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Issues
8 May 2003
ISSN 0021-9606
EISSN 1089-7690
In this Issue
ARTICLES
Theoretical Methods and Algorithms
Local correlation in the virtual space in multireference singles and doubles configuration interaction
J. Chem. Phys. 118, 8127–8139 (2003)
https://doi.org/10.1063/1.1565314
Testing the kinetic energy functional: Kinetic energy density as a density functional
J. Chem. Phys. 118, 8140–8148 (2003)
https://doi.org/10.1063/1.1565316
Basis set dependent SCα exchange-only and exchange-correlation calculations
J. Chem. Phys. 118, 8161–8167 (2003)
https://doi.org/10.1063/1.1564813
Different operations on a single circuit: Field computation on an excitable chemical system
J. Chem. Phys. 118, 8185–8190 (2003)
https://doi.org/10.1063/1.1565103
Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects
J. Chem. Phys. 118, 8197–8206 (2003)
https://doi.org/10.1063/1.1563618
Hybrid functionals based on a screened Coulomb potential
In Special Collection:
JCP 90 for 90 Anniversary Collection
J. Chem. Phys. 118, 8207–8215 (2003)
https://doi.org/10.1063/1.1564060
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene
J. Chem. Phys. 118, 8216–8222 (2003)
https://doi.org/10.1063/1.1565999
Collision induced rotational energy transfer probed by time-resolved coherent anti-Stokes Raman scattering
J. Chem. Phys. 118, 8223–8233 (2003)
https://doi.org/10.1063/1.1566437
Joint analysis of the attractive and repulsive regions of the state potential: A new empirical potential energy curve
J. Chem. Phys. 118, 8242–8247 (2003)
https://doi.org/10.1063/1.1565107
Photodissociation dynamics of the state of State distributions and alignment effects of the NO photofragment
J. Chem. Phys. 118, 8248–8255 (2003)
https://doi.org/10.1063/1.1565311
Periodic orbits and bifurcation diagrams of acetylene/vinylidene revisited
J. Chem. Phys. 118, 8275–8280 (2003)
https://doi.org/10.1063/1.1565991
Structure of the protected dipeptide Ac-Val-Phe-OMe in the gas phase: Towards a β-sheet model system
J. Chem. Phys. 118, 8296–8300 (2003)
https://doi.org/10.1063/1.1565110
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
High-pressure photochemistry of furane crystal
J. Chem. Phys. 118, 8321–8325 (2003)
https://doi.org/10.1063/1.1565997
Weighted-density-functional approach to the structure of nonuniform fluids
J. Chem. Phys. 118, 8326–8330 (2003)
https://doi.org/10.1063/1.1565326
High-pressure structure and equation of state study of nitrosonium nitrate from synchrotron x-ray diffraction
J. Chem. Phys. 118, 8350–8356 (2003)
https://doi.org/10.1063/1.1566939
Determination of liquid–solid transition using histogram reweighting method and expanded ensemble simulations
J. Chem. Phys. 118, 8390–8395 (2003)
https://doi.org/10.1063/1.1565329
Surfaces, Interfaces, and Materials
Dipole orientation effects on nonlinear optical properties of organic molecular aggregates
J. Chem. Phys. 118, 8420–8427 (2003)
https://doi.org/10.1063/1.1565320
Polymers, Biopolymers, and Complex Systems
Inverse mapping of block copolymer morphologies
J. Chem. Phys. 118, 8456–8459 (2003)
https://doi.org/10.1063/1.1565328
Probing the sulfur polymerization transition in situ with Raman spectroscopy
J. Chem. Phys. 118, 8460–8467 (2003)
https://doi.org/10.1063/1.1566938
Effect of chain topology of block copolymer on micellization: Ring versus linear block copolymer
J. Chem. Phys. 118, 8468–8475 (2003)
https://doi.org/10.1063/1.1566436
Formation of enrichment layers in thin polymer films: The influence of single chain dynamics
J. Chem. Phys. 118, 8476–8488 (2003)
https://doi.org/10.1063/1.1565105
Surface excess in dilute polymer solutions and the adsorption transition versus wetting phenomena
J. Chem. Phys. 118, 8489–8499 (2003)
https://doi.org/10.1063/1.1559674
Statistical mechanical refinement of protein structure prediction schemes. II. Mayer cluster expansion approach
J. Chem. Phys. 118, 8500–8512 (2003)
https://doi.org/10.1063/1.1565106
Effect of the intermediate state on the loop-to-coil transition of a telechelic chain
J. Chem. Phys. 118, 8513–8520 (2003)
https://doi.org/10.1063/1.1562771
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.