NMR spin-spin coupling constants in hydrogen-bonded glycine clusters

Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine

(2017) Arman Sadybekov et al.   JOURNAL OF CHEMICAL PHYSICS

Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels

(2017) Rasmus Faber et al.   Journal of Chemical Theory and Computation

Infrared laser induced conformational and structural changes of glycine and glycine·water complex in low-temperature matrices

(2016) Stéphane Coussan et al.   CHEMICAL PHYSICS LETTERS

Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

(2016) J. San Fabián et al.   JOURNAL OF CHEMICAL PHYSICS

NMR properties of hydrogen-bonded glycine cluster in gas phase

(2016) Jorge R. Carvalho et al.   JOURNAL OF MOLECULAR STRUCTURE

Electronic structures of intermolecular hydrogen bond contacts with solute in aqueous solution: glycine as a working prototype

(2016) Lingbiao Meng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformational free energy surfaces of non-ionized glycine in aqueous solution

(2016) Manik Kumer Ghosh et al.   THEORETICAL CHEMISTRY ACCOUNTS

Prebiotic chemicals--amino acid and phosphorus--in the coma of comet 67P/Churyumov-Gerasimenko

(2016) K. Altwegg et al.   Science Advances

Assessment of DFT functionals with fluorine–fluorine coupling constants

(2015) J.M. García de la Vega et al.   MOLECULAR PHYSICS

Computational Vibrational Spectroscopy of glycine in aqueous solution – Fundamental considerations towards feasible methodologies

(2014) Oliver M.D. Lutz et al.   CHEMICAL PHYSICS

Improvements in DFT Calculations of Spin–Spin Coupling Constants

(2014) J. San Fabián et al.   Journal of Chemical Theory and Computation

Near-Infrared Laser-Induced Structural Changes of Glycine·Water Complexes in an Ar Matrix

(2014) Lenke Kócs et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Understanding THz Spectra of Aqueous Solutions: Glycine in Light and Heavy Water

(2014) Jian Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A THREE-PHASE CHEMICAL MODEL OF HOT CORES: THE FORMATION OF GLYCINE

(2013) Robin T. Garrod   ASTROPHYSICAL JOURNAL

Effect of Hydrogen Bond Formation on the NMR Properties of Glycine–HCN Complexes

(2013) Arnaldo Machado da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes

(2013) Pengju Ren et al.   Journal of Physical Chemistry C

Modern quantum chemical methods for calculating spin–spin coupling constants: theoretical basis and structural applications in chemistry

(2013) Yu Yu Rusakov et al.   RUSSIAN CHEMICAL REVIEWS

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Microsolvation and hydrogen bond interactions in Glycine Dipeptide: Molecular dynamics and density functional theory studies

(2012) Balasubramaniam Yogeswari et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Basis Set Convergence of Indirect Spin–Spin Coupling Constants in the Kohn–Sham Limit for Several Small Molecules

(2012) Teobald Kupka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of hydrogen bond formation on the NMR properties of microhydrated ortho-aminobenzoic acid

(2012) Angsula Ghosh et al.   MOLECULAR PHYSICS

Hybrid density functional–molecular mechanics calculations for core-electron binding energies of glycine in water solution

(2012) Johannes Niskanen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants

(2012) Patricio F. Provasi et al.   Computational and Theoretical Chemistry

Formation Routes of Interstellar Glycine Involving Carboxylic Acids: Possible Favoritism Between Gas and Solid Phase

(2011) Sergio Pilling et al.   ASTROBIOLOGY

Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin–spin coupling constants: Carbocycles

(2011) Hanna Kjær et al.   CHEMICAL PHYSICS

Quantum-Chemical Simulation of1H NMR Spectra. 2.† Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules

(2011) Thomas Bally et al.   JOURNAL OF ORGANIC CHEMISTRY

Experimental, SOPPA(CCSD), and DFT Analysis of Substitutent Effects on NMR1JCFCoupling Constants in Fluorobenzene Derivatives

(2011) Janaina Dantas Vilcachagua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Functionalized single-walled carbon nanotubes interacting with glycine amino acid: DFT study

(2011) M.D. Ganji et al.   PHYSICA B-CONDENSED MATTER

Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase

(2010) Puspitapallab Chaudhuri et al.   CHEMICAL PHYSICS LETTERS

Glycine Dimers: Structure, Stability, and Medium Effects

(2010) Pascale Friant-Michel et al.   CHEMPHYSCHEM

Theoretical models incorporating electron correlation

(2010) John A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Cometary glycine detected in samples returned by Stardust

(2010) Jamie E. Elsila et al.   METEORITICS & PLANETARY SCIENCE

NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method†

(2009) Rodrigo M. Gester et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals

(2009) Teobald Kupka   MAGNETIC RESONANCE IN CHEMISTRY

The optimum contraction of basis sets for calculating spin–spin coupling constants

(2009) Frank Jensen   THEORETICAL CHEMISTRY ACCOUNTS

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding

(2008) Jacob Kongsted et al.   Journal of Chemical Theory and Computation

Microsolvation of Glycine:  A DFT Study

(2008) Steven M. Bachrach   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical13C chemical shift,14N, and2H quadrupole coupling- constant studies of hydrogen bonding inL-alanylglycine dipeptide

(2008) M. Tafazzoli et al.   MAGNETIC RESONANCE IN CHEMISTRY

A review with comprehensive data on experimental indirect scalar NMR spin–spin coupling constants across hydrogen bonds

(2008) Ibon Alkorta et al.   MAGNETIC RESONANCE IN CHEMISTRY