Experimental thermodynamics of free glycine conformations: the first Raman experiment after twenty years of calculations

What Happens to Hydrophobic Interactions during Transfer from the Solution to the Gas Phase? The Case of Electrospray-Based Soft Ionization Methods

(2011) Konstantin Barylyuk et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition error

(2011) Roman M. Balabin   MOLECULAR PHYSICS

Support vector machine regression (LS-SVM)—an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

(2011) Roman M. Balabin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Importance of Hydrogen Bonds for the Structure of Ionic Liquids: Single-Crystal X-ray Diffraction and Transmission and Attenuated Total Reflection Spectroscopy in the Terahertz Region

(2010) Christian Roth et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the Intrinsic Photophysics of Fluorescein

(2010) Peter D. McQueen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Infrared Spectra and Hydrogen-Bonded Network Structures of Large Protonated Water Clusters H+(H2O)n (n=20-200)

(2010) Kenta Mizuse et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)

(2010) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Communications: Intramolecular basis set superposition error as a measure of basis set incompleteness: Can one reach the basis set limit without extrapolation?

(2010) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations

(2010) Cristina Puzzarini et al.   Journal of Chemical Theory and Computation

Boryl Substitution of Acetaldehyde Makes It an Enol: Inconsistency between Gn/CBS and Ab Initio/DFT Data

(2010) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

The First Step in Glycine Solvation: The Glycine−Water Complex

(2010) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum

(2010) Roman M. Balabin   Journal of Physical Chemistry Letters

Gas-Phase Folding of a Two-Residue Model Peptide Chain: On the Importance of an Interplay between Experiment and Theory

(2010) E. Gloaguen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The identification of the two missing conformers of gas-phase alanine: a jet-cooled Raman spectroscopy study

(2010) Roman M. Balabin   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optical properties of protonated Rhodamine 19 isomers in solution and in the gas phase

(2010) Konstantin Chingin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rhodamines in the gas phase: cations, neutrals, anions, and adducts with metal cations

(2010) Konstantin Chingin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rotational Spectral Signatures of Four Tautomers of Guanine

(2009) José L. Alonso et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Coherent Multidimensional Vibrational Spectroscopy of Biomolecules: Concepts, Simulations, and Challenges

(2009) Wei Zhuang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Conformational equilibrium in glycine: Focal-point analysis and ab initio limit

(2009) Roman M. Balabin   CHEMICAL PHYSICS LETTERS

Probing the stiffness of the simplest double hydrogen bond: The symmetric hydrogen bond modes of jet-cooled formic acid dimer

(2009) Z. Xue et al.   JOURNAL OF CHEMICAL PHYSICS

Enthalpy Difference between Conformations of Normal Alkanes: Raman Spectroscopy Study ofn-Pentane andn-Butane

(2009) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Gas-Phase Geometry Optimization of Biological Molecules as a Reasonable Alternative to a Continuum Environment Description: Fact, Myth, or Fiction?†

(2009) Sérgio Filipe Sousa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polar (Acyclic) Isomer of Formic Acid Dimer: Gas-Phase Raman Spectroscopy Study and Thermodynamic Parameters

(2009) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Intramolecular Amide Stacking and Its Competition with Hydrogen Bonding in a Small Foldamer

(2009) William H. James III et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rotational Probes of Six Conformers of Neutral Cysteine

(2008) M. Eugenia Sanz et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chirality Recognition between Neutral Molecules in the Gas Phase

(2008) Anne Zehnacker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Rationally Designed Aldolase Foldamer

(2008) Manuel M. Müller et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Core Level Study of Alanine and Threonine

(2008) Vitaliy Feyer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Single-Conformation Ultraviolet and Infrared Spectroscopy of Model Synthetic Foldamers:  β-Peptides Ac-β3-hPhe-β3-hAla-NHMe and Ac-β3-hAla-β3-hPhe-NHMe

(2008) Esteban E. Baquero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY