The effects of H-bonding, change of state and molecular distortion on 2H and 17O nuclear quadrupole coupling constants: general theoretical considerations and specific application to formic acid

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Nuclear quadrupole double resonance

1977 • 255 citations

Study of the Electronic Structure of Molecules. XII. Hydrogen Bridges in the Guanine–Cytosine Pair and in the Dimeric Form of Formic Acid

1971 • 205 citations

A Reinvestigation of the Structure of Monomer and Dimer Formic Acid by Gas Electron Diffraction Technique.

1969 • 201 citations

Deuteron Magnetic Resonance Study of Cupric Sulfate Pentahydrate

1969 • 200 citations

Hyperfine structure in ground multiplets of ¹⁷ O and ¹⁹ F

1965 • 187 citations

Hydrogen bond studies. XLIV. Neutron diffraction study of acetic acid

1971 • 146 citations

On the correlation between deuteron quadrupole coupling constants, O-H and O-D stretching frequencies and hydrogen-bond distances in solid hydrates

1978 • 140 citations

The crystal structure of formic acid

1953 • 134 citations

Microwave Spectrum of O18 Formic Acid and Structure of Formic Acid

1960 • 129 citations

Nuclear quadrupole resonance spectroscopy. General principles

1971 • 118 citations

Microwave Rotation Spectra of Hydrogen-Bonded Molecules

1964 • 112 citations

A reinvestigation of the structure of formic acid (at 98 K)

1978 • 110 citations

Oxygen-17 nuclear quadrupole double resonance spectroscopy. 1. Introduction. Results for organic carbonyl compounds

1979 • 89 citations

Microwave Spectrum and Structure of Formic Acid

1957 • 75 citations

Quadrupole Moment of the Deuteron.

1975 • 74 citations

Electric Field Gradient and Magnetic Spin-Spin Interactions in Isotopes of the Hydrogen Molecule

1973 • 69 citations

A Study of the Influence of Deuterium Substitution on the Hydrogen Bond of Dimeric Formic Acid.

1970 • 68 citations

Studies in nuclear magnetic resonance spectroscopy. 17. Deuteron quadrupole coupling constants in intramolecularly hydrogen bonded systems

1980 • 67 citations

Experimental Study of the Nuclear-Quadrupole and Spin—Rotation Interactions of 17O in Formaldehyde

1965 • 65 citations

Hyperfine Structure of Oxygen Calculated by Many-Body Theory. II

1969 • 63 citations

Calculation of the Hyperfine Constants for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mn>11</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>17</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>

1962 • 62 citations

Deuteron Magnetic Resonance Study of Cupric Formate Tetrahydrate Cu(DCOO)₂·4D₂O

1969 • 61 citations

Deuteron Quadrupole Coupling Constants in Deuterocarbons

1969 • 50 citations

Sternheimer shielding in molecules

1977 • 43 citations

Deuteron quadrupole coupling in molecules

1978 • 41 citations

Deuterium quadrupole coupling constants in hydrogen bonded dicarboxylic acids

1978 • 36 citations

An investigation of the electrostatic energy in the formic acid crystal, using multipole and point-charge lattice sums

1977 • 36 citations

Fine structure detected in the nuclear quadrupole resonance spectrum of naturally abundant 17O

1980 • 35 citations

Model Orientation Dependent Pair Distribution Functions in Three Dimensions for the Liquid Mixtures of Propionic Acid and of Ethanol with Carbon Tetrachloride

1977 • 31 citations

Quadrupole resonance of 14N and 2D in glycine, a model compound

1976 • 30 citations

Röntgenographische Strukturuntersuchung der flüssigen Ameisensäure

1963 • 30 citations

17O and 2H quadrupole double resonance in potassium hydrogen maleate and related compounds

1979 • 28 citations

Ab initio SCF and CI study of the electronic structure and the n → π* excitation of CHoCHO, NH2CHO, HOCHO and FCHO

1975 • 28 citations

NMR relaxation study and molecular pair distribution functions of the system formic acid/chloroform

1977 • 25 citations

Calculations of deuterium quadrupole coupling constants employing semiempirical molecular orbital theory

1978 • 25 citations

The effect of p, d, and f Gaussian polarization functions on the computed one-electron properties of AH_n oxygen and sulfur hydrides

1978 • 25 citations

Deuteron Quadrupole Coupling Constants of Hydrogen-Bonded Systems

1969 • 24 citations

Deuteron NMR in Formic and Acetic Acid Single Crystals

1972 • 22 citations

Deuterium quadrupole coupling in formic acid

1974 • 22 citations

On the deuteron quadrupole coupling constant in hydrogen bonded solids

1974 • 21 citations

Neutron powder diffraction analysis of hydrogen-bonded solids. I. Refinement of the structure of deuterated acetic acid at 4.2 and 12.5 K

1978 • 21 citations

The sensitive detection of deuterium quadrupole resonance

1977 • 19 citations

X-ray diffraction study of formic, acetic, and propionic acids in the liquid state

1973 • 17 citations

An investigation of the structure of the mixture acetic acid-cyclohexane by the nuclear magnetic relaxation method

1978 • 16 citations

Nuclear quadrupole coupling and molecular deformations

1978 • 15 citations

Ab Initio Calculations of Electric Field Gradients in H3N and H3N ··· H+: Relation to the Solid-State Shift

1969 • 14 citations

X-ray study on liquids with molecules bound by hydrogen bonds. 1. Formic and acetic acid

1965 • 14 citations

Deuterium NQR in samples dilute in deuterium

1978 • 13 citations

Millimetre wave spectrum of deutero-derivatives of formic acid

1960 • 12 citations

Oxygen-17 nuclear quadrupole double resonance spectroscopy

1978 • 10 citations

SCF–MO calculations of some molecular properties of the isoelectronic series FCl, HOCl, NH₂Cl and CH₃Cl

1973 • 10 citations

Nuclear quadrupole coupling in the hydrogen molecule: A molecular orbital description

1974 • 7 citations

Study of hydrogen-bonded systems of aluminum hydroxides and anodic oxide films by deuteron magnetic resonance

1974 • 5 citations