All Stories

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