Stephen R. Langhoff

Stephen R. Langhoff's AcademicInfluence.com Rankings

Stephen R. Langhoff

Chemistry

#2029

World Rank

#2874

Historical Rank

Quantum Chemistry

#24

World Rank

#24

Historical Rank

chemistry Degrees

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Chemistry

Stephen R. Langhoff's Degrees

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

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Stephen R. Langhoff's Published Works

Number of citations in a given year to any of this author's works

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

Configuration interaction calculations on the nitrogen molecule (1974) (2126)
Quantum mechanical electronic structure calculations with chemical accuracy (1995) (653)
Theoretical Infrared Spectra for Polycyclic Aromatic Hydrocarbon Neutrals, Cations and Anions (1996) (365)
A modified coupled pair functional approach (1986) (270)
Theoretical studies of the first- and second-row transition-metal methyls and their positive ions (1989) (242)
Far infrared laser magnetic resonance of singlet methylene: Singlet–triplet perturbations, singlet–triplet transitions, and the singlet–triplet splittinga) (1983) (224)
Benchmark full configuration-interaction calculations on HF and NH2 (1986) (193)
Theoretical treatment of the X 1Σ+, A 1Σ+, and B 1Π states of LiH (1981) (160)
AB Initio Studies of Transition Metal Systems (1988) (141)
Theoretical study of transition-metal ions bound to benzene (1992) (141)
Theoretical dipole moments for the first‐row transition metal hydrides (1986) (140)
The Calculation of Accurate Harmonic Frequencies of Large Molecules: The Polycyclic Aromatic Hydrocarbons, a Case Study (1997) (135)
Accurate quantum chemical calculations (2007) (130)
Full configuration‐interaction study of the ionic–neutral curve crossing in LiF (1988) (128)
Improved potential functions for bent AB2 molecules: Water and ozone (1976) (128)
Theoretical study of the spectroscopy of B2 (1990) (118)
On the 1A1–3B1 separation in CH2 and SiH2 (1987) (114)
Theoretical study of the A’ 5Σ+g and C‘ 5Πu states of N2: Implications for the N2 afterglow (1988) (114)
Theoretical studies of inner-valence-shell photoionization cross sections in N2 and CO (1981) (112)
Theoretical transition probabilities for the OH Meinel system (1986) (111)
A theoretical study of selected singlet and triplet states of the CO molecule (1981) (107)
THE BINDING ENERGIES OF CU+-(H2O)N AND CU+-(NH3)N (N=1-4) (1991) (106)
Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au) (1989) (106)
Theoretical study of the dissociation energy and the red and violet band systems of CN (1988) (105)
A theoretical study of Na(H2O)+n (n=1–4) (1991) (105)
Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides (1987) (101)
Ab initio study of the alkali and alkaline‐earth monohydroxides (1986) (99)
Theoretical study of metal ions bound to He, Ne, and Ar (1992) (99)
Theoretical studies of photoexcitation and ionization in H2O (1982) (98)
Theoretical calculation of ozone vibrational infrared intensities (1985) (96)
An initio calculations on C2, Si2, and SiC (1987) (95)
Theoretical study of the diatomic alkali and alkaline-earth oxides (1986) (94)
Radiative lifetimes and dipole moments of the A 2Σ+, B 2Σ+, and C 2Σ+ states of OH (1982) (87)
Full CI benchmark calculations on N2, NO, and O2: A comparison of methods for describing multiple bonds (1987) (87)
Theoretical study of the first and second negative systems of N+2 (1988) (86)
Theoretical studies of the low-lying states of ScO, ScS, VO, and VS (1986) (82)
Positive ions of the first- and second-row transition metal hydrides (1987) (82)
Theoretical Study of the Spectroscopy of TiO (1997) (81)
Theoretical study of the four lowest doublet electronic states of the hydroperoxyl radical - Application to photodissociation (1979) (79)
Core–core and core–valence correlation (1988) (79)
Theoretical study of polarizabilities and hyperpolarizabilities of Ne, HF, F(-), and OH(-) (1990) (79)
Theoretical studies of the monoxides and monosulfides of Y, Zr, and Nb (1988) (73)
Theoretical study of the scandium and yttrium halides (1988) (73)
Abinitio evaluation of the fine structure and radiative lifetime of the 3A2(n→π*) state of formaldehyde (1976) (73)
Theoretical studies of diatomic and triatomic systems containing the group IB atoms Cu, Ag, and Au (1986) (70)
A configuration interaction study of the spin dipole-dipole parameters for formaldehyde and methylene (1973) (68)
Theoretical study of the low-lying bound states of O2 (1991) (67)
Theoretical studies of the potential surface for the F+H2→HF+H reaction (1988) (67)
Theoretical study of the homonuclear tetramers and pentamers of the group IB metals (Cu, Ag, and Au) (1990) (66)
Theoretical study of the effects of vibrational‐rotational interactions on the Raman spectrum of N2 (1983) (65)
Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene (1992) (64)
Theoretical study of one and two ammonia molecules bound to the first-row transition metal ions (1991) (63)
Comparison of the bonding between ML+ and ML2+ (M=metal, L=noble gas) (1990) (62)
Theoretical study of the NO γ system (1988) (62)
Infrared spectra of substituted polycylic aromatic hydrocarbons. (1998) (61)
Ab initio evaluation of the fine structure of the oxygen molecule (1974) (61)
Theoretical dissociation energies for the alkali and alkaline-earth monofluorides and monochlorides (1986) (60)
Theoretical study of the N + 2 Meinel system (1987) (59)
Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2 (1987) (58)
Radiative transition probalities for all vibrational levels in the X 1Σ+ state of HF (1991) (57)
Theoretical study of the AlO blue-green (B2∑+−X2∑+ band system (1983) (56)
Theoretical determination of the radiative lifetime of the A 2Σ+ state of OH (1987) (56)
Theoretical study of the X1Σ+, A1Π, C1Σ− and E1Σ+ states fo the SiO molecule (1979) (55)
The low‐lying 2Σ− states of OH (1983) (55)
AB initio study of BeCN, MgCN, CaCN and BaCN (1985) (55)
The calculation of the dipole moments of NiH, TiO, and FeO (1990) (54)
Theoretical study of metal noble‐gas positive ions (1989) (54)
Accurate ab initio calculations for the ground states of N2, O2 and F2 (1987) (54)
A full CI treatment of Ne atom - a benchmark calculation performed on the NAS CRAY 2 (1986) (53)
Theoretical dipole moment for the X 2Π state of NO (1994) (52)
On the electron affinity of the oxygen atom (1986) (52)
Quantum Mechanical Calculations to Chemical Accuracy (1991) (52)
Theoretical study of the spectroscopy of FeH (1990) (50)
Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO (1980) (50)
Zero field splitting of the triplet state of porphyrins. II (1975) (49)
Theoretical study of the dipole moments of selected alkaline‐earth halides (1986) (49)
Infrared Spectra of Perdeuterated Naphthalene, Phenanthrene, Chrysene, and Pyrene (1997) (49)
Theoretical study of the bonding in molecular transition-metal cations (1990) (47)
Theoretical study of the positive ions of the dimers and trimers of the group IB metals (Cu, Ag, and Au) (1990) (47)
Theoretical study of the electron affinities of Cu, Cu2, and Cu3 (1988) (47)
Theoretical study of the X2Π and A2Σ+ states of CUO and CUS (1986) (46)
Full configuration‐interaction benchmark calculations for AlH (1988) (45)
Theoretical D0 for NH(X 3Σ (1987) (45)
Theoretical studies of AlF, AlCl, and AlBr (1988) (45)
Global dipole moment function for the X 1Σ+ ground state of CO (1995) (44)
A theoretical study of the electric dipole moment function of SiO (1993) (44)
Theoretical study of the BeLi, BeNa, MgLi, MgNa, and AlBe molecules and their negative ions (1992) (43)
Theoretical study of the photodissociation of HOCl (1978) (42)
Variational calculations of vibrational properties of ozone (1977) (42)
Ab initio calculations on the positive ions of the alkaline-earth oxides, fluorides, and hydroxides (1986) (42)
A theoretical study of the low‐lying states of Ti2 and Zr2 (1991) (41)
Theoretical study of the dipole moment function of OH(X 2Π) (1987) (41)
Theoretical calculation of low-lying states of NaAr and NaXe (1981) (40)
An Ab Initio calculation of the spin dipole‐dipole parameters for methylene (1973) (39)
Theoretical determination of the alkali-metal superoxide bond energies (1992) (39)
On the dissociation energy of BH (1990) (39)
Theoretical study of the CH bond dissociation energy of acetylene (1990) (38)
Theoretical study of the low-lying electronic states of ZnO and ZnS (1986) (38)
Bonding in zerovalent Ni compounds: NiN2 and Ni(N2)4 compared with NiCO and Ni(CO)4 (1989) (38)
Selection of Proper Canonical Orbitals. II. Water (1972) (37)
Theoretical study of Cr(+) and Co(+) bound to H2 and N2 (1992) (36)
Theoretical study of the bond dissociation energies of methanol (1992) (36)
Theoretical study of the spectroscopy of the alkali oxides LiO, NaO, and KO (1991) (36)
Determination of the structure and bond energies of NiO2 and CuO2 (1993) (36)
Ab initio rotation-vibration transition moments for CH2 in the X̃3B1 and ã1A1 electronic states (1983) (34)
Ab initio study of the zero‐field splitting parameters of 3B1u benzene (1975) (33)
Chemistry by Density Functional Theory (1997) (33)
Calculated electric dipole moment of NiH X 2Δ (1985) (33)
Theoretical study of the dipole moment function of the A 1Σ+ state of LiH (1981) (33)
The surface glow of the Atmosphere Explorer C and E satellites (1983) (33)
Theoretical Electric Dipole Moments and Dissociation Energies for the Ground States of GaH-BrH (1986) (32)
Theoretical studies of the first- and second-row transition-metal dimethyls and their positive ions (1990) (32)
Theoretical study of the spin-orbit coupling in the X2? state of OH (1982) (32)
The radiative lifetime of the 1D2 state of Ca and Sr: a core-valence treatment (1985) (31)
Ab initio study of the ground state surface of Cu3 (1986) (31)
A theoretical study of the electronic transition moment for the C2 Swan band system (1978) (31)
Theoretical spectrum of AlN (1988) (30)
Ab initio study of perturbations between the X 1Σ+g and b 3Σ−g states of the C2 molecule (1977) (30)
Mixed Cu–simple metal dimers and trimers: CuLi, CuLi2, CuNa, CuK, CuBe, CuBe2, Cu2Be, CuAl, and CuAl2 (1987) (30)
Molecular Fine Structure (1977) (29)
Photoabsorption in formaldehyde (1977) (29)
Theoretical study of the alkali and alkaline-earth monosulfides (1988) (29)
Theoretical study of the CH bond dissociation energies of CH4, C2H2, C2H4, and H2C2O (1991) (29)
Theoretical confirmation of a 4Δ ground state for FeH (1988) (28)
Theoretical study of the dipole moment of oxygen monofluoride (OF) (1983) (28)
Theoretical study of hydrogen and nitrogen interactions - N-H transport cross sections and collision integrals (1992) (28)
The importance of diffuse f functions for transition metals (1986) (28)
The study of molecular spectroscopy by ab initio methods (1992) (28)
Theoretical study of the alkaline-earth metal superoxides BeO2 through SrO2 (1992) (27)
Computation of electronic transition moments: the length versus the velocity representation (1991) (27)
Theoretical electric dipole moments of SiH, GeH and SnH (1986) (26)
MCSCF+CI wavefunctions and properties of the X 2Π and A 2Π states of ClO (1977) (26)
Theoretical spectroscopic constants for the low-lying states of the oxides and sulfides of Mo and Tc (1989) (25)
The permanent electric dipole moment of chromium monoxide (1989) (25)
Theoretical study of the electric dipole moment function of the ClO molecule (1986) (25)
Theoretical study of the nitric oxide ϵ and 11000 Å bands (1994) (25)
The effect of higher than double excitations on the F+H2→FH+H barrier (1989) (24)
Average and directional Compton profiles for the N2, O2, and CH2O molecules. I. Effect of electron correlation (1975) (24)
The 1A1 -->* state of formaldehyde (1974) (24)
The C2H, C2, and CN electronic absorption bands in the carbon star HD 19557 (1983) (24)
Spin‐orbit contribution to the zero‐field splitting in CH2 (1974) (24)
THE COMPUTATION OF C-C AND N-N BOND DISSOCIATION ENERGIES FOR SINGLY, DOUBLY, AND TRIPLY BONDED SYSTEMS (1991) (23)
Carbon chain abundance in the diffuse interstellar medium. (1999) (23)
Full configuration interaction benchmark calculations for transition moments (1988) (23)
Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects (1985) (23)
CASSCF‐wave packet abinitio prediction of electronic and vibrational spectra: Application to the A(2Π) ← X(2Σ+) absorption of C2H at 3000 K (1985) (23)
Theoretical study of the A 3Σ−–X 3Π transition in SiC (1990) (22)
On the interpretation of the photoelectron spectrum of NiCO( (1988) (22)
Theoretical study of the X 1Σ+ states of the alkali hydrides NaH–CsH (1986) (22)
A reevaluation of the H3 potential (1990) (22)
The computed spectrum of AlC (1988) (21)
Theoretical studies of valence-shell photoexcitation and ionization cross sections in nitric oxide (1986) (21)
The permanent electric dipole moment of CaOH (1990) (21)
Theoretical study of the 7Σ+u state of N2 (1986) (21)
Comparative study of the dissociation energies of Ni2 and Ni+2 (1992) (20)
Theoretical study of the bond dissociation energies of propyne (C3H4) (1992) (20)
Ab initio SCF and CI calculations of the dipole moment function of ozone (1979) (20)
Theoretical determination of the X2Σ+ and A2Π potentials of CsO using relativistic effective core potentials (1983) (20)
Infrared Spectra of Polycyclic Aromatic Hydrocarbons: Methyl Substitution and Loss of H (1998) (20)
Perturbation corrections to Koopmans' theorem. V - A study with large basis sets (1982) (19)
An abinitio calculation of the zero‐field splitting parameters of the 3A′′ state of formaldehyde (1980) (19)
Bond Dissociation Energies for Substituted Polycyclic Aromatic Hydrocarbons and Their Cations (1999) (19)
Theoretical study of the electronic states of MgC (1993) (18)
Theoretical study of the C-H bond dissociation energy of C2H (1990) (18)
Average and directional Compton profiles for the O2 and CH2O molecules. II. Anisotropy in the momentum charge distribution (1975) (18)
Theoretical study of the hyperfine parameters of OH (1991) (17)
Calculation of the vertical ionization potentials of oxygen difluoride, difluoramine, and difluoromethane by configuration interaction (1981) (17)
An ab initio study of the low-lying doublet states of AgO and AgS (1990) (17)
Theoretical study of the bonding of Sc, Y, and La singly charged and dipositive ions to C2H2, C2H4, and C3H6 (1991) (17)
Theoretical study of the spectroscopy of niobium nitride (1990) (17)
Theoretical study of the radiative lifetime of the A 1∏u state of C2 (1998) (16)
Calculation of vertical ionization potentials by configuration interaction (1978) (15)
Theoretical transition probabilities between the lowest 2S, 2P and 2D states of Na, K, Rb and Cs (1985) (15)
The 2D Rydberg series in Al I (1988) (15)
The dissociation energy of ionic molecules; Selected oxides and fluorides: LiO, LiF, BeO, BeF, MgF, CaF and SrF (1984) (15)
Theoretical study of the lowest 5P and 5S+ states of CO (1993) (14)
Theoretical study of the Λ-doubling parameters for X2Π OH (1984) (14)
THE APPLICATION OF AB INITIO ELECTRONIC STRUCTURE CALCULATIONS TO MOLECULES CONTAINING TRANSITION METAL ATOMS (1995) (13)
The Importance of Atomic and Molecular Correlation on the Bonding in Transition Metal Compounds (1986) (13)
Spectroscopic Measurement of the Flows in an Arc-Jet Facility (1998) (13)
Theoretical studies of photoionization in nitric oxide: Multiplet-specific effects in vibrationally resolved 5σ−1 resonant channels (1986) (12)
The spectroscopy of MnH (1989) (12)
Radiative lifetimes for the X 1Σ+ state of NO+ (1990) (12)
Theoretical Determination of the X1Σ+g potential of Cs2 using relativistic effective core potentials (1982) (12)
On the electron affinities of the Ca, Sc, Ti and Y atoms (1989) (12)
A redetermination of the dissociation energy of MgO (1994) (12)
Theoretical studies of photoionization in nitric oxide: Multiplet-specific spectral shapes of (5σ−1)b3II and (5σ−1) A 1II partial cross sections (1984) (12)
Heteronuclear diatomic metal cluster ions in the gas phase: theoretical treatment of magnesium-iron cation (MgFe+) and study of its reactions with hydrocarbons (1991) (11)
A theoretical determination of the radiative lifetimes of the A 2Σ+ and B 2Δ states of CF (1989) (11)
Theoretical study of the radiative lifetime of the A1Πu state of C2 (1990) (11)
Comment on: An ab initio study of the ionization of sodium superoxide (1992) (11)
Effective cross sections and rate constants for predissociation of ClO in the earth's atmosphere (1977) (11)
On the validity of the Landé interval rule in the alkaline earth atoms (1984) (10)
Electronic spectroscopy of diatomic molecules (1995) (10)
The Low-Lying States of AlCu and AlAg (1994) (10)
Calculation of the vertical ionization potentials of oxygen difluoride, difluoramine, and difluoromethane by perturbation corrections to Koopmans' theorem (1982) (10)
Theoretical study of the electronic states of AlB (1994) (10)
Semirigorous bounds for the dipole moments and transition moments of the LiH molecule (1978) (10)
Theoretical electric quadrupole transition probabilities for Ca, Sr and Ba (1984) (9)
Theoretical study of the bonding of Nb(2+) to CH2, C2H2, and C2H4 (1991) (9)
Theoretical study of the spectroscopy of FeH(+). [In cool stellar atmospheres] (1991) (9)
The dissociation energy of SrO (1985) (9)
AB INITIO ROTATION‐VIBRATION TRANSITION MOMENTS FOR METHYLENE IN THE X3B1 AND 1A1 ELECTRONIC STATES (1984) (9)
Theoretical study of NiAr (1989) (8)
Theoretical study of the bonding in LaFe(2+), LaRu(2+) and YRu(2+) (1989) (8)
Ab Initio calculations applied to problems in metal ion chemistry (1996) (8)
Theoretical study of the Ogawa band system of NO (1989) (7)
Theoretical study of the far‐infrared A 3Σ−g–X 3Πu transition in Al2 (1989) (7)
The photoelectron spectroscopy of ZnCl2 (1990) (7)
Vibrational Energies for Isotopically Substituted Water: Application to Laser Isotope Separation (1976) (7)
Theoretical study of the spin‐orbit coupling constants of the c(2p)3Πu, d(3p)3Πu, k(4p)3Πu, i(3d)3Πg, r(4d)3Πg, j(3d)3Δg, and (4f)3Δu states of H2 (1982) (6)
Theoretical study of the NO b 4Σ− and O+2 b 4Σ−g radiative lifetimes (1993) (6)
Comments on "Binding energies and ionization potentials of the tetramers of copper, silver, and gold" (1990) (5)
Theoretical study of the 2A22B2 separation of the alkali superoxides (1992) (5)
Theoretical study of the6Σ+,6Π, and4Σ+ van der Waals states of NO (1990) (5)
Erratum: Theoretical study of the scandium and yttrium halides [J. Chem. Phys. 89, 396 (1988)] (1988) (5)
Methyl- and dimethylketene: He I photoelectron spectra and vertical ionization potentials calculated by using perturbation corrections to Koopmans' theorem (1984) (4)
The SiO Molecule in the Atmospheres of Cool AGB Stars (2000) (4)
Use of effective core potentials in perturbation corrections to the Koopmans theorem: Vertical ionization potentials of Cl2, ClN3, and ClNCO (1983) (4)
Computational Nanotechnology at NASA Ames Research Center, 1996 (1996) (3)
Theoretical study of the dipole moment function of the X2Sigma(+) state of CN. [in comets] (1989) (3)
Calculation of vertical ionization potentials of chloroketene and dichloroketene by perturbation corrections to koopmans' theorem using an effective core potential (1983) (3)
Erratum: Theoretical studies of AlF, AlCl, and AlBr [J. Chem. Phys. 88, 5715 (1988)] (1988) (2)
Theoretical study of the NO β system (1988) (2)
Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces (1988) (2)
Theoretical approaches to metal chemistry (1987) (2)
Molecular Structure Calculations on the Cray-XMP and Cyber 205 Supercomputers at NASA AMES (1986) (2)
Theoretical dissociation energies for ionic molecules (1985) (2)
The bonding in metal ion systems with multiple ligands (1992) (1)
Theoretical study of the X 2Pi and A 2Sigma(+) states of CuO and CuS (1986) (1)
Theoretical study of the A prime 5Sigma(+)g and C double prime 5Pi u states of N2 - Implications for the N2 afterglow (1988) (1)
Analysis of Emission Spectra from Arc-jet Shock Layer Flows (1997) (1)
Comment on the zero‐field splitting in the b 3Σ−g state of C2 (1976) (1)
Potential energy curves and collision integrals of air components (1995) (1)
Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene. [Erratum to document cited in CA116(13):128993g] (1992) (1)
Real-Gas Properties of Air And Air-Plus-Hydrogen Mixtures (1991) (1)
Computational approaches to determining accurate band strengths (1994) (1)
The bonding and spectroscopy of metal dimers (1995) (0)
A THEORETICAL STUDY OF THE PHOTODISSOCIATION OF $HO_{2}$ (1978) (0)
CASSCF-wave packet ab initio prediction of electronic and vibrational spectra: Application to the A(/sup 2/Pi) reverse arrow X(/sup 2/. sigma. /sup +/) absorption of C/sub 2/H at 3000 K (1985) (0)
Computed Minimum Energy Pathway for Isomerization in Ketene (1994) (0)
Theoretical study of the A 3Sigma(-)-X 3Pi transition in SiC (1990) (0)
Rotational Energy Transfer and Collisional Induced Raman Linewidths in N2 Gas. 1; Energy Transfer Rates (1995) (0)
Intermediates in the Formation of Aromatics in Hydrocarbon Combustion (1994) (0)
Molecular properties and reaction rates (1985) (0)
The Study of the Successive Metal-Ligand Binding Energies for Fe(sup +), Fe(sup -), V(sup +) and Co(sup +) (1995) (0)
CASSCF-wave packet ab initio prediction of electronic and vibrational spectra - Application to the A2Pi-X2Sigma(+) absorption of C2H at 3000 K. [Complete Active Space Self-Consistent Field] (1985) (0)
Application of the Finite-Element Z-Matrix Method to e-H2 Collisions (1997) (0)
Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers (1995) (0)
Ab Initio Studies of Stratospheric Ozone Depletion Chemistry (1995) (0)
Minimum Energy Pathways for Chemical Reactions (1995) (0)
THEORETICAL DETERMINATION OF THE LIFETIMES OF THE INDIVIDUAL VIBRATIONAL-ROTATIONAL LEVELS OF THE $A^{2}\Sigma^{+}$ STATE OF OH AND 0D (1979) (0)
A modified coupled pair functional approach. [for dipole moment calculation of metal hydride ground states (1986) (0)
Vibrational and Electronic Energy Transfer and Dissociation of Diatomic Molecules by Electron Collisions (1995) (0)
Rotational Energy Transfer Cross Sections in N2-N2 Collisions (1995) (0)
Theoretical study of the 7Sigma(u)+ state of N2 (1986) (0)
FEM R-Matrix Calculations of Electron-H2 Collisions (1996) (0)
Theoretical Study of the B(sup 3) Sigma(sup -, sub u) - X(sup3)Sigma(sub g, sup -) and B"(sup 3)Pi(sub u) - X(sup 3)Sigma(sub g, sup -) Band Systems of S(sub 2) (1995) (0)
Using Density Functional Theory (DFT) for the Calculation of Atomization Energies (1995) (0)
AB-INITIO CALCULATIONS OF THE STRUCTURE AND PROPERTIES OF SELECTED STATES OF $C_{2}$ AND $C_{3}$ (1977) (0)
On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States (1996) (0)
Ab Initio Studies of Fluorine and Chlorine Oxide and Nitrogen Oxide Species of Interest in Stratospheric Chemistry (1995) (0)
Theoretical Study of the Nitric Oxide epsilon and 1100 A Bands (1994) (0)
Theoretical studies of the potential surface for the F - H2 greater than HF + H reaction (1987) (0)
VARIATIONAL DETERMINATION OF INFRARED BAND POSITIONS FOR ISOTOPICALLY SUBSTITUTED WATER MOLECULES (1976) (0)
Theoretical Treatment of the X(sup 1)Sigma(sup +), A(sup 1)Sigma(sup +), and B(sup 1)Pi states of LiH (1981) (0)
Theoretical Study of Low-Energy Electron-Molecule Collisions (1995) (0)
Theoretical confirmation of a 4-Delta ground state for FeH (1988) (0)
MP2 Studies of Relativistic Effects on the Linear Stationary Points of the H+Cl2 Yields HCl+Cl and Cl+HCl Yields ClH+Cl Reactions (1995) (0)
A FFT Method for the Quasiclassical Selection of Initial Ro-Vibrational States of Triatomic Molecules (1995) (0)
Theoretical study of the lowest 5Pi and 5Sigma(+) states of CO (1993) (0)
THEORETICAL STUDY OF THE $N_{3}$ MOLECULE (1985) (0)
The G2(B3LYP/MP2/CC) Approach: A Modification of the G2(MP2) Approach and a Comparison with B3LYP Results (1995) (0)
Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations (1997) (0)
Ab Initio Studies of Chlorine Oxide and Nitrogen Oxide Species of Interest in Stratospheric Chemistry (1995) (0)
The Effect of Diffusional Transport and Surface Catalysis on the Aerothermodynamic Heating for Martian Atmospheric Entry (1997) (0)
Determination of opacity data bases for TiO and H 2 O. (1997) (0)
A THEORETICAL STUDY OF THE LOW-LYING SINGLET STATES OF $C_{3}$ (1978) (0)
Recent Advances in Open-Shell Perturbation Theory and Coupled-Cluster Theory (1995) (0)
Grid Generation Issues and CFD Simulation Accuracy for the X33 Aerothermal Simulations (1997) (0)
The application of ab initio calculations to molecular spectroscopy (1989) (0)
Theoretical study of the spin-orbit coupling constants of C/2p/3Pi u, d/3p/3Pi u, k/4p/3Pi u, i/3d/3Pi g, r/4d/3Pi g, j/3d/3Delta g, and /4f/3 Delta u states of H2 (1982) (0)
CASSCF (Complete Active Space Self Consistent Field) - Wave Packet AB initio Prediction of Electronic and Vibrational Spectra: Application to the (A(to the Second Power Pi) reversible reaction X (to the Second Power Sigma (+))) Absorption of C(2)H at 3000K, (1985) (0)
N 86-30376 Benchmark full configuration-interaction calculations on HF and NH 2 (2008) (0)
Quantum Chemistry Study of Cycloaddition Pathways for the Reaction of o-Benzyne with Fullerenes and Carbon Nanotubes (1997) (0)
Quantum Mechanical Determination of Potential Energy Surfaces for TiO and H2O (1996) (0)
Ab Initio Calculation of Accurate Vibrational Frequencies for Molecules of Interest in Atmospheric Chemistry (1996) (0)
Low-Energy Electron Impact Excitation of the (010) Bending Mode of CO2 (1996) (0)
Ab Initio Studies of Halogen and Nitrogen Oxide Species of Interest in Stratospheric Chemistry (1995) (0)
METHYL- AND DIMETHYLKETENE: HE I PHOTOELECTRON SPECTRA AND VERTICAL IONIZATION POTENTIALS CALCULATED BY USING PERTURBATION CORRECTIONS TO KOOPMANS′ THEOREM (1984) (0)
THEORETICAL RESEARCH PROGRAM TO STUDY CHEMICAL REACTIONS IN AOTV BOW SHOCK TUBES (0)
The Effect of Metallic TPS Panel Bowing on the Surface Heating of the X-33 Vehicle (1997) (0)
A THEORETICAL STUDY OF THE $X^{1}\Sigma^{+}-E^{1}\Sigma^{+}$ and $X^{1}\Sigma^{+}-A^{1}\Pi$ BAND SYSTEMS OF SiO (1977) (0)
THE SUB-DOPPLER OPTICAL STARK SPECTRUM OF $A^{2}\Pi-X^{2}\Sigma^{+}$ BAND OF CaOH. (1990) (0)
Theoretical D(0) for NH(X3Sigma (1987) (0)
Rotational Energy Transfer and Collisional Induced Raman Linewidths in N2 Gas (2019) (0)
A theoretical determination of the radiative lifetimes of the A 2Sigma(+) and B 2Delta states of CF (1989) (0)
Electron-H2 Collisions Studied Using the Finite Element Z-Matrix Method (1997) (0)
Theoretical Infrared Spectra for Polycyclic Aromatic Hydrocarbon Neutrals, Cations, and Anions. (1996) (0)
SCF and CI calculations of the dipole moment function of ozone. [Self-Consistent Field and Configuration-Interaction] (1979) (0)
Ab initio electronic structure studies in molecular spectroscopy and chemical thermodynamics (1994) (0)
Boost-phase discrimination research (1993) (0)
On the electron affinities of the Ca , S c , Ti and Y atoms / ' / C c 2-3 7 / ) f i-72-Le (2003) (0)
Calculated electric dipole moment of NiH X2Delta (1985) (0)
Theoretical Chemistry At NASA Ames Research Center (1996) (0)
Theoretical study of the far-infrared A 3Sigma(-)g - X 3Pi(u) transition in Al2 (1989) (0)
Comparison of Oxygen Gauche Effects in Poly(Oxyethylene) and Poly(ethylene terephtylene) Based on Quantum Chemistry Calculations (1997) (0)
Outer Planet Mission Studies Neptune Aerocapture (1997) (0)
Determination of Highly Accurate Heats of Formation (1996) (0)
Theoretical Studies of Some HEDM Species: Cyclic O4, Cyclic O3 and Cubane (1996) (0)
An Accurate Potential Energy Surface for H2O (1997) (0)
RECENT ADVANCES IN ELECTRONIC STRUCTURE THEORY AND THEIR INFLUENCE ON THE ACCURACY OF A B INITIO (2003) (0)
Theoretical Characterization of the NNO...O3 and NNO...O Complexes (1997) (0)
Theoretical study of thermodynamic properties and reaction rates of importance in the high-speed research program (1992) (0)
Rotational And Rovibrational Energy Transfer In Electron Collisions With Molecules (1995) (0)
Rotational Energy Transfer of N2 Gas Determined Using a New Ab Initio Potential Energy Surface (1997) (0)
Interfacing Relativistic and Nonrelativistic Methods: A Systematic Sequence of Approximations (1997) (0)
Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies (1995) (0)
ZERO FIELD SPLITTING OF THE TRIPLET STATE OF PORPHYRINS PART 2 (1975) (0)
Theoretical intensity parameters for the vibration-rotation bands of ClO (1999) (0)
The Role of Conical Intersections in Electronic Quenching of a State OH by H2 and N2 (1997) (0)
A Study of the X(sup 2) Sigma(sup +) and A(sup 2) Pi States of MgAr(sup +) and MgKr(sup +) (1995) (0)
Theoretical Studies of the HO/HO2 Catalytic Cycle for Ozone Destruction (1996) (0)
A THEORETICAL STUDY OF SELECTED DOUBLET AND QUARTET STATES OF CH AND CROSS SECTIONS FOR ITS ALLOWED TRANSITIONS (1978) (0)
The FEM-R-Matrix Approach: Use of Mixed Finite Element and Gaussian Basis Sets for Electron Molecule Collisions (1995) (0)
Integrated Design System (IDS) Tools for the Spacecraft Aeroassist/Entry Vehicle Design Process (1997) (0)
Towards the Synthesis and Identification of Tetrahedral N4 (1996) (0)
Analytical Studies of Prompt NO(x) Emissions from Aircraft Gas Turbine Combustors (1994) (0)
Theoretical study of the AlO blue-green (B2Sigma + - X2Sigma +) band system (1983) (0)
Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions (1995) (0)
/d-- 72-& Core-core and core-valence correlation (2003) (0)
Development and Application of Single-Referenced Perturbation and Coupled-Cluster Theories for Excited Electronic States (1997) (0)
SIO ROTATION-VIBRATION BANDS IN COOL GIANTS. I. A GRID OF MODEL SPECTRA FOR DIFFERENT STELLAR PARAMETERS (1997) (0)
Potential Energy Curves and Collisions Integrals of Air Components. 2; Interactions Involving Ionized Atoms (1995) (0)
MCSCF + CI STUDY OF THE C10 MOLECULE (1976) (0)
The binding energies of Cu%28+%29-%28H2O%29n and Cu%28+%29-%28NH3%29n %28n = 1-4%29 (1991) (0)
An Ab Initio Based Potential Energy Surface for Water (1996) (0)
Theoretical Studies of the Quasi-Bound Vibrational Levels in the B State of CH3 (1995) (0)
CALCULATED UV ABSORPTION SPECTRUM FOR HOCl (1977) (0)
Theoretical studies of the spectroscopy of first-row molecules (1988) (0)
ELECRTRONIC STRUCTURE AND PRIPERTIES OF THE LOWEST $^{1}\Sigma$ AND $^{1}\Pi$ STATES OF CO (1977) (0)
Molecular Spectroscopy by Ab Initio Methods (1994) (0)
Theoretical Dissociation Energies for Ionic Molecules iff (2008) (0)
An ab initio calculation of the zero-field splitting parameters of the 3A-double prime state of formaldehyde (1980) (0)
The Study Of The Successive Metal-Ligand Binding Energies For Fe+, Fe-, V+ and Co+ (1994) (0)
The low-lying 2-sigma-minus states of OH (1983) (0)
The Theoretical Transition Probabilities Between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(Sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) States of N2 (1995) (0)

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