All Stories

  1. Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
  3. Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue
  4. Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes
  5. Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
  6. Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(ii)/Al(iii) complexes
  7. Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore
  8. Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
  9. An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
  10. Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
  11. Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
  12. Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems
  13. Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment
  14. Glycine conformers: a never-ending story?
  15. Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
  16. Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study
  17. Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
  18. Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based π-Conjugated Chromophores
  19. Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
  20. General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
  21. Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case
  22. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
  23. Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs
  24. Time-Independent Approach to Vibrational Spectroscopies
  25. Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems
  26. Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model
  27. Reinvestigation of spectroscopic properties for ammonia–hydrogen halide complexes from Car–Parrinello Molecular Dynamics
  28. Toward anharmonic computations of vibrational spectra for large molecular systems
  29. Noncovalent Interactions in the Gas Phase: The Anisole–Phenol Complex
  30. ChemInform Abstract: Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon-Centered Radicals
  31. Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
  32. Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches
  33. Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies
  34. Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation
  35. General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
  36. Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
  37. Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
  38. Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer
  39. Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes
  40. The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System
  41. Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2
  42. Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals
  43. First principle simulation of vibrationally resolved A2<...
  44. Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
  45. Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case
  46. The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
  47. Isotopomeric Conformational Changes in the Anisole−Water Complex:  New Insights from HR-UV Spectroscopy and Theoretical Studies
  48. On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex
  49. Accurate MRCI study of ground-state N2H2 potential energy surface
  50. Renner–Teller interactions coupled to large spin–orbit splittings: The BrCN+ case
  51. Computational Study of the Adsorption Energetics and Vibrational Wavenumbers of NH3 Adsorbed on the Ni(111) Surface
  52. Variational calculations of HBN energy levels in the X 2Π and A 2Σ+ states
  53. Theoretical study of anharmonic resonances in HBS+
  54. Proton transfer in strongly hydrogen-bonded molecular complexes: matrix effects
  55. Accuracy of Theoretical Potential Energy Profiles along Proton-Transfer Coordinate for XH−NH3 (X = F, Cl, Br) Hydrogen-Bonded Complexes
  56. Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X 2Π state of HCP+ and DCP+Electronic supplementary information (ESI) available: Expansion coefficients of the PESs (Table). See
  57. Solvent effect on hydrogen bonded ammonia–hydrogen halide complexes: continuum medium versus cluster models
  58. The influence of water molecules on the proton position in H3N–HX (X=F, Cl, Br) complexes
  59. Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon-Centered Radicals