D. Chipman

发表

Advances in methods and algorithms in a modern quantum chemistry program package.

Shawn T. Brown, Andrew C. Simmonett, R. D. Adamson, 2006, Physical chemistry chemical physics : PCCP.

New formulation and implementation for volume polarization in dielectric continuum theory.

D. Chipman, Daniel M Chipman, 2006, The Journal of chemical physics.

Simulation of volume polarization in reaction field theory

D. Chipman, 1999 .

Reaction field treatment of charge penetration

D. Chipman, 2000 .

Computation of p K a from Dielectric Continuum Theory

D. Chipman, 2002 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Electron affinity of hydroxyl radical

D. Chipman, 1986 .

Energy correction to simulation of volume polarization in reaction field theory

D. Chipman, 2002 .

Localization in exchange perturbation theory

D. Chipman, 1977 .

The Numerical Computation of Two Transcendental Functions Related to the Exponential Integral

D. Chipman, 1972 .

Lithium atom spin density from the Hiller-Sucher-Feinberg identity

V. Rassolov, D. Chipman, 1994 .

Calculation of partial widths for autoionization of the 1P (3s3p) resonance state of helium

D. Chipman, J. Bentley, 1990 .

Hydrogen atom in water from ambient to high temperatures.

D. Chipman, A. Pomogaeva, 2013, The journal of physical chemistry. B.

New implicit solvation models for dispersion and exchange energies.

D. Chipman, A. Pomogaeva, 2013, The journal of physical chemistry. A.

Modeling short-range contributions to hydration energies with minimal parameterization

D. Chipman, A. Pomogaeva, D. Thompson, 2011 .

Theoretical dipole moment derivatives and force constants for HCN

D. Chipman, C. North, Bowen Liu, 1978 .

Effect of molecular geometry on the electron affinity of water

D. Chipman, 1978 .

Water from ambient to supercritical conditions with the AMOEBA model.

D. Chipman, 2013, The journal of physical chemistry. B.

Composite method for implicit representation of solvent in dimethyl sulfoxide and acetonitrile.

D. Chipman, A. Pomogaeva, 2015, The journal of physical chemistry. A.

The single-electron shift as a basis of organic reactivity.

D. Chipman, A. Pross, 1987, Free radical biology & medicine.

Torsional effects on the one-bond 13C-13C spin coupling constant in ethylene glycol: Insights into the behavior of 1JCC in carbohydrates†

D. Chipman, C. Podlasek, I. Carmichael, 1993 .

Theoretical study of hyperfine coupling constants in ethyl radical

D. Chipman, 1991 .

Ab initio calculation of spin densities in hydrocarbon radicals

D. Chipman, 1979 .

Electron impact on N2/CH4 mixtures in He droplets—probing chemistry in Titan's atmosphere

James T. Yurkovich, P. Scheier, N. Mason, 2012 .

Solitons in polyacetylene: Magnetic hyperfine constants from ab initio calculations

D. Chipman, B. Kirtman, Muhammad Hasan, 1991 .

Structures and fundamental vibrations of p-benzoquinone and p-benzosemiquinone radical anion from ab initio calculations

D. Chipman, Michael F. Prebenda, 1986 .

Theoretical study of the properties of methyl radical

D. Chipman, 1983 .

Accurate width and position of lowest 1S resonance in H− calculated from real‐valued stabilization graphs

D. Chipman, J. Bentley, 1987 .

Probing silver nanoparticles during catalytic H2 evolution.

D. Chipman, D. Meisel, Laura C. Cass, 2008, Journal of the American Chemical Society.

Theoretical identification of a radical produced by radiolysis of uracil

D. Chipman, 1981 .

1 THE NOx SYSTEM IN HOMOGENEOUS AND HETEROGENEOUS NUCLEAR WASTE DE-FG 07-99 ER 14938

D. Chipman, D. Meisel, I. Carmichael, 2005 .

Para phenylenediamine radical cation structure studied by resonance Raman and molecular orbital methodsa)

Q. Sun, D. Chipman, G. Tripathi, 1992 .

Effects of bridging hydrogens on metal-metal bonds. 1. Geometrical comparison of Fe3(.mu.-H)3(CO)9(.mu.3-CMe), Co3(CO)9(.mu.3-CMe), and model compounds

T. Fehlner, D. Chipman, K. Haller, 1982 .

Resonance Raman and molecular orbital studies of the effects of deuteration on the vibrational structure of the p-benzosemiquinone radical anion

R. H. Schuler, D. Chipman, G. Tripathi, 1983 .

Failure of molecular dynamics to provide appropriate structures for quantum mechanical description of the aqueous chloride ion charge-transfer-to-solvent ultraviolet spectrum.

D. Chipman, Timothy W. Marin, D. Bartels, 2021, Physical chemistry chemical physics : PCCP.

Vacuum ultraviolet spectroscopy of the lowest-lying electronic state in subcritical and supercritical water

D. Chipman, Timothy W. Marin, D. Bartels, 2016, Nature Communications.

Cavity size in reaction field theory

Chang-Guo Zhan, Daniel M. Chipman, C. Zhan, 1998 .

Endo hydrogens on Main Group-transition metal clusters. Theoretical analysis of the interconversion of FeHFe and EHFe interactions and deprotonation of Fe3(CO)9EHx (E = B, x = 5; E = C, x = 4)

T. Fehlner, D. Chipman, Mary M. Lynam, 1987 .

Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.

Timothy S Zwier, Michel Dupuis, B. D. Kay, 2005, Chemical reviews.

Resonance Raman spectra and structure of phenylthiyl radical

R. H. Schuler, Q. Sun, D. Chipman, 1992 .

Carbon-13 hyperfine constants of methyleneamidogen, hydroxymethyleneamidogen and aminooxomethyl radicals

R. W. Fessenden, D. Chipman, H. J. D. McManus, 1988 .

Ab initio studies of structure and hyperfine coupling in cyclohexadienyl and hydroxycyclohexadienyl radicals

D. Chipman, 1992 .

Gaussian basis sets for calculation of spin densities in first-row atoms

D. Chipman, 1989 .

Magnetic Hyperfine Coupling Constants in Free Radicals

D. Chipman, 1995 .

Ab initio Studies of Structure and Hyperfine Coupling in Cyclohexadienyl and Hydroxycyclohexadienyl Radicals.

D. Chipman, 1992 .

The spin polarization model for hyperfine coupling constants

D. Chipman, 1992 .

Carbon-13 hyperfine constants of allyl radical

R. W. Fessenden, D. Chipman, H. J. D. McManus, 1988 .

Structure and fundamental vibrations of phenoxyl radical

P. Pulay, Ruifeng Liu, D. Chipman, 1994 .

Benchmarking density functionals and Gaussian basis sets for calculation of core-electron binding energies in amino acids

D. Chipman, Iogann Tolbatov, I. Tolbatov, 2017, Theoretical Chemistry Accounts.

Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine

D. Chipman, Iogann Tolbatov, I. Tolbatov, 2014, Theoretical Chemistry Accounts.

Performance of density functionals for computation of core electron binding energies in first-row hydrides and glycine

D. Chipman, Iogann Tolbatov, I. Tolbatov, 2014, Theoretical Chemistry Accounts.

Theoretical study on the electron affinity of the water dimer

D. Chipman, 1979 .

Dissociative electron attachment to the hydrogen-bound OH in water dimer through the lowest anionic Feshbach resonance.

D. Chipman, 2007, The Journal of chemical physics.

Calculation of spin densities in diatomic first‐row hydrides

D. Chipman, 1989 .

Stretching of hydrogen-bonded OH in the lowest singlet excited electronic state of water dimer.

D. Chipman, 2006, The Journal of chemical physics.

Excited electronic states of small water clusters.

D. Chipman, 2005, The Journal of chemical physics.

Dissociation of Ozonide in Water

D. Chipman, J. Bentley, Jesse Y. Collins, 2000 .

Monocarbon cationic cluster yields from N2/CH4 mixtures embedded in He nanodroplets and their calculated binding energies.

James T. Yurkovich, S. Denifl, P. Scheier, 2014, The Journal of chemical physics.

Calculation of sum rule properties for H2O

D. Chipman, B. Kirtman, W. E. Palke, 1977 .

Boundary element methods for dielectric cavity construction and integration

Feiwu Chen, Daniel M. Chipman, D. Chipman, 2003 .

VOLUME POLARIZATION IN REACTION FIELD THEORY

John Bentley, Chang-Guo Zhan, Daniel M. Chipman, 1998 .

Charge penetration in dielectric models of solvation

Daniel M. Chipman, D. Chipman, 1997 .

Spin density in first-row atoms from the Hiller-Sucher-Feinberg identity

V. Rassolov, D. Chipman, 1995 .

New operators for electronic density calculation. II. Application to hydrogen, first-row atoms, and first-row diatomic hydrides

V. Rassolov, D. Chipman, 1996 .

Insights into the ultraviolet spectrum of liquid water from model calculations.

D. Chipman, P. Cabral do Couto, 2010, The Journal of chemical physics.

Hemibonding between Water Cation and Water.

D. Chipman, 2016, The journal of physical chemistry. A.

Chemical approaches to understanding enzyme catalysis : biomimetic chemistry and transition-state analogs : proceedings of the 26th OHOLO Conference, Zichron Yaacov, Israel, 22-25 March 1981

Y. Ashani, D. Chipman, B. Green, 1982 .

Field-Extremum Model for Short-Range Contributions to Hydration Free Energy.

D. Chipman, A. Pomogaeva, 2011, Journal of chemical theory and computation.

Cation electric field is related to hydration energy.

D. Chipman, Feiwu Chen, 2003, The Journal of chemical physics.

Comparison of through-space and through-bond interactions in four-membered ring systems

D. Chipman, J. Worman, D. Pasto, 1982 .

Perturbation theories for the calculation of molecular interaction energies. I. General formalism

J. Hirschfelder, D. Chipman, J. Bowman, 1973 .

Insights into the ultraviolet spectrum of liquid water from model calculations: the different roles of donor and acceptor hydrogen bonds in water pentamers.

D. Chipman, P. Cabral do Couto, 2012, The Journal of chemical physics.

On symmetry in the polarization expansion for intermolecular forces

J. Hirschfelder, D. Chipman, 1980 .

Perturbation theories for the calculation of molecular interaction energies. II. Application to H2

J. Hirschfelder, D. Chipman, 1973 .

New operators for calculation of indirect nuclear spin–spin coupling constants

V. Rassolov, D. Chipman, 1997 .

New operators for electronic density calculation. I. Derivations and formal analysis

V. Rassolov, D. Chipman, 1996 .

Spin density in first‐row diatomic hydrides from the Hiller–Sucher–Feinberg identity

V. Rassolov, D. Chipman, 1995 .

Solution of the linearized Poisson-Boltzmann equation.

D. Chipman, Daniel M Chipman, 2004, The Journal of chemical physics.

The solvation reaction field for a hydrogen atom in a dielectric continuum

D. Chipman, 1996 .

Hydration Energy from a Composite Method for Implicit Representation of Solvent.

D. Chipman, A. Pomogaeva, 2014, Journal of chemical theory and computation.

Methods for the calculation of photoionization cross sections using the extended Koopmans' theorem

D. Chipman, 2009 .

Assignment of states in the valence photoelectron spectrum of H2S

D. Chipman, 1978 .

Furanose ring conformation: the application of ab initio molecular orbital calculations to the structure and dynamics of erythrofuranose and threofuranose rings

D. Chipman, A. Serianni, 1987 .

Partial widths of resonances by analytic continuation from real eigenvalues

D. Chipman, J. Bentley, 1990 .

Reaction field effects on nitrogen shielding

Chang-Guo Zhan, Daniel M. Chipman, C. Zhan, 1999 .

Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. I. Theory.

D. Chipman, 2009, The Journal of chemical physics.

Hydrogen-Bonding Effects on Free-Radical Properties

D. Chipman, 2000 .

Implementation of solvent reaction fields for electronic structure

Michel Dupuis, Daniel M. Chipman, M. Dupuis, 2002 .

Comparison of solvent reaction field representations

Daniel M. Chipman, D. Chipman, 2002 .

Comment on symmetry-adapted perturbation theories

D. Chipman, 1976 .

Accurate “doubly-occupied orbital sea” approximation for the many-electron valence bond wavefunction

D. Chipman, B. Kirtman, 1974 .

The Valence Bond Orbital Model as an Interpretive Framework for Understanding Electronic Structure

D. Chipman, B. Kirtman, W. E. Palke, 1980 .

The perfect‐pairing valence bond model for the water molecule

D. Chipman, B. Kirtman, W. E. Palke, 1976 .

Are bonds bent. To what extent do bond orbitals follow nuclear motions

D. Chipman, B. Kirtman, W. E. Palke, 1980 .

Theoretical study of the reactions of ethene with diimide species

D. Chipman, D. Pasto, 1979 .

On optimizing the treatment of exchange perturbations

J. Hirschfelder, D. Chipman, 1972 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Absorption spectrum of OH radical in water.

D. Chipman, 2008, The journal of physical chemistry. A.

Spin densities of first-row atoms calculated from polarization wave functions with accurate numerical methods.

Chipman, D. Chipman, 1989, Physical review. A, General physics.

Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. II. Implementation and applications.

D. Chipman, 2009, The Journal of chemical physics.

BEHAVIOR OF ELECTRONIC WAVE FUNCTIONS NEAR CUSPS

V. Rassolov, D. Chipman, 1996 .

Molecular orbital studies of hyperfine coupling constants in the H2CN and H(HO)CN radicals

D. Chipman, D. Feller, I. Carmichael, 1991 .