A. Douglas Mclean

A. Douglas Mclean's AcademicInfluence.com Rankings

A. Douglas Mclean

Chemistry

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Chemistry

A. Douglas Mclean's Degrees

PhD Chemistry University of California, Berkeley
Bachelors Chemistry University of California, Berkeley

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A. Douglas Mclean's Published Works

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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 (1980) (6801)
Accurate calculation of the attractive interaction of two ground state helium atoms (1973) (460)
Molecular orbital predictions of the vibrational frequencies of some molecular ions. (1985) (324)
Roothaan-Hartree-Fock atomic wave functions Slater basis-set expansions for Z = 55–92 (1981) (305)
Theory of Molecular Polarizabilities (1967) (297)
RELATIVISTIC EFFECTS ON RE AND DE IN AGH AND AUH FROM ALL-ELECTRON DIRAC HARTREE-FOCK CALCULATIONS (1982) (245)
Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction (1973) (196)
Computation of molecular properties and structure (1968) (177)
Atomic Negative Ions (1964) (175)
The interacting correlated fragments model for weak interactions, basis set superposition error, and the helium dimer potential (1989) (146)
Computed Ground‐State Properties of FH and CH (1967) (143)
Symmetry breaking in molecular calculations and the reliable prediction of equilibrium geometries. The formyloxyl radical as an example (1985) (132)
Analysis of Spin‐Spin Multiplets in Nuclear Magnetic Resonance Spectra (1955) (130)
Configuration Interaction in the Hydrogen Molecule—The Ground State (1960) (116)
Abinitio potential curve for Be2(1Σg+) from the interacting correlated fragments method (1980) (116)
Extended basis first‐order CI study of the 1A′, 3A″, 1A″, and B̃ 1A′ potential energy surfaces of the O(3P,1D)+H2(1Σg+) reaction (1979) (115)
Improved collisional excitation rates for interstellar water. (1993) (111)
Computational methods for large molecules and localized states in solids : proceedings of a symposium, held May 15-17, 1972, at the IBM Research Laboratory, San Jose, California (1973) (109)
The binding energy of the ground state of Be2 (1983) (97)
Higher Polarizabilities of Linear Molecules (1967) (94)
Calculated Potential-Energy Curves for CH + (1972) (90)
Electronic structure of linear halogen compounds (1974) (88)
The singlet–triplet energy separation in silylene (1986) (85)
LCAO‐MO‐SCF Ground State Calculations on C2H2 and CO2 (1960) (80)
Atomic Negative Ions. Second Period (1964) (79)
Second row homopolar diatomic molecules. Potential curves, spectroscopic constants, and dissociation energies at the basis set limit for SCF and limited CI wave functions (1984) (77)
Band strengths for electric dipole transitions from ab initio computation: Lio (X 2Π −X 2Π), (A 2Σ+−A 2Σ+), (X 2Π − A 2Σ+); AlO (X 2Σ+−X 2Σ+), (A 2Π −A 2Π), (X 2Σ+−A 2Π), (B 2Σ+−B 2Σ+), (X 2Σ+−B 2Σ+) (1973) (76)
Anisotropic rigid rotor potential energy function for H2O–H2 (1994) (67)
Ab initio determination of the proton affinities of small neutral and anionic molecules (1986) (65)
Optimized Single‐Configuration Wavefunction for the Ground State of Lithium Fluoride (1963) (63)
Carbanion spectroscopy: cyanomethide anion (CH2CN-) (1987) (61)
Computed self‐consistent field and singles and doubles configuration interaction spectroscopic data and dissociation energies for the diatomics B2, C2, N2, O2, F2, CN, CP, CS, PN, SiC, SiN, SiO, SiP, and their ions (1992) (60)
Visible electronic absorption spectrum of vinyl radical (1983) (60)
On the dissociation energy of Mg2 (1990) (57)
Is interstellar detection of higher members of the linear radicals CnCH and CnN feasible? (1991) (57)
The quantum mechanical calculation of rotational spectra. A comparison of methods for C2H2, HCN, HNC, HCO+, N2H+, CO and N2. Predictions for HCNH+, COH+, HBO, HBNH, and HBF+. (1984) (57)
Ab initio study of valence-state potential energy curves of nitrogen (1982) (56)
AB INITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS. III. GROUND STATE AU2 CALCULATIONS (1979) (55)
Nonrelativistic all electron SCF, MCSCF, and CI calculations on the AgH, AuH, and Ag2 molecules (1983) (53)
A detailed investigation of proposed gas-phase syntheses of ammonia in dense interstellar clouds. (1987) (53)
Structures and spectra of the isomers HNCO, HOCN, HONC, and HCNO from ab initio quantum mechanical calculations (1977) (51)
A CI study of the classical and nonclassical structures of the vinyl cation and their optimum path for rearrangement (1976) (51)
Theoretical investigations of the anaerobic reduction of halogenated alkanes by cytochrome P 450. 1. Structures, inversion barriers, and heats of formation of halomethyl radicals (1987) (50)
f-Type functions in the orbital basis for calculating molecular interactions involving d electrons Cr2 and Mo2 (1983) (50)
Theoretical investigation of the anaerobic reduction of halogenated alkanes by cytochrome P-450. 2. Vertical electron affinities of chlorofluoromethanes as a measure of their activity (1988) (49)
Calculations on the rate of the ion-molecule reaction between NH3+ and H2. (1991) (45)
Nuclear Spin Coupling Constants in Halogenated Olefins (1956) (44)
Molecular Properties Which Depend on the Square of the Electronic Coordinates; H2 and NNO (1966) (43)
Ab initio calculation of argon–argon potential (1988) (43)
The rotational spectra of HOCO/plus/, HOCN, HN3, and HNCO from quantum mechanical calculations (1982) (43)
The sensitivity of gas-phase models of dense interstellar clouds to changes in dissociative recombination branching ratios. (1988) (42)
An abinitio calculation of ν1 and ν3 for triplet methylene (X̃ 3B1 CH2) and the determination of the vibrationless singlet–triplet splitting Te(ã 1A1) (1987) (41)
An AB initio configuration interaction study of cis and trans ground-state hoco radical using localized orbitals: Structural analysis or correlation effects (1985) (40)
Theoretical investigation of the interstellar CH3NC/CH3CN ratio. (1985) (40)
SCF‐LCAO‐MO Wave Functions for the Bifluoride Ion (1962) (35)
A theoretical investigation of atmospheric sulfur chemistry. 1. The HSO/HOS energy separation and the heat of formation of HSO, HOS, and HS2. (1985) (34)
Calculations of H2O microwave line broadening in collisions with He atoms: sensitivity to potential energy surfaces. (1991) (34)
Monte Carlo simulation of the liquid-vapor interface of water using an ab initio potential (1993) (34)
A reanalysis of the HCO+/HOC+ abundance ratio in dense interstellar clouds. (1986) (34)
Structure of the Ground State of HCN (1962) (33)
Intermolecular potential for thermal H2O-He collisions. (1988) (33)
The effects of basis set quality and configuration mixing in ab initio calculations of the ionization potentials of the nitrogen molecule (1980) (32)
The rotational spectra of HCNH/+/ and COH/+/ from quantum mechanical calculations (1982) (31)
Calculations on the competition between association and reaction for C3H(+) + H2. (1993) (31)
Calculations concerning the HCO+/HOC+ abundance ratio in dense interstellar clouds. (1984) (31)
Model potential SCF calculations on Cl2, Br2, I2 (1980) (31)
Ab initio SCF studies of interactions of lithium(+), sodium(+), beryllium(2+), and magnesium(2+) ions with dihydrogen phosphate(-) ion: model for cation binding to nucleic acids (1982) (30)
Calculations concerning interstellar isomeric abundance ratios for C3H and C3H2. (1993) (29)
Electron correlation and basis set effects on the relative stabilities of classical and nonclassical structures of the 2-norbornyl cation (1983) (29)
Self‐Consistent‐Field Wavefunctions for the N3— and NO2+ Molecules (1963) (29)
Ab initio predictions on the rotational spectra of carbon-chain carbene molecules. (1992) (27)
Extended Basis‐Set LCSTO—MO—SCF Calculations on the Ground State of Carbon Dioxide (1963) (27)
Classical and nonclassical structures of the vinyl cation. An accurate computational determination of their relative stabilities and optimum rearrangement path (1976) (26)
Signs of the Rotational Magnetic Moment and Electric Dipole Moment of CO (1966) (26)
Collisional excitation of interstellar water. (1988) (25)
Optimization of Molecular Wavefunctions by Scaling (1964) (25)
SCF‐LCAO‐MO Wave Function for the 1Σg+ Ground State of C3 (1962) (25)
An ab initio calculation of the rotation-vibration energies of singlet and triplet NH2+ using the morbid Hamiltonian (1987) (25)
Mapping an Arbitrary Range into (-1, 1) with a Side Condition: Application to Numerical Quadratures (1965) (23)
Carbanion spectroscopy: /sup -/CH/sub 2/NC (1987) (23)
Ab initio determination of mode coupling in HSSH: the torsional splitting in the first excited S-S stretching state. (1989) (23)
HNO+ and NOH+ Potential energy surfaces for the lowest two electronic states. including the barrier to isomerization (1978) (22)
Near Hartree–Fock calculations on I2 and its positive and negative ions (1980) (21)
Carbanion spectrocopy: −CH2NC (1987) (21)
New calculations on the ion-molecule processes C2H2(+) + H2 --> C2H3(+) + H and C2H2(+) + H2 --> C2H4+. (1994) (20)
Basis set limit geometries for ammonia at the SCF and MP2 levels of theory. (1984) (18)
Can the lowest two electronic states of Si2 be ordered (1987) (18)
Accuracy of Computed Spectroscopic Constants from Hartree—Fock Wavefunctions for Diatomic Molecules (1964) (18)
Theoretical calculations and experimental studies on the electronic structures of hydrazones and hydrazone radical cations: formaldehyde hydrazone and benzaldehyde diphenylhydrazones (1990) (18)
A Computation on the Ground State Wave Function for the C2N2 Molecule (1962) (18)
Comment on broadening of water microwave lines by collisions with helium atoms (1992) (17)
Is N-protonated hydrogen isocyanide, H2NC+, an observable interstellar species? (1986) (17)
Calculations of ion-molecule deuterium fractionation reactions involving HD. (1992) (16)
Does carbon-protonated hydrogen cyanide H2CN+, exist? (1985) (16)
The potential energy curves of the X 1Σg+ ground states of Mg2 and Ca2 using the interacting correlated fragments model (1992) (16)
The barrier to linearity in the HNCO molecule (1978) (15)
Influence of caster diameter on the static and dynamic forward stability of occupied wheelchairs. (1992) (14)
Basis set selections for relativistic self‐consistent field calculations (1989) (12)
Rotational and vibrational spectra of ethynol from quantum-mechanical calculations (1982) (12)
Use of nonrelativistic wavefunctions for the prediction of properties of molecules containing atoms of high Z. PbO as a test case (1973) (12)
ALCHEMY II: A Research Tool for Molecular Electronic Structure and Interactions (1990) (11)
Structural isomers of C2N+: a selected-ion flow tube study. (1988) (10)
Collisional excitation of interstellar cyclopropenylidene. (1987) (10)
Theoretical investigations of terminal alkenes as putative suicide substrates of cytochrome P-450 (1990) (9)
Correlation effects on cis—trans energy differences in open-shell systems: The hoco radical as an example (1983) (9)
Distortion of Molecules in Intense Electric Fields (1968) (9)
A priori predictions of the rotational constants for protonated formaldehyde and protonated methanol. (1986) (8)
Charge Distribution, Hybridization, and Bonding in Acetylene and Carbon Dioxide (1960) (8)
Matrix Elements of z/r3 and (3z2—r2)/r5 in a Slater Basis for Linear Systems (1967) (8)
A high-precision ab initio determination of the equilibrium geometry and force field of HOC+. (1987) (8)
AB Initio Computation of Molecular Structures Through Configuration Interaction (1973) (6)
Optimal double-configuration study of the lowest excited Π states of H2 (1972) (6)
Collisional Excitation of Interstellar Water: Addendum (1989) (5)
Computational experiments on the lowest two electronic states of the N2H3 radical (1979) (5)
A priori predictions of the rotational constants for HC13N, HC15N, C5O. (1989) (5)
Ground states of linear molecules: Dissociation energies and dipole moments in the hartree–fock approximation (2009) (5)
Preventing occupied wheelchairs from falling down stairs. (1990) (4)
The Application of Ab Initio Quantum Chemistry to Problems of Current Interest Raised by Experimentalists (1980) (3)
A theoretical examination of substituent effects on the detoxification reaction between glutathione and halogenated methanes (1986) (3)
DOES CARBON‐PROTONATED HYDROGEN CYANIDE, H2CN+, EXIST? (1985) (3)
Exponent optimization for Π states of H2 (1972) (3)
Optimal double-configuration study of the lowest excited Π states of H2 (1972) (3)
Determination of contraction coefficients for replicated Gaussian primitives (1982) (2)
Dirac-Hartree-Fock Molecular Calculations Relativistic Effects on R$_e$ and D$_e$ in AgH and AuH (1982) (2)
Structure of high-lying levels populated in the $^{96}$Y $\rightarrow ^{96}$Zr $\beta$ decay (2020) (1)
Ab initio molecular orbital studies of low-energy, metastable isomers of the ubiquitous cyclopropenylidene. [in interstellar space] (1986) (1)
Carbanion Spectroscopy: CH2CN-. (1988) (1)
Theoretical Investigation of the Anaerobic Reduction of Halogenated Alkanes by Cytochrome P‐450. Part 2. Vertical Electron Affinities of Chlorofluoromethanes as a Measure of Their Activity. (1988) (1)
Ab initio molecular orbital studies of low-energy, metastable isomers of the ubiquitous cyclopropenylidene. (1986) (1)
A GENERAL PROGRAM FOR COMPUTING MOLECULAR INTEGRALS BETWEEN SLATER TYPE ORBITALS FOR LINEAR $MOLECULES^{*}$ (1958) (0)
NEW INFRARED ELECTRONIC SPECTRA OF $C_{2}$ AND SiC (1988) (0)
Hartree‐Fock and CI calculations of homonuclear diatomic molecules of the first and second row (2008) (0)
CONFIGURATION INTERACTION IN THE HYDROGEN $MOLECULE^{*}$ (1958) (0)
AB INITIO CALCULATIONS OF VALENCE STATE POTENTIAL ENERGY CURVES OF $N_{2}$ (1980) (0)
of ¿1 and ¿3 for triplet methylene and the determination of the vibrationless singlet-triplet splitting (1987) (0)
OPTIMIZATION OF COMPUTED DIATOMIC MOLECULAR WAVE FUNCTIONS (1963) (0)
RELATIVISTIC ALL-VALENCE-ELECTRON SCF-MO RESULTS FOR COVALENT DIATOMIC MOLECULES INVOLVING Au THROUGH Bi (1979) (0)
POTENTIAL ENERGY CURVES FOR $N_{2}$ USING CONFIGURATION MIXING (1976) (0)
Theoretical Investigations of the Anaerobic Reduction of Halogenated Alkanes by Cytochrome P450. Part 1. Structures, Inversion Barriers, and Heats of Formation of Halomethyl Radicals. (1987) (0)
Relativistic Effects on Orbital Energies in AgH and AuH ; A Clue to the Origin of Relativistic Correlation Effects (1987) (0)
THE LOWEST A AND A' ELECTRONIC STATES OF $HO_{2}$ AND $CH_{3}O_{2}$ (1975) (0)
Theoretical studies of interstellar isomers (1986) (0)
Structural Isomers of C2N+: A Selected‐Ion Flow Tube Study (1988) (0)
Panel Discussion on Computational Methods (1973) (0)
Ab-Initio Study of the NH3++H2 Reaction (1992) (0)
Eighteenth Annual West Coast Theoretical Chemistry Conference (2013) (0)
CI CALCULATIONS OF THE ELECTRONIC SPECTRUM OF THE $C_{2}H$ RADICAL (1976) (0)

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A. Douglas Mclean's AcademicInfluence.com Rankings