All Stories

  1. All paths lead to hubs in the spectroscopic networks of water isotopologues H216O and H218O
  2. Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms
  3. Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation
  4. Temperature‐Dependent Line‐Broadening Effects in CO2 Caused by Ar
  5. Quantum nuclear delocalization and its rovibrational fingerprints
  6. Quantum nuclear delocalization and its rovibrational fingerprints
  7. On the 12C2H2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at the kHz accuracy level
  8. Quantum-Chemical and Quantum-Graph Models of the Dynamical Structure of CH5+
  9. Parity-pair-mixing effects in nonlinear spectroscopy of HDO
  10. Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy
  11. Partition sums for non-local thermodynamic equilibrium conditions for nine molecules of importance in planetary atmospheres
  12. Reduced-dimensional vibrational models of the water dimer
  13. Ultraprecise relative energies in the (2 0 0) vibrational band of H216O
  14. Normal-Mode Vibrational Analysis of Weakly Bound Oligomers at Constrained Stationary Points of Arbitrary Order
  15. A quantum‐chemical perspective on the laser‐induced alignment and orientation dynamics of the CH 3 X (X = F, Cl, Br, I) molecules
  16. The HITRAN2020 molecular spectroscopic database
  17. Structure, energetics, and spectroscopy of the chromophores of HHe+n, H2He+n, and He+n clusters and their deuterated isotopologues
  18. Analysis of measured high-resolution doublet rovibronic spectra and related line lists of 12CH and 16OH
  19. MARVEL analysis of the high-resolution rovibrational spectra of H16O35Cl
  20. Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states
  21. autoECART: Automatic energy conservation analysis of rovibronic transitions
  22. Network-Based Design of Near-Infrared Lamb-Dip Experiments and the Determination of Pure Rotational Energies of H218O at kHz Accuracy
  23. Understanding the structure of complicated multi-dimensional wave functions made easy
  24. On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for H2O isotopologues, H3+, O3, and NH3
  25. Vibrational spectroscopy of H2He+ and D2He+
  26. Comment on “Wigner numbers” [J. Chem. Phys. 151, 244122 (2019)]
  27. An improved rovibrational linelist of formaldehyde, H212C16O
  28. Exactly solvable 1D model explains the low-energy vibrational level structure of protonated methane
  29. The rovibrational Aharonov–Bohm effect
  30. The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H2
  31. From bridges to cycles in spectroscopic networks
  32. W2020: A Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of H216O
  33. An update to the MARVEL data set and ExoMol line list for 12C2
  34. Spectroscopic-network-assisted precision spectroscopy and its application to water
  35. On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity
  36. Rotational–vibrational resonance states
  37. Spectroscopic signatures of HHe2+ and HHe3+
  38. Infrared Signatures of the HHen+ and DHen+ (n = 3–6) Complexes
  39. Quasistructural molecules
  40. MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra and Definitive Ideal-Gas Thermochemistry of the 16O2 Molecule
  41. Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H2 Dimer
  42. Special issue: atoms, molecules, and clusters in motion
  43. Fingerprints of microscopic superfluidity in HHen+ clusters
  44. From vibrational wavefunctions to vibrational quantum numbers
  45. Controlling tunneling in ammonia isotopomers
  46. Accurate empirical rovibrational energies and transitions of H216O
  47. Heterocumulenic carbene nitric oxide radical OCCNO˙
  48. Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states
  49. Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues
  50. Marvel Analysis of the Measured High-resolution Rovibronic Spectra of 90Zr16O
  51. Conical Intersections Induced by Quantum Light: Field-Dressed Spectra from the Weak to the Ultrastrong Coupling Regimes
  52. Direct Signatures of Light-Induced Conical Intersections on the Field-Dressed Spectrum of Na2
  53. Critical evaluation of measured rotational–vibrational transitions of four sulphur isotopologues of S16O2
  54. Rovibrational Resonances in H2He+
  55. The 1943 K emission spectrum of H216O between 6600 and 7050 cm−1
  56. MARVEL analysis of the measured high-resolution rovibrational spectra of C2H2
  57. Vibrational quantum graphs and their application to the quantum dynamics of CH5+
  58. Definitive thermochemistry and kinetics of the interconversions among conformers of n -butane and n -pentane
  59. The HITRAN2016 molecular spectroscopic database
  60. Cycle bases to the rescue
  61. Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond
  62. High-accuracy calculations of the rotation-vibration spectrum of ${{\rm{H}}}_{3}^{+}$
  63. On the use of nonrigid-molecular symmetry in nuclear motion computations employing a discrete variable representation: A case study of the bending energy levels of C H 5 +
  64. A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems
  65. Four faces of the interaction between ions and aromatic rings
  66. Fourier Transform Microwave Spectrum of Propene-3-d1 (CH2═CHCH2D), Quadrupole Coupling Constants of Deuterium, and a Semiexperimental Equilibrium Structure of Propene
  67. MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of 48 Ti 16 O
  68. Complex rovibrational dynamics of the Ar·NO+ complex
  69. Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimer
  70. The current status of the W@DIS information system
  71. EXPERIMENTAL ENERGY LEVELS AND PARTITION FUNCTION OF THE 12 C 2 MOLECULE
  72. Vibrational memory in quantum localized states
  73. Interpretation of the vibrational energy level structure of the astructural molecular ion H5+ and all of its deuterated isotopomers
  74. On spectra of spectra
  75. Promoting and inhibiting tunneling via nuclear motions
  76. Rovibrational energy levels of the F−(H2O) and F−(D2O) complexes
  77. Rovibrational transitions of the methane–water dimer from intermolecular quantum dynamical computations
  78. Zero-Cost Estimation of Zero-Point Energies
  79. MARVEL analysis of the measured high-resolution spectra of 14NH3
  80. Domino Tunneling
  81. Modelling rotations, vibrations, and rovibrational couplings in astructural molecules – a case study based on the H+5 molecular ion
  82. Toward accurate thermochemistry of the 24MgH, 25MgH, and 26MgH molecules at elevated temperatures: Corrections due to unbound states
  83. Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)
  84. Equilibrium Structures of Three-, Four-, Five-, Six-, and Seven-Membered Unsaturated N-Containing Heterocycles
  85. Modelling non-adiabatic effects in H3+: Solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces
  86. Surprising Quenching of the Spin–Orbit Interaction Significantly Diminishes H2O···X [X = F, Cl, Br, I] Dissociation Energies
  87. Special issue: 23rd Colloquium on High Resolution Molecular Spectroscopy
  88. Grid-Based Empirical Improvement of Molecular Potential Energy Surfaces
  89. IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O
  90. A hybrid variational–perturbational nuclear motion algorithm
  91. Simple molecules as complex systems
  92. Communication: Rigidity of the molecular ion ${\rm H}_5^+$H5+
  93. Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia
  94. A database of water transitions from experiment and theory (IUPAC Technical Report)
  95. Semiexperimental Equilibrium Structures for cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers
  96. Accurate Determination of the Deformation of the Benzene Ring upon Substitution: Equilibrium Structures of Benzonitrile and Phenylacetylene
  97. Analysis of the Rotational–Vibrational States of the Molecular Ion H3+
  98. Deformation of the benzene ring upon fluorination: equilibrium structures of all fluorobenzenes
  99. Low-lying quasibound rovibrational states of H216O**
  100. Reduced-Dimensional Quantum Computations for the Rotational–Vibrational Dynamics of F––CH4 and F––CH2D2
  101. IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O
  102. MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+
  103. Dynamics of the F− + CH3Cl → Cl− + CH3F SN2 reaction on a chemically accurate potential energy surface
  104. Spectroscopy of HFormula based on a new high-accuracy global potential energy surface
  105. Equilibrium CO bond lengths
  106. MARVEL: Measured active rotational–vibrational energy levels. II. Algorithmic improvements
  107. Calibration-quality adiabatic potential energy surfaces for ${\rm H}_3^+$H3+ and its isotopologues
  108. The role of axis embedding on rigid rotor decomposition analysis of variational rovibrational wave functions
  109. Global spectroscopy of the water monomer
  110. Temperature-Dependent, Effective Structures of the14NH3and14ND3Molecules
  111. The role of intensities in determining characteristics of spectroscopic networks
  112. Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers
  113. Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Midvisible Spectral Range
  114. The fourth age of quantum chemistry: molecules in motion
  115. Equilibrium Structures of Heterocyclic Molecules with Large Principal Axis Rotations upon Isotopic Substitution
  116. Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO
  117. Anharmonic molecular force fields
  118. A paradox of grid-based representation techniques: accurate eigenvalues from inaccurate matrix elements
  119. First-principles rotation–vibration spectrum of water above dissociation
  120. Spectroscopic networks
  121. Rotating full- and reduced-dimensional quantum chemical models of molecules
  122. Do the mercaptocarbene (H–C–S–H) and selenocarbene (H–C–Se–H) congeners of hydroxycarbene (H–C–O–H) undergo 1,2-H-tunneling?
  123. IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II
  124. Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and SemiexperimentalReStructures
  125. Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules
  126. First-principles prediction and partial characterization of the vibrational states of water up to dissociation
  127. From a Network of Computed Reaction Enthalpies to Atom-Based Thermochemistry (NEAT)
  128. Equilibrium structure in the presence of internal rotation: A case study of cis-methyl formate
  129. On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H+3 up to dissociation
  130. State-selective spectroscopy of water up to its first dissociation limit
  131. Bridging Theory with Experiment: A Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule†
  132. On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules
  133. IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O
  134. Conformers of Gaseous Cysteine
  135. Conformers of gaseous threonine
  136. Is the adiabatic approximation sufficient to account for the post-Born–Oppenheimer effects on molecular electric dipole moments?
  137. Adiabatic Jacobi corrections on the vibrational energy levels of H2+ isotopologues
  138. Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations
  139. Infrared signatures of the NCCO radical
  140. Proton affinity and enthalpy of formation of formaldehyde
  141. Anchoring the Absolute Proton Affinity Scale
  142. Capture of hydroxymethylene and its fast disappearance through tunnelling
  143. Equilibrium Structure and Torsional Barrier of BH3NH3
  144. On employing , , , and lines as frequency standards in the 15–170cm−1 window
  145. A new ab initio ground-state dipole moment surface for the water molecule
  146. Back matter
  147. Influence of Intermolecular Interactions on the Mössbauer Quadrupole Splitting of Organotin(IV) Compounds as Studied by DFT Calculations
  148. MARVEL: measured active rotational–vibrational energy levels
  149. Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation
  150. Empirical isotropic chemical shift surfaces
  151. Electrostatic versus Nonelectrostatic Effects in DNA Sequence Discrimination by Divalent Ions Mg2+and Mn2+
  152. Equilibrium vs Ground-State Planarity of the CONH Linkage
  153. Hartree–Fock-limit energies and structures with a few dozen distributed Gaussians
  154. Molecular structures of the two most stable conformers of free glycine
  155. Secondary Structures of Peptides and Proteins via NMR Chemical-Shielding Anisotropy (CSA) Parameters
  156. Adiabatic Jacobi corrections for H2+-like systems
  157. Use of a nondirect-product basis for treating singularities in triatomic rotational–vibrational calculations
  158. Chapter 9 An Active Database Approach to Complete Rotational–Vibrational Spectra of Small Molecules
  159. The Case of the Weak N−X Bond:  Ab Initio, Semi-Experimental, and Experimental Equilibrium Structures of XNO (X = H, F, Cl, OH) and FNO2
  160. CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule
  161. High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
  162. The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes
  163. Adiabatic approximations to internal rotation
  164. Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water
  165. Finite basis representations with nondirect product basis functions having structure similar to that of spherical harmonics
  166. The methylene saga continues: Stretching fundamentals and zero-point energy of CH2
  167. Mass Spectrometric and Quantum-Chemical Study on the Structure, Stability, and Chirality of Protonated Serine Dimers
  168. On equilibrium structures of the water molecule
  169. IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I
  170. Semispectroscopic and Quantitative Structure−Property Relationship Estimates of the Equilibrium and Vibrationally Averaged Structure and Dipole Moment of 1-Buten-3-yne
  171. Treating singularities present in the Sutcliffe-Tennyson vibrational Hamiltonian in orthogonal internal coordinates
  172. Accurate ab initio determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes
  173. HEAT: High accuracy extrapolatedab initiothermochemistry
  174. Variational vibrational calculations using high-order anharmonic force fields
  175. Molecular Structure of Proline
  176. Benchmark Thermochemistry of the Hydroperoxyl Radical†
  177. On NMR isotropic chemical shift surfaces of peptide models
  178. Molecular Structures of Fluorinated Cyclobutenes:  A Coupled-Cluster Investigation
  179. Ab initiotorsional potential and transition frequencies of acetaldehyde
  180. On one-dimensional discrete variable representations with general basis functions
  181. The standard enthalpy of formation of CH2
  182. Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2)
  183. Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides
  184. Rho-axis-system Hamiltonian for molecules with one large amplitude internal motion
  185. A Theoretical Case Study of Type I and Type II -Turns
  186. Enthalpy of Formation of2Π3/2SH
  187. Conformers of Gaseous Proline
  188. High-Accuracy ab Initio Rotation-Vibration Transitions for Water
  189. The enthalpy of formation of2II CH
  190. Symmetry analysis of internal rotation
  191. Toward direct determination of conformations of protein building units from multidimensional NMR experiments III
  192. Higher-order relativistic corrections to the vibration–rotation levels of H2S
  193. Preface
  194. Anatomy of relativistic energy corrections in light molecular systems
  195. Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system
  196. Two-electron relativistic corrections to the potential energy surface and vibration–rotation levels of water
  197. Equilibrium inversion barrier of NH3from extrapolated coupled-cluster pair energies
  198. Ab initio rovibrational spectroscopy of hydrogen sulfide
  199. Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. Anab initiostudy of N-formyl-L-valinamide and N-formyl-L-phenylalaninamide
  200. Scaled higher-order correlation energies: In pursuit of the complete basis set full configuration interaction limit
  201. The second-order Møller–Plesset limit for the barrier to linearity of water
  202. Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of water
  203. The barrier to linearity of hydrogen sulphide
  204. Anharmonic force field, vibrational energies, and barrier to inversion of SiH3−
  205. The barrier to linearity of water
  206. Ab initio characterization of building units in peptides and proteins
  207. Relativistic correction to the potential energy surface and vibration-rotation levels of water
  208. In pursuit of theab initiolimit for conformational energy prototypes
  209. Ab initio study and millimeter-wave spectroscopy of P2O
  210. Peptide models XX. Aromatic side-chain–backbone interaction in phenylalanine-containing diamide model system. A systematic search for the identification of all the ab initio conformers of N-formyl-L-phenylalanine-amide
  211. Toward resolution of the silicon dicarbide (SiC2) saga:Ab initioexcursions in the web of polytopism
  212. Vibrational energy levels of water
  213. General derivative relations for anharmonic force fields
  214. Electronic states of ketene
  215. Conformers of Gaseous α-Alanine
  216. On the form of the exact quantum mechanical vibrational kinetic energy operator for penta-atomic molecules in internal coordinates
  217. Exact quantum mechanical vibrational kinetic energy operator of sequentially bonded molecules in valence internal coordinates
  218. On the structures of free glycine and α-alanine
  219. The Rotational Spectrum of Propene: Internal Rotation Analysis and ab Initio and Experimental Centrifugal Distortion Constants
  220. Anharmonic Force Field of N2O
  221. Millimeter‐ and submillimeter‐wave spectroscopy of dibridged Si2H2 isotopomers: Experimental and theoretical structure
  222. The [FHCl]−molecular anion: Structural aspects, global surface, and vibrational eigenspectrum
  223. On the ab initio determination of higher‐order force constants at nonstationary reference geometries
  224. Ring opening of the molecular ion of 5(4H)-oxazolone
  225. Conformers of gaseous glycine
  226. The puckering inversion barrier and vibrational spectrum of cyclopentene. A scaled quantum mechanical force field algorithm
  227. The sodium superoxide radical: X̃2A2 and à 2B2 potential energy surfaces
  228. An ab initio study of simple 1,3-cyclodisiloxane derivatives
  229. Gas-phase molecular structure of (.eta.5-cyclopentadienyl)tris(tetrahydroborato)zirconium: electron-diffraction and EHMO study
  230. A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Linear polyatomic molecules
  231. Anabinitiostudy of the structure and vibrational spectra of allyl and 1,4‐pentadienyl radicals
  232. Theoretical prediction of the vibrational spectrum geometry and scaled quantum mechanical force field for phenylacetylene
  233. Theoretical prediction of vibrational and rotational spectra. Formyl cyanide, HCOCN, and thioformyl cyanide, HCSCN
  234. The rotational spectrum of benzonitrile: Experimental and theoretical determination of the quartic centrifugal distortion constants
  235. Scaled quantum mechanical (SQM) force field and theoretical vibrational spectrum for benzonitrile
  236. On the use of scaled quantum mechanical force fields for predicting quartic centrifugal distortion constants
  237. Theoretical prediction of vibrational spectra. Scaled quantum mechanical (SQM) force field for fluorobenzene
  238. Theoretical force fields and vibrational spectra of 4H-pyran-4-one by CNDO/2 and MINDO/3 force methods
  239. Gas-phase molecular structure of tetramethyldistibine Me2SbSbMe2
  240. Equilibrium geometries of uracil and its C- and N-methylated derivatives
  241. Interpretation of the vibrational spectra of matrix-isolated uracil from scaled ab initio quantum mechanical force fields
  242. Vibrational spectra, scaled quantum-mechanical (SQM) force field and assignments for 4H-pyran-4-one
  243. Use of semiempirical methods for the prediction of equilibrium geometries and ionization potentials of 4h-pyran-4-one and sulphur analogues
  244. On the dipole moments of fluorobenzenes by quantum chemical methods
  245. Generation of model reactions leading to limit cycle behavior