Unraveling molecular flexibility in prebiotic chemistry: Tiopronin under the lens of rotational spectroscopy and quantum chemistry

Evolution of Hydrogen-Bonding Networks in Glycerol Dimer and Trimer: How Close Are They to Water Clusters?

Formation routes, structures, and spectroscopic parameters of butyl isocyanides: The case of t-C4H9NC isomer in TMC-1

Canonical and Rare Tautomers of Nucleobases and Their Taggants in the Gas Phase: A Benchmark Computational Study

From Molecular Bricks to Sustainable Nanomaterials: An Accurate and Scalable Unsupervised Workflow

One Basis Set to Rule Them All: Toward an Affordable Platinum Standard via Natural Orbital Thresholds

Five structures of the Pro-Gly dipeptide unveiled by laser ablation rotational spectroscopy

Pushing the Boundaries of Spectroscopic Accuracy: from Small Sheet to Large Bowl Models of Graphene

Cost-Effective Accuracy in Molecular Structures via Smart Databases, Topological Features, and Random Forests

High-Fidelity Ring Fragments for Molecular Design and Spectroscopy: the PCS–LCB25–Nano-LEGO Framework

Benchmark Equilibrium Structures of Nucleobase Tautomers Validated Against Experimental Rotational Constants

Intramolecular Hydrogen Bonds and Proton Transfer: Quantum-Chemical Benchmarks for Structural and Energetic Properties

Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations

Accurate, Affordable and Unsupervised: Analytical F12 Gradients Driven by Generalized Internal Coordinates

Computational efficiency meets spectroscopic accuracy: an unsupervised workflow for equilibrium geometries and vibrational effects in gas-phase prebiotic molecules

Composite Gradient Schemes for Accurate Molecular Geometries: A Flexible Interface and Hierarchical Optimization Workflow

Accurate Yet Affordable: An Integrated Tool for the Simulation of Criegee Intermediates via Pisa Composite Schemes and Localized Corrections

From Norbornadiene to Norcamphor and Camphor: Reduced-Cost Semiexperimental Structural Refinement from Limited Isotopologue Data

Deciphering the Complexity in the Rotational Spectrum of Deuterated Ethylene Glycol

Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications

Accurate Structures and Spectroscopic Parameters of CN-Substituted Polycyclic Hydrocarbons at DFT Cost

Accurate Structures and Spectroscopic Parameters of CN-Substituted Polycyclic Hydrocarbons at DFT Cost

Molecular structures with spectroscopic accuracy at DFT cost by the templating synthon approach and the PCS141 database

Accurate structures and rotational constants of nitroaromatic explosives and their taggants at DFT cost by Pisa composite schemes and vibrational perturbation theory

Structures and Rotational Constants of Monocyclic Monoterpenes at DFT Cost by Pisa Composite Schemes and Vibrational Perturbation Theory

From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry

Accurate Structure and Spectroscopic Properties of Azulene and Its Derivatives by Means of Pisa Composite Schemes and Vibrational Perturbation Theory to Second Order

Toward Accurate Characterization of the Puzzling NSO and SNO Moieties

Reduced Cost Computation and Exploitation of Accurate Radial Interaction Potentials for Barrier-Less Processes

Accurate Geometries of Large Molecules at DFT Cost by Semiexperimental and Coupled Cluster Templating Fragments

Reconciling Accuracy and Feasibility for Barrierless Reaction Steps by the PCS/DDCI/MC-PDFT Protocol: Methane and Ethylene Dissociations as Case Studies

Structural and Electronic Evolution of Ethanolamine upon Microhydration: Insights from Hyperfine Resolved Rotational Spectroscopy

Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second Order

The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species

Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS)

Toward Accurate Quantum Chemical Methods for Molecules of Increasing Dimension: The New Family of Pisa Composite Schemes

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)