Uri Dinur

2001

Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds

Ewig, C. S., Berry, R., Dinur, U., Hill, J. R., Hwang, M. J., Li, H., Liang, C., Maple, J., Peng, Z., Stockfisch, T. P., Thacher, T. S., Yan, L., Ni, X. & Hagler, A. T., 30 Nov 2001, In: Journal of Computational Chemistry. 22, 15, p. 1782-1800 19 p.

Research output: Contribution to journal › Article › peer-review

78 Scopus citations

1995

Geometry‐dependent atomic charges: Methodology and application to alkanes, aldehydes, ketones, and amides

Dinur, U. & Hagler, A. T., 1 Jan 1995, In: Journal of Computational Chemistry. 16, 2, p. 154-170 17 p.

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

1994

Analytical representations of atomic partial charges and charge fluxes in dissociating systems

Dinur, U., 20 Apr 1994, In: Journal of Molecular Structure: THEOCHEM. 307, C, p. 73-80 8 p.

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

A relationship between the molecular polarizability, molecular dipole moment and atomic electronegativities in AB and AB_n molecules

Dinur, U., 14 Jan 1994, In: Journal of Molecular Structure: THEOCHEM. 303, C, p. 227-237 11 p.

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

Maple, J. R., Hwang, M. J., Stockfisch, T. P., Dinur, U., Waldman, M., Ewig, C. S. & Hagler, A. T., 1 Jan 1994, In: Journal of Computational Chemistry. 15, 2, p. 162-182 21 p.

Research output: Contribution to journal › Article › peer-review

610 Scopus citations

On the functional representation of bond energy functions

Dinur, U. & Hagler, A. T., 1 Jan 1994, In: Journal of Computational Chemistry. 15, 9, p. 919-924 6 p.

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

1993

Molecular polarizabilities from electronegativity equalization models

Dinur, U., 1 Jan 1993, In: Journal of Physical Chemistry. 97, 30, p. 7894-7898 5 p.

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

1992

Bond contraction and spectral blue-shift in hydrogen-bonded dimers. An atom-based molecular mechanics analysis

Dinur, U., 8 May 1992, In: Chemical Physics Letters. 192, 4, p. 399-406 8 p.

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

The role of nonbond and charge flux in hydrogen bond interactions. The effect on structural changes and spectral shifts in water dimer

Dinur, U. & Hagler, A. T., 1 Jan 1992, In: Journal of Chemical Physics. 97, 12, p. 9161-9172 12 p.

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

1991

Atomic multipoles and perpendicular electrostatic forces in diatomic and planar molecules

Dinur, U., 1 Jan 1991, In: Journal of Computational Chemistry. 12, 4, p. 469-486 18 p.

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Charge flux and electrostatic forces in planar molecules

Dinur, U., 1 Jan 1991, In: Journal of Physical Chemistry. 95, 16, p. 6201-6211 11 p.

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Force related atomic multipoles in planar molecules. Derivation of atomic quadrupole and octupole moments

Dinur, U., 1 Jan 1991, In: Journal of Computational Chemistry. 12, 1, p. 91-105 15 p.

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

1990

A novel decomposition of torsional potentials into pairwise interactions: A study of energy second derivatives

Dinur, U. & Hagler, A. T., 1 Jan 1990, In: Journal of Computational Chemistry. 11, 10, p. 1234-1246 13 p.

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

"Flexible" water molecules in external electrostatic potentials

Dinur, U., 1 Jan 1990, In: Journal of Physical Chemistry. 94, 15, p. 5669-5671 3 p.

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

On the interpretation of infrared intensities in planar molecular systems

Dinur, U., 16 Feb 1990, In: Chemical Physics Letters. 166, 2, p. 211-216 6 p.

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

1989

Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I. Theory

Dinur, U. & Hagler, A. T., 1 Jan 1989, In: Journal of Chemical Physics. 91, 5, p. 2949-2958 10 p.

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. II. Applications to model systems

Dinur, U. & Hagler, A. T., 1 Jan 1989, In: Journal of Chemical Physics. 91, 5, p. 2959-2970 12 p.

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Direct Evaluation of Nonbonding Interactions from ab Initio Calculations

Dinur, U. & Hagler, A. T., 1 Jan 1989, In: Journal of the American Chemical Society. 111, 14, p. 5149-5151 3 p.

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

1988

Derivation of Force Fields for Molecular Mechanics and Dynamics from ab initio Energy Surfaces

Maple, J. R., Dinur, U. & Hagler, A. T., 1988, In: Proceedings of the National Academy of Sciences of the United States of America. 85, 15, p. 5350-5354

Research output: Contribution to journal › Article › peer-review

1985

Theoretical Study of the Ground and Excited Singlet States of Styrene

Hemley, R. J., Dinur, U., Vaida, V. & Karplus, M., 1 Jan 1985, In: Journal of the American Chemical Society. 107, 4, p. 836-844 9 p.

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

1984

Striking dependence of the rate of electronic radiationless transitions on the size of the molecular system

Scharf, B. & Dinur, U., 2 Mar 1984, In: Chemical Physics Letters. 105, 1, p. 78-82 5 p.

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

1983

Enhancement by polar solute of interaction-induced IR absorption in liquid CS₂

Weiss, S. & Dinur, U., 5 Aug 1983, In: Chemical Physics Letters. 99, 3, p. 197-200 4 p.

Research output: Contribution to journal › Article › peer-review

Equilibrium geometry and dynamics of the valence excited states of 1,3-butadiene

Dinur, U., Hemley, R. J. & Karplus, M., 1 Jan 1983, In: Journal of Physical Chemistry. 87, 6, p. 924-932 9 p.

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Radiationless transitions in linear polyenes

Dinur, U. & Scharf, B., 1 Jan 1983, In: Journal of Chemical Physics. 79, 6, p. 2600-2608 9 p.

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

1982

Correlation effects in the excited states of polydiacetylene models

Dinur, U. & Karplus, M., 30 Apr 1982, In: Chemical Physics Letters. 88, 2, p. 171-176 6 p.

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

RMS dipole moments of the valence excited states of linear polyenes

Dinur, U., 3 Dec 1982, In: Chemical Physics Letters. 93, 3, p. 253-259 7 p.

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

1981

ANALYSIS OF PRIMARY PHOTOCHEMICAL PROCESSES IN BACTERIORHODOPSIN

Dinur, U., Honig, B. & Ottolenghi, M., 1 Jan 1981, In: Photochemistry and Photobiology. 33, 4, p. 523-527 5 p.

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

1980

A consistent semiempirical theory for the calculation of ground and excited state properties

Dinur, U. & Honig, B., 1 Jan 1980, In: Journal of Chemical Physics. 72, 3, p. 1817-1829 13 p.

Research output: Contribution to journal › Article › peer-review

On the nature of excited electronic states in cyanine dyes: implications for visual pigment spectra

Dinur, U., Honig, B. & Schulten, K., 15 Jun 1980, In: Chemical Physics Letters. 72, 3, p. 493-497 5 p.

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Resonance Raman studies of the primary photochemical event in visual pigments

Aton, B., Doukas, A. G., Narva, D., Callender, R. H., Dinur, U. & Honig, B., 1 Jan 1980, In: Biophysical Journal. 29, 1, p. 79-94 16 p.

Research output: Contribution to journal › Article › peer-review

Open Access

18 Scopus citations

The Isomer Dependence of Oscillator Strengths in Retinal and Related Molecules. Spectroscopic Assignments

Honig, B., Dinur, U., Birge, R. R. & Ebrey, T. G., 1 Jan 1980, In: Journal of the American Chemical Society. 102, 2, p. 488-494 7 p.

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

The spectra of carbonium ions, cyanine dyes, and protonated Schiff base polyenes

Schulten, K., Dinur, U. & Honig, B., 1 Jan 1980, In: Journal of Chemical Physics. 73, 8, p. 3927-3935 9 p.

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

1979

Natural orbitals of s-cis-butadiene and their relation to photochemical cyclization

Dinur, U. & Honig, B., 15 Jul 1979, In: Chemical Physics Letters. 64, 3, p. 588-592 5 p.

Research output: Contribution to journal › Article › peer-review

Photoisomerization, energy storage, and charge separation: A model for light energy transduction in visual pigments and bacteriorhodopsin

Honig, B., Ebrey, T., Callender, R. H., Dinur, U. & Ottolenghi, M., 1 Dec 1979, In: Proceedings of the National Academy of Sciences of the United States of America. 76, 6, p. 2503-2507 5 p.

Research output: Contribution to journal › Article › peer-review

Open Access

36 Scopus citations

1976

Two virial theorems for coulombic potentials

Dinur, U., 15 Oct 1976, In: Chemical Physics Letters. 43, 2, p. 309-314 6 p.

Research output: Contribution to journal › Article › peer-review

Visual-Pigment Spectra: Implications of the Protonation of the Retinal Schiff Base

Honig, B., Greenberg, A. D., Dinur, U. & Ebrey, T. G., 1 Oct 1976, In: Biochemistry. 15, 21, p. 4593-4599 7 p.

Research output: Contribution to journal › Article › peer-review

44 Scopus citations

1975

Analysis of electronically nonadiabatic chemical reactions: An information theoretic approach

Dinur, U., Kosloff, R., Levine, R. D. & Berry, M. J., 15 Jul 1975, In: Chemical Physics Letters. 34, 2, p. 199-205 7 p.

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Does the H + ICl reaction form electronically excited I(²P_{1 2}) atoms?

Dinur, U. & Levine, R. D., 15 Mar 1975, In: Chemical Physics Letters. 31, 3, p. 410-415 6 p.

Research output: Contribution to journal › Article › peer-review

On the entropy of a continuous distribution

Dinur, U. & Levine, R. D., 1 Jan 1975, In: Chemical Physics. 9, 1-2, p. 17-27 11 p.

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Uri Dinur

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