Unbiased Comparison between Theoretical and Experimental Molecular Structures and Properties: Toward an Accurate Reduced-Cost Evaluation of Vibrational Contributions

Revisiting Stereoselective Propene Polymerization Mechanisms: Insights through the Activation Strain Model

Two Years of PhysChem: Current Status and Future Developments

A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene

Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol

Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory

Relevance of the P+O2 Reaction for PO Formation in Astrochemical Environments: Electronic Structure Calculations and Kinetic Simulations

Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach

Hunting for Complex Organic Molecules in the Interstellar Medium: The Role of Accurate Low-Cost Theoretical Geometries and Rotational Constants

Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase

Charge density wave order, local lattice distortions, and topological electronic states in NbTe4

Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps

Rotational spectra and semi-experimental structures of furonitrile and its water cluster

Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS)

DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline

Accurate structures and spectroscopic parameters of α,α-dialkylated α-amino acids in the gas-phase: a joint venture of DFT and wave-function composite methods

New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations

Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12)

PCS/Bonds and PCS0: Pick your molecule and get its accurate structure and ground state rotational constants at DFT cost

Reversible trans-alkylation mechanisms at homogeneous catalytic systems investigated by a combined DFT and ASM-NEDA approach

DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase

Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry

Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods

Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach

Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry

Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods

Gas-Phase Computational Spectroscopy: The Challenge of the Molecular Bricks of Life

Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy

Bringing Machine-Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4-Fluoro-Threonine

Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks

Welcome to Physchem: Status and Prospects

Fast exploration of potential energy surfaces with a joint venture of quantum chemistry, evolutionary algorithms and unsupervised learning

Weakened Sustained Attention and Increased Cognitive Effort after Total Sleep Deprivation: A Virtual Reality Ecological Study

Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy

Metallocenes and Beyond for Propene Polymerization: Energy Decomposition of Density Functional Computations Unravels the Different Interplay of Stereoelectronic Effects

Autobiography of Vincenzo Barone

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates

Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV-Vis Spectrum of TEMPO Radical in Different Solvents

Intersystem crossing in the entrance channel of the reaction of O(³P) with pyridine

L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human β2-Adrenergic Receptor

Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine

Spectroscopic Characterization of 3-Aminoisoxazole, a Prebiotic Precursor of Ribonucleotides

PROTEUS: an immersive tool for exploring the world of cultural heritage across space and time scales

Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronic O3, SO2, CH2OO and CH2SO

Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection

Precursors of the RNA World in Space: Detection of ( Z)-1,2-ethenediol in the Interstellar Medium, a Key Intermediate in Sugar Formation

Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution

Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters