Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer

(2021) Zoi Salta et al.   JOURNAL OF ORGANIC CHEMISTRY

State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System

(2020) Jacopo Lupi et al.   Journal of Chemical Theory and Computation

Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer

(2020) Fan Xie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals

(2020) Vincenzo Barone et al.   Frontiers in Chemistry

Laser Ablation Assists Cyclization Reactions of Hydantoic Acid: A Proof for the Near-Attack Conformation Theory?

(2019) Lucie Kolesniková et al.   Journal of Physical Chemistry Letters

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

(2019) GOLOKESH SANTRA et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The unexplored world of cycloalkene-water complexes: primary and assisting interactions unraveled by experimental and computational spectroscopy

(2019) Juan Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

(2019) Cristina Puzzarini et al.   CHEMICAL REVIEWS

Potential-Energy Surfaces for Ring-Puckering Motions of Flexible Cyclic Molecules through Cremer–Pople Coordinates: Computation, Analysis, and Fitting

(2019) Lorenzo Paoloni et al.   Journal of Chemical Theory and Computation

Unveiling the Neutral Forms of Glutamine

(2019) Iker León et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry

(2018) Cristina Puzzarini et al.   ACCOUNTS OF CHEMICAL RESEARCH

The last link of the x-aminobutyric acid series: the five conformers of β-aminobutyric acid

(2018) I. León et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions

(2018) Weixing Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond

(2018) Daniel A. Obenchain et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Shape of the Simplest Non-proteinogenic Amino Acid α-Aminoisobutyric Acid (Aib)

(2018) José L. Alonso et al.   CHEMISTRY-A EUROPEAN JOURNAL

The role of amino acid side chains in stabilizing dipeptides: the laser ablation Fourier transform microwave spectrum of Ac-Val-NH2

(2017) I. León et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Isoxazolidine: A Privileged Scaffold for Organic and Medicinal Chemistry

(2016) Mathéo Berthet et al.   CHEMICAL REVIEWS

Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

(2016) Peter R. Spackman et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure and conformational flexibility of d-cycloserine

(2015) Antonello Filippi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tautomerism in Neutral Histidine

(2014) Celina Bermúdez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structures of Cycloserine and 2-Oxazolidinone Probed by X-ray Photoelectron Spectroscopy: Theory and Experiment

(2014) Marawan Ahmed et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

(2014) Cristina Puzzarini et al.   Journal of Physical Chemistry Letters

Isomerism of Cycloserine and Its Protonated Form

(2014) Caterina Fraschetti et al.   ChemPlusChem

All Five Forms of Cytosine Revealed in the Gas Phase

(2013) José L. Alonso et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Rotational spectroscopy meets theory

(2013) Cristina Puzzarini   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformations of d-xylose: the pivotal role of the intramolecular hydrogen-bonding

(2013) Isabel Peña et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The conformational locking of asparagine

(2012) Carlos Cabezas et al.   CHEMICAL COMMUNICATIONS

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

(2012) Julien Bloino et al.   Journal of Chemical Theory and Computation

A broadband Fourier-transform microwave spectrometer with laser ablation source: The rotational spectrum of nicotinic acid

(2012) S. Mata et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Preferred Conformers of Proteinogenic Glutamic Acid

(2011) Isabel Peña et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

(2010) Cristina Puzzarini et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Efficacy of D-Cycloserine for Enhancing Response to Cognitive-Behavior Therapy for Panic Disorder

(2009) Michael W. Otto et al.   BIOLOGICAL PSYCHIATRY

Molecular orbital differentiation of agonist and antagonist activity in the GlycineB-iGluR-NMDA receptor

(2009) J. Yosa et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

A broadband Fourier transform microwave spectrometer based on chirped pulse excitation

(2008) Gordon G. Brown et al.   REVIEW OF SCIENTIFIC INSTRUMENTS