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Issues
1 November 2001
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
ARTICLES
Theoretical Methods and Algorithms
Connections between coupled cluster and generalized valence bond theories
J. Chem. Phys. 115, 7814–7821 (2001)
https://doi.org/10.1063/1.1406536
Operator formulation of centroid dynamics for Bose–Einstein and Fermi–Dirac statistics
J. Chem. Phys. 115, 7822–7831 (2001)
https://doi.org/10.1063/1.1407291
Applications of higher order composite factorization schemes in imaginary time path integral simulations
J. Chem. Phys. 115, 7832–7842 (2001)
https://doi.org/10.1063/1.1410117
A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method
J. Chem. Phys. 115, 7843–7851 (2001)
https://doi.org/10.1063/1.1400138
Biorthogonal approach for explicitly correlated calculations using the transcorrelated Hamiltonian
J. Chem. Phys. 115, 7865–7871 (2001)
https://doi.org/10.1063/1.1408299
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
A direct dynamics study of the elimination from 2,5-dihydrofuran
J. Chem. Phys. 115, 7872–7880 (2001)
https://doi.org/10.1063/1.1409359
Wave packet calculations for Reaction and dissociation mechanisms
J. Chem. Phys. 115, 7897–7906 (2001)
https://doi.org/10.1063/1.1409357
Spatial discrimination of Rydberg tagged molecular photofragments in an inhomogeneous electric field
J. Chem. Phys. 115, 7924–7934 (2001)
https://doi.org/10.1063/1.1408286
Electronic structure of chromium oxides, and from photoelectron spectroscopy and density functional theory calculations
J. Chem. Phys. 115, 7935–7944 (2001)
https://doi.org/10.1063/1.1405438
Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study
J. Chem. Phys. 115, 7945–7952 (2001)
https://doi.org/10.1063/1.1407278
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Reaction rates for proton transfer over small barriers and connection to transition state theory
J. Chem. Phys. 115, 7985–7992 (2001)
https://doi.org/10.1063/1.1407292
Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD)
J. Chem. Phys. 115, 7993–8005 (2001)
https://doi.org/10.1063/1.1407293
An ansatz-based variational path integral centroid approach to vibrational energy relaxation in simple liquids
J. Chem. Phys. 115, 8014–8023 (2001)
https://doi.org/10.1063/1.1408617
Path integral centroid molecular-dynamics evaluation of vibrational energy relaxation in condensed phase
J. Chem. Phys. 115, 8024–8031 (2001)
https://doi.org/10.1063/1.1408618
Pressure-dependent studies on hydration of the C–H group in formic acid
Hai-Chou Chang; Jyh-Chiang Jiang; Ming-Chi Chao; Ming-Shan Lin; Sheng Hsien Lin; Hsin-Yen Chen; Hung-Chung Hsueh
J. Chem. Phys. 115, 8032–8037 (2001)
https://doi.org/10.1063/1.1409363
Pairs of pseudopure states for 4- and 5-qubit nuclear magnetic resonance systems
J. Chem. Phys. 115, 8044–8048 (2001)
https://doi.org/10.1063/1.1407279
Band structures and thermoelectric properties of the clathrates and
J. Chem. Phys. 115, 8060–8073 (2001)
https://doi.org/10.1063/1.1397324
Surfaces, Interfaces, and Materials
Formulation of thermodynamics for the glassy state: Configurational energy as a modest source of energy
J. Chem. Phys. 115, 8083–8088 (2001)
https://doi.org/10.1063/1.1399036
Monte Carlo simulations of peptide adsorption on solid surfaces (Monte Carlo simulations of peptide adsorption)
J. Chem. Phys. 115, 8089–8100 (2001)
https://doi.org/10.1063/1.1409403
Breaking the NO bond on Rh, Pd, and alloy (100) surfaces: A quantum chemical comparison of reaction paths
J. Chem. Phys. 115, 8101–8111 (2001)
https://doi.org/10.1063/1.1379578
The interactions between ionic surfactants and phosphatidylcholine vesicles: Conductometry
J. Chem. Phys. 115, 8125–8132 (2001)
https://doi.org/10.1063/1.1407004
Collision of hydrogen atom with single-walled carbon nanotube: Adsorption, insertion, and healing
J. Chem. Phys. 115, 8152–8156 (2001)
https://doi.org/10.1063/1.1409541
Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
Vladimir A. Nasluzov; Vladimir V. Rivanenkov; Alexey B. Gordienko; Konstantin M. Neyman; Uwe Birkenheuer; Notker Rösch
J. Chem. Phys. 115, 8157–8171 (2001)
https://doi.org/10.1063/1.1407001
The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100)
J. Chem. Phys. 115, 8172–8177 (2001)
https://doi.org/10.1063/1.1407824
Localized oscillations and Fraunhofer diffraction in crystalline phases of a monolayer
J. Chem. Phys. 115, 8178–8184 (2001)
https://doi.org/10.1063/1.1409401
Nonlinear optical response of molecule in inhomogeneous solvation environment: A response theory formalism
J. Chem. Phys. 115, 8185–8192 (2001)
https://doi.org/10.1063/1.1400127
CO/Rh(111): Vibrational frequency shifts and lateral interactions in adsorbate layers
J. Chem. Phys. 115, 8209–8216 (2001)
https://doi.org/10.1063/1.1355767
Polymers, Biopolymers, and Complex Systems
Morphology of symmetric block copolymer in a cylindrical pore
J. Chem. Phys. 115, 8226–8230 (2001)
https://doi.org/10.1063/1.1403437
Calculation of the chemical potential of chain molecules using the staged particle deletion scheme
J. Chem. Phys. 115, 8231–8237 (2001)
https://doi.org/10.1063/1.1405849
LETTERS TO THE EDITOR
Notes
Electronic structure and spectroscopy of copper dichloride
J. Chem. Phys. 115, 8251–8252 (2001)
https://doi.org/10.1063/1.1407843
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.