Charles Bauschlicher

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Computer Science

Charles Bauschlicher's Degrees

PhD Computer Science Stanford University

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Charles Bauschlicher'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

The rich 6 to 9 vec mu m spectrum of interstellar PAHs (2002) (444)
A comparison of the accuracy of different functionals (1995) (281)
CO2 adsorption in single-walled carbon nanotubes (2003) (273)
Theoretical studies of the first- and second-row transition-metal methyls and their positive ions (1989) (242)
Benchmark full configuration-interaction calculations on HF and NH2 (1986) (193)
Chemical Bonding, Electron Affinity, and Ionization Energies of the Homonuclear 3d Metal Dimers (2003) (166)
The rich 6 to 9m spectrum of interstellar PAHs (2002) (155)
Theoretical study of the first transition row oxides and sulfides (1995) (150)
The nature of the bonding in XCO for X=Fe, Ni, and Cu (1986) (148)
The construction of modified virtual orbitals (MVO’s) which are suited for configuration interaction calculations (1980) (147)
A theoretical study of the positive and dipositive ions of M(NH3)n and M(H2O)n for M = Mg, Ca, or Sr (1992) (145)
THE NASA AMES POLYCYCLIC AROMATIC HYDROCARBON INFRARED SPECTROSCOPIC DATABASE: THE COMPUTED SPECTRA (2010) (145)
Theoretical study of transition-metal ions bound to benzene (1992) (141)
Theoretical dipole moments for the first‐row transition metal hydrides (1986) (140)
THE INFRARED SPECTRA OF VERY LARGE IRREGULAR POLYCYCLIC AROMATIC HYDROCARBONS (PAHs): OBSERVATIONAL PROBES OF ASTRONOMICAL PAH GEOMETRY, SIZE, AND CHARGE (2009) (132)
The binding energies of one and two water molecules to the first transition‐row metal positive ions. II (1989) (129)
Successive Binding Energies of Fe(CO)5 (1994) (127)
Theoretical studies of the first- and second-row transition-metal mono- and dicarbonyl positive ions (1990) (123)
Theoretical study of the A’ 5Σ+g and C‘ 5Πu states of N2: Implications for the N2 afterglow (1988) (114)
A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption (1984) (114)
THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEB SITE, AND ON(OFF)LINE TOOLS (2014) (112)
The structure and stability of Bn+ clusters (1996) (108)
Structure and energetics of simple carbenes methylene, fluoromethylene, chloromethylene, bromomethylene, difluoromethylene, and dichloromethylene (1977) (107)
Computational and experimental investigation of Li-doped ionic liquid electrolytes: [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4]. (2014) (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)
An ab initio study of Fe(CO)n, n = 1,5, and Cr(CO)6 (1991) (106)
A theoretical study of Na(H2O)+n (n=1–4) (1991) (105)
Model studies of chemisorption. Interaction between atomic hydrogen and beryllium clusters (1975) (103)
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)
On correlation in the first row transition metal atoms (1982) (99)
Theoretical study of metal ions bound to He, Ne, and Ar (1992) (99)
Closed-shell polycyclic aromatic hydrocarbon cations: a new category of interstellar polycyclic aromatic hydrocarbons. (2001) (98)
Theoretical calculation of ozone vibrational infrared intensities (1985) (96)
Theoretical study of the diatomic alkali and alkaline-earth oxides (1986) (94)
THE INFRARED SPECTROSCOPY OF COMPACT POLYCYCLIC AROMATIC HYDROCARBONS CONTAINING UP TO 384 CARBONS (2012) (93)
Hydrogen and fluorine binding to the sidewalls of a (10,0) carbon nanotube (2000) (90)
Functionalization of Carbon Nanotubes by Ammonia Glow-Discharge: Experiments and Modeling (2004) (86)
Binding of N H 3 to graphite and to a (9,0) carbon nanotube (2004) (83)
Model study in chemisorption: molecular orbital cluster theory for atomic hydrogen on be(0001) (1978) (83)
On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets (2000) (83)
Theoretical evidence for multiple 3d bondig in the V2 and Cr2 molecules (1983) (82)
Positive ions of the first- and second-row transition metal hydrides (1987) (82)
Functionalization of carbon nanotubes via nitrogen glow discharge. (2005) (82)
Full CI benchmark calculations for several states of the same symmetry (1987) (79)
Comparison of ReaxFF, DFTB, and DFT for phenolic pyrolysis. 1. Molecular dynamics simulations. (2013) (79)
A Computational Study of the Mechanisms for the Incorporation of a Nitrogen Atom into Polycyclic Aromatic Hydrocarbons in the Titan Haze (2001) (79)
A full CI treatment of the 1A1,1B1, and 3B1 states of SiH2 (1987) (75)
Transition metal-ligand bonding. II (1986) (74)
On hybridization and bonding in the alkaline earths: Be, Mg, and Ca (1982) (74)
The 15-20 μm PAH emission features: probes of individual PAHs? (2010) (73)
Theoretical study of the scandium and yttrium halides (1988) (73)
On the electronic structure and spectrum of CuF2 and CuCl2 (1998) (71)
Mechanisms for polycyclic aromatic hydrocarbon (PAH) growth (2000) (71)
The NASA Ames PAH IR Spectroscopic Database: Computational Version 3.00 with Updated Content and the Introduction of Multiple Scaling Factors (2018) (70)
Ab Initio Computations of Electronic, Mechanical, and Thermal Properties of ZrB2 and HfB2 (2011) (69)
Large atomic natural orbital basis sets for the first transition row atoms (1995) (68)
Theoretical study of the bonding of the first- and second-row transition-metal positive ions to methylene (1991) (68)
Theoretical study of the low-lying bound states of O2 (1991) (67)
High Coverages of Hydrogen on a (10,0) Carbon Nanotube (2001) (67)
Theoretical Study of M+−CO2and OM+CO Systems for First Transition Row Metal Atoms (1997) (67)
Theoretical study of the homonuclear tetramers and pentamers of the group IB metals (Cu, Ag, and Au) (1990) (66)
H2O/Ni(100) and NH3/Ni(100): A computational approach (1985) (64)
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)
Theoretical study of the NO γ system (1988) (62)
Comparison of the bonding between ML+ and ML2+ (M=metal, L=noble gas) (1990) (62)
Infrared spectra of substituted polycylic aromatic hydrocarbons. (1998) (61)
The convergence of the cluster model for the study of chemisorption: Be36H (1983) (61)
Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Hydrocarbon Ions. 5. PAHs Incorporating a Cyclopentadienyl Ring † (2000) (60)
The dissociation energy of MgO (1982) (59)
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)
On the dissociation energy of Mg2 (1990) (57)
Full CI benchmark calculations for molecular properties (1987) (57)
Successive H2O Binding Energies for Fe(H2O)n (1995) (57)
AB initio study of BeCN, MgCN, CaCN and BaCN (1985) (55)
Accurate ab initio calculations for the ground states of N2, O2 and F2 (1987) (54)
Theoretical study of metal noble‐gas positive ions (1989) (54)
Decomposition of Ionic Liquids at Lithium Interfaces. 1. Ab Initio Molecular Dynamics Simulations (2017) (54)
The calculation of the dipole moments of NiH, TiO, and FeO (1990) (54)
Full CI benchmark calculations on CH3 (1987) (53)
On the electron affinity of the oxygen atom (1986) (52)
Theoretical dipole moment for the X 2Π state of NO (1994) (52)
The PAH Emission Characteristics of the Reflection Nebula NGC 2023 (2017) (52)
Quantum Mechanical Calculations to Chemical Accuracy (1991) (52)
High Coverages of Hydrogen on (10,0), (9,0) and (5,5) Carbon Nanotubes (2002) (51)
On the nature of the low-lying states of TiO (1983) (51)
Full CI studies of the collinear transition state for the reaction F+H2→HF+H (1987) (50)
Theoretical study of the dipole moments of selected alkaline‐earth halides (1986) (49)
The atomic states of nickel (1988) (48)
Electronic structure of CaO. I (1978) (48)
Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3 (1990) (47)
Theoretical study of the electron affinities of Cu, Cu2, and Cu3 (1988) (47)
Infrared Spectra of Polycyclic Aromatic Hydrocarbons (PAHs) (2000) (47)
On the nature of the bonding in Cu2 (1982) (47)
Theoretical study of the positive ions of the dimers and trimers of the group IB metals (Cu, Ag, and Au) (1990) (47)
On the binding energy of He(n)+, for n = 2-7 (1989) (46)
LINE INTENSITIES AND MOLECULAR OPACITIES OF THE FeH F ^4Delta~i-X ^4Delta~i TRANSITION (2003) (46)
Theoretical study of the litium dimer and its anion (1983) (45)
Transport in molecular junctions with different metallic contacts (2006) (45)
The effect of an external electric field on the vibrational frequency of CO (1985) (45)
The adsorption of NO2 on (9,0) and (10,0) carbon nanotubes (2006) (45)
Full configuration‐interaction benchmark calculations for AlH (1988) (45)
A theoretical study of Mg(CO2)+n and Sr(CO2)+n for n = 1 and 2 and Mg2CO+2 (1992) (44)
On the nature of the bonding in Cu2—an ab initio viewpoint (1983) (44)
Accurate Heats of Formation for SFn, SFn+, and SFn- for n = 1−6 (1998) (44)
The physisorption of CH4 on graphite and on a (9,0) carbon nanotube (2006) (44)
A theoretical study of CO/Cu(100) (1994) (44)
A determination of Mg+-ligand binding energies (1991) (43)
Theoretical study of the BeLi, BeNa, MgLi, MgNa, and AlBe molecules and their negative ions (1992) (43)
Comparison of ReaxFF, DFTB, and DFT for phenolic pyrolysis. 2. Elementary reaction paths. (2013) (43)
Symmetry and equivalence restrictions in electronic structure calculations (1988) (43)
Ab initio calculations on the positive ions of the alkaline-earth oxides, fluorides, and hydroxides (1986) (42)
Quantum Chemical Calculations (1997) (42)
A theoretical study of the low‐lying states of Ti2 and Zr2 (1991) (41)
On the low-lying states of TiC (1984) (41)
A theoretical study of the spectroscopy of MgH2O+ and MgCH3OH+ (1992) (41)
An ab initio study of CuCO (1994) (40)
Ab Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability. (2015) (40)
On the dissociation energy of BH (1990) (39)
The A 6Σ+-X 6Σ+ transition of CrH, Einstein coefficients, and an improved description of the A state (2001) (39)
Theoretical determination of the alkali-metal superoxide bond energies (1992) (39)
On the bonding in Fe2(CO)9 (1986) (39)
The electronic excited states of BN (1996) (39)
Theoretical studies of the transition metal–carbonyl systems MCO and M(CO)2, M=Ti, Sc, and V (1989) (38)
A cluster model of the chemisorption of atomic Li, O and Na by the (111) surface of Al (1982) (38)
SUCCESSIVE OH BINDING ENERGIES OF M(OH)N+ FOR N = 1-3 AND M = SC, TI, V, CO, NI, AND CU (1997) (37)
Determination of the structure and bond energies of NiO2 and CuO2 (1993) (36)
Computational and Experimental Study of Phenolic Resins: Thermal–Mechanical Properties and the Role of Hydrogen Bonding (2015) (36)
Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted (1998) (36)
Theoretical study of Cr(+) and Co(+) bound to H2 and N2 (1992) (36)
Comparison of the reactivity of O 2 with a (10,0) and a (9,0) carbon nanotube (2003) (36)
Theoretical study of the spectroscopy of the alkali oxides LiO, NaO, and KO (1991) (36)
THE 5.25 AND 5.7 μm ASTRONOMICAL POLYCYCLIC AROMATIC HYDROCARBON EMISSION FEATURES (2009) (35)
Lattice Thermal Conductivity of Ultra High Temperature Ceramics ZrB2 and HfB2 from Atomistic Simulations (2011) (35)
On the bonding in Mn2( (1989) (35)
POLYCYCLIC AROMATIC HYDROCARBON FAR-INFRARED SPECTROSCOPY (2011) (34)
Molecular dynamics simulations of phenolic resin: Construction of atomistic models (2015) (34)
Benchmark full configuration‐interaction calculations on H2O, F, and F− (1986) (33)
Chemistry by Density Functional Theory (1997) (33)
The calculation of the vibrational frequencies of CuCO+, NiCO and CuCH3 (1992) (33)
Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Compounds and Their Ions: 6; Polycyclic Aromatic Nitrogen Heterocycles (2013) (33)
The ground and low-lying excited states of MgH2+ (1993) (33)
On the low-lying states of tin (1983) (33)
Theoretical studies of the first- and second-row transition-metal dimethyls and their positive ions (1990) (32)
MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field] (1980) (32)
The dissociation energy of He2 (1989) (32)
The MCH2+ systems: do ScCH2+ and TiCH2+ have Cs or C2v symmetry and a comparison of the B3LYP method to other approaches (1995) (31)
HIGH-RESOLUTION 1.6 μm SPECTRA OF FeH IN M AND L DWARFS, (2010) (31)
On the bonding in Be22 (1989) (31)
How important is correlation in the description of the Ni-H2O interaction (1987) (31)
The radiative lifetime of the 1D2 state of Ca and Sr: a core-valence treatment (1985) (31)
Machine phase fullerene nanotechnology (1998) (31)
On the convergence of the cluster model for O/Ni(100) (1986) (31)
Structure of Co(H2)n + Clusters, for n = 1-6 (1995) (30)
Theoretical spectrum of AlN (1988) (30)
XCN, X Ag, Cu and Ni, a model for CN on a metal surface (1985) (30)
The effect of bond functions on dissociation energies (1985) (30)
Al+-ligand binding energies (1991) (30)
The structure and stability of BnH+ clusters (1997) (29)
Theoretical study of the alkali and alkaline-earth monosulfides (1988) (29)
A study of the X 2Σ+ and A 2Π states of MgAr+ and MgKr+ (1995) (29)
The infrared spectrum of matrix isolated aminoacetonitrile, a precursor to the amino acid glycine (2004) (29)
Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Compounds and Their Ions. 7; Phenazine, a Dual Substituted Polycyclic Aromatic Nitrogen Heterocycle (2005) (28)
A comparison of density functional theory withab initio approaches for systems involving first transition row metals (1995) (28)
Photoelectric Charging of Submicron Aerosols and Macromolecules in the Titan Haze (2002) (28)
Theoretical study of the dipole moment of oxygen monofluoride (OF) (1983) (28)
Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes (2005) (28)
Surface relaxation and induced stress accompanying the adsorption of H upon Be(0001) (1981) (28)
Theoretical study of hydrogen and nitrogen interactions - N-H transport cross sections and collision integrals (1992) (28)
THE FAR-INFRARED SPECTROSCOPY OF VERY LARGE NEUTRAL POLYCYCLIC AROMATIC HYDROCARBONS (2010) (27)
Theoretical Study of the H2-ML(+) Binding Energies (1993) (27)
Theoretical study of the alkaline-earth metal superoxides BeO2 through SrO2 (1992) (27)
Chemical storage of data (1997) (27)
The structure of dichromium tetraformate (1996) (27)
Heats of Formation for GeHn (n = 1−4) and Ge2Hn (n = 1−6) (1999) (27)
Computation of electronic transition moments: the length versus the velocity representation (1991) (27)
On the calculation of the vibrational frequencies of polycyclic aromatic hydrocarbons (2010) (27)
Current–voltage curves for molecular junctions: the effect of Cl substituents and basis set composition (2004) (26)
On the low-lying states of MgO. II (1981) (26)
Decomposition of Ionic Liquids at Lithium Interfaces. 2. Gas Phase Computations (2017) (26)
Structure and energetics of Li(+)-(BF4(-))n, Li(+)-(FSI(-))n, and Li(+)-(TFSI(-))n: ab initio and polarizable force field approaches. (2014) (26)
Coverage dependent effects on metal surfaces: O, S, F, and Cl on Ni (1986) (26)
The reactions of polycyclic aromatic hydrocarbons with OH (2000) (26)
On the interaction of CO and NH 3 with BH 3 and BF 3 (1995) (26)
Boron Heat of Formation Revisited: Relativistic Effects on the BF3 Atomization Energy (1999) (25)
Theoretical study of the nitric oxide ϵ and 11000 Å bands (1994) (25)
Theoretical spectroscopic constants for the low-lying states of the oxides and sulfides of Mo and Tc (1989) (25)
The dissociation energy of Cu2; Do we want to perform multi-reference singles and doubles cls on i%iany-electron systems? (1983) (24)
THE INFRARED SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS WITH FIVE- AND SEVEN-MEMBERED FUSED RING DEFECTS (2011) (24)
The dissociation energies of FeF, FeCl, and FeBr and their positive ions (1996) (24)
CI superposition error caused by bond functions (1980) (24)
Atomic natural orbital basis sets for transition metals (1993) (24)
Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects (1985) (23)
TiCl, TiH, and TiH+ bond energies: a test of a correlation-consistent Ti basis set (1999) (23)
THE COMPUTATION OF C-C AND N-N BOND DISSOCIATION ENERGIES FOR SINGLY, DOUBLY, AND TRIPLY BONDED SYSTEMS (1991) (23)
Heats of Formation for CnFm, CnFm+, CHFm, and CHFm+ (2000) (23)
Carbon chain abundance in the diffuse interstellar medium. (1999) (23)
Lowest ionization potentials of Al2 (1988) (23)
Theoretical study of the X 1Σ+ states of the alkali hydrides NaH–CsH (1986) (22)
On the interpretation of the photoelectron spectrum of NiCO( (1988) (22)
Mechanisms for the incorporation of a nitrogen atom into polycyclic aromatic hydrocarbon cations (2001) (22)
A reevaluation of the H3 potential (1990) (22)
The NASA Ames PAH IR Spectroscopic Database: The Laboratory Spectra (2020) (22)
The dissociation energies of AlH2 and AlAr (1995) (22)
On the bonding of La+ and La2+ to C2H2, C2H4, and C3H6 (1990) (21)
Second-Order Moeller-Plesset Perturbation Theory for Systems Involving First Transition Row Metals (1994) (21)
Theoretical Study of Fe(CO)n (1995) (21)
An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field] (1980) (21)
Is the Lamb shift chemically significant (2001) (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)
The computed spectrum of AlC (1988) (21)
On the electron affinity of Au3 (1989) (21)
Current-voltage curves for molecular junctions: Effect of substitutients (2007) (21)
Tilted CO on metal surfaces; CO/Pt(110), CO/Ni(110) and CO/Cu(100) (1985) (21)
Theoretical study of the 7Σ+u state of N2 (1986) (21)
Infrared spectroscopy of matrix-isolated neutral polycyclic aromatic nitrogen heterocycles: The acridine series. (2017) (21)
Theoretical study of the bond dissociation energies of propyne (C3H4) (1992) (20)
Mechanisms for the growth of polycyclic aromatic hydrocarbon (PAH) cations (2002) (20)
OH-transition metal bonding (1986) (20)
Full configuration interaction benchmark calculations for titanium monohydride (1988) (20)
Accurate Heats of Formation for SiF(n) and SiF(n+), for N=1-4 (1998) (20)
Comparative study of the dissociation energies of Ni2 and Ni+2 (1992) (20)
Bond Dissociation Energies for Substituted Polycyclic Aromatic Hydrocarbons and Their Cations (1999) (19)
Theoretical study of the nitrogen‐atom hyperfine coupling constant. II (1988) (19)
A study of the ground and low-lying states of MgCH+4 (1993) (19)
Cluster properties: AB initio theoretical studies of alkali and alkaline-earth clusters (1985) (19)
The molecular structure of cis-FONO (1994) (19)
Computational and Experimental Study of Thermodynamics of the Reaction of Titania and Water at High Temperatures. (2017) (18)
The 5.25&5.7 $\mu$m Astronomical Polycyclic Aromatic Hydrocarbon Emission Features (2008) (18)
The Low-Lying Electronic States of YCu (1995) (18)
Theoretical study of the C-H bond dissociation energy of C2H (1990) (18)
Can all of the Fe2 experimental results be explained? (2003) (18)
Modelling of benzene-1,4-dithiol on a Au(1 1 1) surface (2003) (18)
Theoretical study of the electronic states of MgC (1993) (18)
Computational and Experimental Investigation of Li-Doped Ionic Liquid Electrolytes : (2014) (17)
Current–voltage curves for molecular junctions: pyrene vs diphenylacetylene (2004) (17)
Theoretical study of the hyperfine parameters of OH (1991) (17)
An ab initio study of the low-lying doublet states of AgO and AgS (1990) (17)
Ab initio SCF MO calculations on the CH3Br molecule (1977) (17)
On the similarity of the bonding in NiS and NiO (1985) (17)
Interatomic potentials for Zirconium Diboride and Hafnium Diboride (2011) (17)
A study of the ground and low-lying states of MgC2H2+ and MgC2H4+ (1994) (17)
Theoretical study of the low-lying states of MgN+2 (1994) (17)
On the dissociation energies and bonding in NiCO+ and TiCO+ (1988) (17)
The Scalar Relativistic Contribution to Ga-Halide Bond Energies (1999) (16)
On the electron affinity of Cu atom (1984) (16)
ACCURATE INDIUM BOND ENERGIES (1999) (16)
Theoretical study of the radiative lifetime of the A 1∏u state of C2 (1998) (16)
THE FAR-INFRARED EMISSION FROM THE Mg+–PAH SPECIES (2009) (16)
Do bond functions help for the calculation of accurate bond energies (1998) (15)
The dissociation energy of ionic molecules; Selected oxides and fluorides: LiO, LiF, BeO, BeF, MgF, CaF and SrF (1984) (15)
Theoretical transition probabilities between the lowest 2S, 2P and 2D states of Na, K, Rb and Cs (1985) (15)
THE INFRARED SPECTROSCOPY OF NEUTRAL POLYCYCLIC AROMATIC HYDROCARBON CLUSTERS (2013) (15)
The changes in small metal cluster size with adsorption Be13Xn, X = H, O, S, Cl and F (1985) (15)
The dissociation energy of CaO (1983) (15)
The bonding in the low-lying states of MgO + 2 (1993) (15)
Theoretical study of the ground states of the rare‐gas hydrides, HeH, NeH, and ArH (1993) (15)
On the low lying singlet states of BeO (1980) (14)
On the similarity and differences for N2 and CO on Ni (1985) (14)
On the electronic structure of the 2 1A1 state of methylene (1978) (14)
Cluster calculations of hydrogen in the grain boundaries of nickel (1981) (14)
PROTONATED POLYCYCLIC AROMATIC HYDROCARBONS REVISITED (2011) (14)
Fe+- and Mg+-polycyclic aromatic hydrocarbon complexes (2009) (14)
On the current flow for benzene-1,4-dithiol between two Au contacts (2003) (14)
Theoretical study of the lowest 5P and 5S+ states of CO (1993) (14)
THE APPLICATION OF AB INITIO ELECTRONIC STRUCTURE CALCULATIONS TO MOLECULES CONTAINING TRANSITION METAL ATOMS (1995) (13)
On the Reaction of FNO2 with CH3, t-butyl, and C13H21 (1997) (13)
Addendum to “on the bonding in Be22+” (1990) (13)
The reaction of polycyclic aromatic hydrocarbon anions with hydrogen (2001) (13)
The low-lying electronic states of LiC (1995) (13)
THE INFRARED SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBONS WITH SOME OR ALL HYDROGEN ATOMS REMOVED (2013) (13)
Strategies for obtaining the maximum performance from current supercomputers (1987) (12)
Theoretical Study of the Interaction of Water and Imidazole with Iron and Nickel Dications (2002) (12)
A redetermination of the dissociation energy of MgO (1994) (12)
The spectroscopy of MnH (1989) (12)
The bonding in FeC5H+5 (1993) (12)
Heat of Formation of the CH3CO Radical (1994) (12)
On the reaction CH2O+NH3→CH2NH+H2O (2001) (12)
Radiative lifetimes for the X 1Σ+ state of NO+ (1990) (12)
Interaction of a conjugated phenylene ethynylene trimer with a Au(1 1 1) surface (2003) (12)
Stability and structure of metal clusters: Be13 and Be55 (1986) (12)
Thermochemistry of volatile metal hydroxides and oxyhydroxides at elevated temperatures (2019) (11)
Infrared vibrational and electronic transitions in the dibenzopolyacene family. (2014) (11)
Comment on: An ab initio study of the ionization of sodium superoxide (1992) (11)
Theoretical study of the radiative lifetime of the A1Πu state of C2 (1990) (11)
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)
The effect of CO chemisorption on the metal surface; CO/Ni(100) (1986) (11)
THE DETECTION OF INFRARED SiS BANDS IN SPECTRA OF S STARS (2009) (11)
What is the Ground State of Ni(O2) (2004) (10)
Electronic spectroscopy of diatomic molecules (1995) (10)
The role of submicrometer aerosols and macromolecules in H2 formation in the titan haze (2003) (10)
On the structure of Al(acetone)+2 (1991) (10)
The vibrational frequencies of TiFnCl4−n, n=0,4 (1990) (10)
The low-lying electronic states of LiB (1995) (10)
On correlation in the Pd atom (1982) (10)
The Low-Lying States of AlCu and AlAg (1994) (10)
The metal‐ligand binding energies for Sr(H2O)+n (1991) (10)
The low-lying electronic states of MgO. (2017) (10)
Theoretical electric quadrupole transition probabilities for Ca, Sr and Ba (1984) (9)
Polycyclic Aromatic Hydrocarbons with Straight Edges and the 7.6/6.2 and 8.6/6.2 Intensity Ratios in Reflection Nebulae (2018) (9)
Formation of metal oxyfluorides from specific metal reactions with oxygen difluoride: infrared spectroscopic and theoretical investigations of the OScF2 radical and OScF with terminal single and triple Sc-O bonds. (2012) (9)
The Heats of Formation of GaCl3 and its Fragments (1998) (9)
The dissociation energy of SrO (1985) (9)
The vibrational frequencies of CH2OH (1993) (9)
The functionalization of (5, 5), (9, 0), and (10, 0) single wall carbon nanotubes by CHn fragments (2007) (9)
Heats of Formation for Cyclic C4Fn, n=4-8, and their Cations (2000) (9)
The ground state of TiC revisited (2003) (9)
Bonding of NH3 to Cu (1985) (9)
Theoretical study of the bonding of Nb(2+) to CH2, C2H2, and C2H4 (1991) (9)
Suppression of Parasitic Chemistry in Li–O2 Batteries Incorporating Thianthrene-Based Proposed Redox Mediators (2020) (9)
Accurate Heats of Formation for PHn, PHn+, and PHn- (1998) (9)
Accurate D0 values for SiF and SiF (1998) (8)
Barrier height for the abstraction reaction of methylene with hydrogen, CH2(3B1) + H2 → CH3 + H (1978) (8)
The low-lying electronic states of SiO (2016) (8)
Experimental and theoretical studies of FeC7H7+ isomers: Fe+-C7H7 bond energies and isomeric differentiation (1996) (8)
On interpreting the photoelectron spectra of MgO (2001) (8)
Ab Initio calculations applied to problems in metal ion chemistry (1996) (8)
The infrared spectra of nonplanar polycyclic aromatic hydrocarbons with five- or seven-membered rings (2015) (8)
Heteronuclear transition metal diatomics : the bonding and electronic structure of ScNi, YNi, ScPd, and YPd (1991) (8)
Ab initio study of Fe(+)-benzyne (1993) (8)
Addendum to “Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations” and “Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths” (2014) (8)
Time-dependent density functional theory for polycyclic aromatic hydrocarbon anions: What is the best approach (2005) (8)
The Bond Dissociation Energies of 1-Butene (1995) (8)
Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes (2008) (8)
Reaction of Singlet Oxygen with the Ethylene Group: Implications for Electrolyte Stability in Li-Ion and Li-O2 Batteries. (2021) (8)
On the 3d24s2, 3d34s1, and 3d4 states of Ti (1980) (8)
Clusters of hafnium, Hfn n = 2-8 (2008) (8)
Analyzing Astronomical Observations with the NASA Ames PAH Database (2011) (7)
Amorphous carbon and its surfaces (2010) (7)
Accurate double zeta basis sets which are constrained to allow rapid integral evaluation (1977) (7)
A theoretical study of the spectroscopy of SrH2O+ and SrNH+3 (1993) (7)
Computational Modeling of Grain Boundaries in ZrB2: Implications for Lattice Thermal Conductivity (2012) (7)
On the ground state of MnCO (1996) (7)
The photoelectron spectroscopy of ZnCl2 (1990) (7)
Basis set effects on the geometry of C96H24 (2016) (7)
The heat of formation of C2F4 (1999) (7)
A comparison of density functional theory with (1995) (7)
On the uniqueness of the constrained space orbital variation (CSOV) technique (1986) (7)
Current–voltage curves for molecular junctions: the issue of the basis set for the metal contacts (2008) (7)
A full CI study of the 2Σg+ state of H2- (1988) (7)
THE SUCCESSIVE OH BINDING ENERGIES OF SC(OH)N+ FOR N = 1-3 (1997) (7)
Do individual molecule rotational barriers explain the retention times of molecular memories (2003) (7)
Theoretical study of the Ogawa band system of NO (1989) (7)
p(2 × 2) And c(2 × 2) coverages of Cl and F on Ni(100), a comparison with O and S on Ni(100) (1985) (6)
Theoretical study of the NO b 4Σ− and O+2 b 4Σ−g radiative lifetimes (1993) (6)
Differentiating between H and F or H and CN on C(111) or Si(111) Surfaces (1998) (6)
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)
Naphthalene dimer and naphthalene dimer with Ar: calibration calculations and the effect of Ar on the stability and vibrational frequencies (2013) (6)
The Structure of Li7 and K7 (1996) (6)
A hybrid method for improving MCSCF convergence (1981) (6)
The dissociation energy of N2 (2009) (6)
Multiscale Modeling of Carbon/Phenolic Composite Thermal Protection Materials: Atomistic to Effective Properties (2016) (6)
An efficient two-electron integral transformation for vector-concurrent computer architectures (1989) (6)
A comparison of the bonding in Cr(NO) 4 and Ni(CO) 4 (1986) (5)
Comments on "Binding energies and ionization potentials of the tetramers of copper, silver, and gold" (1990) (5)
Ab initio potential energy surface for IHI−b. Simulation of IHI− photodetachment spectra (1993) (5)
Theoretical study of the 2A22B2 separation of the alkali superoxides (1992) (5)
THE EFFECT OF AN ELECTRIC FIELD ON THE VIBRATIONAL FREQUENCY OF CN (1997) (5)
The importance of valencep functions in the bonding of Na2, K2, and Cu2 and their positive and negative ions (1992) (5)
Failure of single phenolic chains and cross-links: Energetics, mechanisms, and alternative linker design (2015) (5)
Quantum chemical calculations of the thermochemistry of tantalum oxyhydroxide species (2019) (5)
The Heats of Formation of SiCl+n, for n=1-4 (1997) (5)
On the calculation of transition moments between states described in different orbital basis (1984) (5)
Hydrogen abstraction from a diamond(111) surface in a uniform electric field (1999) (5)
Erratum: Theoretical study of the scandium and yttrium halides [J. Chem. Phys. 89, 396 (1988)] (1988) (5)
Physics-Based Modeling of Meteor Entry and Breakup (2015) (5)
Theoretical study of the6Σ+,6Π, and4Σ+ van der Waals states of NO (1990) (5)
Using Hydrogen and Chlorine on Si(111) to Store Data (2001) (4)
TaFnand TaClnAtomization Energies forn= 1-5 (2000) (4)
Thermophysics Issues Relevant to High-Speed Earth Entry of Large Asteroids (2016) (4)
Thermodynamic and transport properties of meteor melt constituents from ab initio simulations: MgSiO 3, SiO 2, and MgO (2019) (4)
What is the structure of FeC5H6 (1995) (4)
Thermodynamics of high‐temperature aluminum, zirconium, and yttrium hydroxide and oxyhydroxide vapor species (2020) (4)
Loss of a C2Hn fragment from pyrene and circumcoronene (2014) (4)
On the calculation of the vibrational frequencies of C6H4 (2013) (4)
Heats of Formation and Bond Energies in Group III Compounds (1999) (4)
Phenolic Polymer Solvation in Water and Ethylene Glycol, I: Molecular Dynamics Simulations. (2017) (3)
Proton Abstraction from DME n···X+ by OH-, O2-, and XO2-, for X = Li, Na, and K: Implications for Li-O2 Batteries. (2019) (3)
Is the c State of CH2 Linear or Bent (1997) (3)
The electronic spectra of CaN+2 and Ca(N2)+2 (1999) (3)
The low-lying electronic states of Mg2+ (1994) (3)
Chemical Calculations on Cray Computers (1990) (3)
The growth of phenanthrene from naphthalene by C2H2 additions (2015) (3)
Ab initio study of Eu3+–L (L=H2O, H2S, NH2CH3, S(CH3)2, imidazole) complexes (2002) (3)
Conductivity at low temperatures, are the rings eclipsed or perpendicular? (2003) (3)
An ab initio study of HCuCO (1994) (3)
Li+-ligand binding energies and the effect of ligand fluorination on the binding energies. (2018) (3)
Thermochemistry of Gaseous Ytterbium and Gadolinium Hydroxides and Oxyhydroxides. (2021) (2)
Computational and Experimental Investigation of Li-doped Ionic Liquid Electrolytes : [ pyr 14 (2014) (2)
Theoretical dissociation energies for ionic molecules (1985) (2)
Current–voltage curves for molecular junctions computed using all-electron basis sets (2006) (2)
Effect of packing and tilt on the rotational barriers of an amino, nitro-substituted phenylene ethynylene trimer. (2005) (2)
The photoelectron spectroscopy of NiCl2 (1992) (2)
Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205 (1987) (2)
Considerations in Vectorizing the CI Procedure (1984) (2)
Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Nitrogen Heterocycles (PANHs) (2002) (2)
Thermal conductivity of ultra high temperature ceramics (UHTC) $ZrB_2$ and $HfB_2$ from atomistic simulations (2011) (2)
Theoretical study of the NO β system (1988) (2)
Using hydrogen and chlorine on Si(111) to store data, an improved model (2001) (2)
Lattice thermal conductivity of ultra high temperature ceramics ZrB 2 and HfB 2 from atomistic simulations (2011) (2)
Current–voltage curves for molecular junctions: Metal basis set vs. cluster size (2005) (2)
The coverage-dependent effect on the barrier for oxygen penetration into a metal lattice (1985) (2)
The effect of impurities on the binding energy and structure of small Al and Be clusters (1989) (2)
Improved CI formula evaluation: Elimination of the phase determination at the determinant level for arbitrarily coupled CSFs (1981) (2)
Molecular Structure Calculations on the Cray-XMP and Cyber 205 Supercomputers at NASA AMES (1986) (2)
Phenolic Polymer Solvation in Water and Ethylene Glycol, II: Ab Initio Computations. (2017) (2)
The infrared spectra of C96H25 compared with that of C96H24 (2014) (2)
Rotational barriers of a nitrophenylene ethynylene trimer (2005) (2)
Erosion of refractory carbides in high‐temperature hydrogen from ab initio computations (2021) (2)
The convergence of the coupled cluster approach for MgO (2018) (2)
Theoretical approaches to metal chemistry (1987) (2)
ON THE PHOTOELECTRON SPECTRUM OF LI4 (1996) (2)
Transition Metals: Applications (2002) (1)
Models of the Unidentified Infrared Emission Features (2004) (1)
QCISD(T) and B3LYP can correctly describe the EA of B, Al, and Ga (1998) (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)
The gas-phase catalytic formation of H2 by cations (2008) (1)
ISO Spectroscopy of PAH Features (2002) (1)
Ab initio investigation of the structural stability and optical properties of low-density amorphous carbon doped with N, B, and Fe (2012) (1)
On the bonding in Be2(2 (1989) (1)
The NASA Ames PAH IR Spectroscopic Database and the far-IR (2011) (1)
Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 (2011) (1)
Multiscale Modeling of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2: Application to Lattice Thermal Conductivity (2012) (1)
Amide and Urea Based Solvents for Li–O2 Batteries. Part II: Evaluation of Decomposition Pathways Using Density Functional Theory (2023) (1)
The infrared spectra of polycyclic aromatic hydrocarbons with CnHm side groups (2016) (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)
Boron Heat of Formation Revisited: Relativistic Effects on the BF3 Atomization Energy. (1999) (1)
The B(H2)nH2 binding energies, for n = 0–3 (1996) (1)
Deuterated PAHs in Space (2002) (0)
Yield and Failure Behavior Investigated for Cross-linked Phenolic Resins Using Molecular Dynamics (2016) (0)
Computational and Experimental Investigation of Li-Doped Ionic Liquid Electrolytes: [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4] B (2014) (0)
Profile variations of the 3 to 12 micron PAH features (2003) (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)
VIBRATIONAL SPECTROSCOPY OF DIAMONDOIDS AND THE INTERSTELLAR INFRARED BANDS BETWEEN 3 . 35 AND 3 (2007) (0)
The Effect of the Weight Scheme on DFT Vibrational Frequencies (1999) (0)
Multiscale Modeling of UHTC: Thermal Conductivity (2012) (0)
Comparison of DFT with Traditional Methods for the Calculation of Vibrational Frequencies and Bond Energies (1997) (0)
The detection of new dust-related IR emission features. (2003) (0)
The G2(B3LYP/MP2/CC) Approach: A Modification of the G2(MP2) Approach and a Comparison with B3LYP Results (1995) (0)
Amide- and Urea-Based Solvents for Li–O2 Batteries. Part I: Experimental Evaluation (2023) (0)
IR Spectra and Bond Energies Computed Using DFT (2000) (0)
Theoretical study of the lowest 5Pi and 5Sigma(+) states of CO (1993) (0)
All Electron Calculations of IV Characteristics For Molecular Junctions (2006) (0)
Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2 (2012) (0)
A hybrid method for improving MCSCF convergence. [Multi-Configuration Self Consistent Field] (1981) (0)
FeH IN COOL STARS AND BROWN DWARFS (2007) (0)
PAH Spectra for Everyone (2007) (0)
STRUCTURE and ENERGETICS OF SIMPLE CARBENES. CH2, CHF, CHC, CHBr, CF, CCA (1976) (0)
/d-- 72-& Core-core and core-valence correlation (2003) (0)
Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance (2012) (0)
Convergence of the binding energy of oxygen on Cu(100): A cautionary tale for computational chemists using periodic bound conditions (2009) (0)
A Study of the X(sup 2) Sigma(sup +) and A(sup 2) Pi States of MgAr(sup +) and MgKr(sup +) (1995) (0)
Generating the Infrared Spectra of Large Interstellar Molecules with Density Functional Theory (1999) (0)
Molecular Dynamics Simulations of Liquid and Polymer Electrolytes for Energy Storage Devices (2018) (0)
Chemistry by Way of Density Functional Theory (1996) (0)
Theoretical Studies of the Quasi-Bound Vibrational Levels in the B State of CH3 (1995) (0)
The binding energies of Cu%28+%29-%28H2O%29n and Cu%28+%29-%28NH3%29n %28n = 1-4%29 (1991) (0)
Modeling Singlet Oxygen-Induced Degradation Pathways Including Environmental Effects of 1,2-Dimethoxyethane in Li-O2 Batteries through Density Functional Theory. (2022) (0)
Application of Density Functional Theory to Systems Containing Metal Atoms (2006) (0)
The Application of DFT to Systems Containing Metal Atoms (1996) (0)
Displacement Energies for Nanorods (1997) (0)
Molecular Spectroscopy by Ab Initio Methods (1994) (0)
Factors that affect conductance at the molecular level (2005) (0)
TiH IN SUBDWARFS (2005) (0)
The Infrared Spectra Of Very Large Polycyclic Aromatic Hydrocarbons (PAHs): The Case For Anions In The Astronomical Pah Population. (2009) (0)
The Study Of The Successive Metal-Ligand Binding Energies For Fe+, Fe-, V+ and Co+ (1994) (0)
Distortion of atomic orbitals within molecules (1974) (0)
Mechanical and Thermal Properties of Cross-Linked Phenolic Resins Using Molecular Dynamics (2013) (0)
Theoretical studies of the spectroscopy of first-row molecules (1988) (0)
Computational Chemistry Derivation of Cr, Mn, and La Hydroxide and Oxyhydroxide Thermodynamics. (2022) (0)
Model study in chemisorption: atomic hydrogen on beryllium clusters (1976) (0)
The bonding and spectroscopy of metal dimers (1995) (0)
A Theoretical Investigation of the Infrared Spectroscopic Properties of Closed-Shell Polycyclic Aromatic Hydrocarbon Cations (2000) (0)
Symmetry Breaking and the B3LYP Functional (1999) (0)
Investigation of Structure and Transport in Li-Doped Ionic Liquid Electrolytes: [pyr14][TFSI], [pyr13][FSI] and [EMIM][BF4] (2014) (0)
Interatomic Potentials for Ultra High Temperature Ceramics (UHTC): ZrB2 and HfB2 (2010) (0)
ERRATUM: “THE 5.25 AND 5.7 μm ASTRONOMICAL POLYCYCLIC AROMATIC HYDROCARBON EMISSION FEATURES” (2009, ApJ, 690, 1208) (2009) (0)
The Study of the Successive Metal-Ligand Binding Energies for Fe(sup +), Fe(sup -), V(sup +) and Co(sup +) (1995) (0)
Accurate In Bond Energies (1999) (0)
Quantum chemical and experimental thermodynamic studies of HfO(g). (2022) (0)
An Accurate D0 value for SiF (1997) (0)
PolycyclJc Aromatic Nitrogen Heterocycles (2003) (0)
The Application B3LYP to Large Systems (1996) (0)
Using Density Functional Theory (DFT) for the Calculation of Atomization Energies (1995) (0)
Meteor Entry and Breakup Based on Evolution of NASAs Entry Capsule Design Tools (2015) (0)
Mid-Infrared Spectroscopy of Polycyclic Aromatic Nitrogen Heterocycles (PANHS) and their Ions (2003) (0)
Theoretical study of the 7Sigma(u)+ state of N2 (1986) (0)
The Calculation of Accurate Metal-Ligand Bond Energies (1997) (0)
Near Infrared Spectra of Large Polycyclic Aromatic Hydrocarbons. (2003) (0)
PAH Emission Features in the 15 to 20 Micron Region: Emitting to the Beat of a Different Drummer (2005) (0)
Phenolic polymer–surface interactions from ab initio computations (2012) (0)
Theoretical Study of the Nitric Oxide epsilon and 1100 A Bands (1994) (0)
Phenolic Polymer Interactions with Water and Ethylene Glycol Solvents [STUB] (2018) (0)
The reliability of the small-core lanthanide effective core potentials (2022) (0)
Recent Advances in Laboratory Infrared Spectroscopy of Polycyclic Aromatic Hydrocarbons: PAHs in the Far Infrared (2010) (0)
On the reaction CH2O + NH3 Yields CH2NH + H2O (2000) (0)
Spitzer Observations of ISM Stripping in NGC 4330 (2007) (0)
A computational study of a phenolic based polymer with a spring-like structure (2016) (0)

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