data Analytics of the Electronic Structure

Water Structure at the Interface of Alcohol Monolayers as Predicted by Computational Vibrational Sum-Frequency Generation Spectroscopy

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1

Reversible Alkene Binding and Allylic C–H Activation with an Aluminum(I) Complex

pKa Calculations of Asp26 in Thioredoxin with Alchemical Free Energy Simulations and Hirshfeld-I Atomic Charges

Random Forest Refinement of the KECSA2 Knowledge-based Scoring Function for Protein Decoy Detection

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

Light-driven Charging of a Molecular Cu(I) Complex for Storage of Photoredox Equivalents and Discharging in the Dark

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

Template Effects on the Pressure-Dependent Behavior of Chabazite-Type Fluoroaluminophosphates: A Computational Approach

Lanthanoid Complexes Supported by Retro-Claisen Condensation Products of β-Triketonates

Atmospheric β-Caryophyllene-Derived Ozonolysis Products at Interfaces

From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Chromium Oxide Tetrafluoride and Its Reactions with Xenon Hexafluoride; the [XeF5]+ and [Xe2F11]+ Salts of the [Cr(VI)OF5]–, [Cr(IV)F6]2–, [Cr(V)OF5]2–, and [Cr(V)2O2F8]2– Anions

Molecular Level Understanding of the Free Energy Landscape in Early Stages of MOF Nucleation

The Perfluorinated Trityl Cation Accessible as a Triflate Derivative

Exploring peptide capture by anti-protein antibodies for LC-MS-based biomarker determination

Visible Light-Mediated [2+2] Cycloaddition for the Synthesis of Azetidines via Energy Transfer

Cosmoplex: Self-consistent Simulation of Self-organizing Inhomogeneous Systems Based on Cosmo-rs

On the Geometrical Representation of Classical Statistical Mechanics

Photoactivatable Hsp47: A Tool to Control and Regulate Collagen Secretion & Assembly

Bonding Analysis in [1.1.1]Propellane and [1.1.1]Bicyclopentane Using Orbital Forces. The Myth of the “Inverted Bond”

Low Energy Optical Excitations as an Indicator of Structural Changes Initiated at the Termini of Amyloid Proteins

An Activity-based Probe Targeting Non-catalytic, Highly Conserved Amino Acid Residues Within Bromodomains

Competitive Ligand Exchange and Dissociation in Ru Indenyl Complexes