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79. ACTENG: Activation Energy Calculation
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80. LSKIN1: Least-Squares Treatment of First-Order Rate Data
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162. DATAR: Rate Parameters from Differential Scanning Calorimetric Thermograms
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168. PARACT: Rate Constant Calculations from Differential Scanning Calorimetric Thermograms by the Bernoulli Equation
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179. ACTEN: Arrhenius Activation Energies and Frequency Factors
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195. Subroutine FIRST and SECOND for Rate Constant Evaluation
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234. RRKM: General Program for Unimolecular Rate Constants
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244. TGAP: Estimation of Gas-Phase Thermokinetic Parameters
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282. KUNI: Calculation of Unimolecular Rate Constants by Optional Use of the Kassel, Slater or RRKM Integrals
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291. MINI-RRKM: Minicomputer-Adapted Version of QCPE 234
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293. MSIM4: Stochastic Mechanism Simulator
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343. NIKE: Numerical Integration of Kinetic Equations
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416. SOGEQ: A General Computer Program for the Calculation of Chemical Equilibria Including Activities in Multicomponent Condensed Phases
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433. Delta H Versus K-1
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460. FALLOFF: Calculation of Fall-Off Curves for Unimolecular and Termolecula Reactions
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522. GEAR ITERATOR: Fitting Experimental Data with Gear Algorithm Integration of Chemical Kinetics Equations
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530. FALLOFF: Calculation of Fall-Off Curves for Unimolecular and Termolecular Reactions through Solution of the Master Equation (IBM Version)
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557. TSTPST: Statistical Theory Package for RRKM/QET/TST/PST Calculations
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563. CLAMPS: Classical Many-Particle Simulator
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570. ENERO: Algorithm to Calculate Shortest Distances between Rods Modelling Linear Molecules
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595. MDSP1B: A Molecular Dynamics Algorithm of Order N
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601. POLYRATE: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics (Version 2.5)
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605. OPKINE: Non-Linear Analysis of Kinetic Data
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94. PROXYZ: Cartesian Coordinates for Atoms in Molecules
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130. CORCAL: Molecular Atomic Coordinates from Bond Lengths and Bond Angles
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135. MBLD: Standard Geometric Models and Cartesian Coordinates of Molecules
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169. CARCOR: Calculates Cartesian Coordinates for All Atoms in a Molecule
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226. COORD/1130: Calculations of Atomic Coordinates of Molecular Systems
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250. ATCOOR: Calculation of Cartesian Coordinates
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292. ATCOOR2: A Modification of ATCOOR (QCPE 250)
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332. CART: Molecular Geometry Generator
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363. CYCORD: Program for Calculating the Coordinates of Atoms in Mono- and Polycyclic Molecules When the Dihedral Angles Are Not Known
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419. COORD: Interconversion of Cartesian and Internal Coordinates
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452. EUCLID: An Interactive System for Calculations Relating to Molecular Geometries
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471. ITCOOR: An Iterative Procedure for Computation of Atomic Cartesian Coordinates
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512. STRUCTURE: Rapid Interactive Structure Input and Geometry Optimization
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535. VIB: Normal Modes of Vibration
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553. ZMAKER: Z-Matrix Generation from Cartesian Coordinates
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590. DGEOM: Distance Geometry Program
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598. InterCon: A Program for Interconverting Molecular Coordinates
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604. MOLVIB: Calculation of Harmonic Force Fields and Vibrational Modes of Molecules
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609. ANHTRAX: Cubic Force Constants in User-Specified Non- Degenerate Internal Coordinates
|
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57. GNCTP: General Normal Coordinate Treatment
|
|
78. GF MATRIX: Secular Determinant Solution in Normal Coordinate Analysis
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176. NORCRD: Short XYZ Version
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177. NORCRD: Long XYZ Version
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178. XYZ: Geometry of Molecules
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208. COMPLY: Least-Square Refinement of a Compliant Field
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258. ISOTOPE EFFECTS V-I
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275. MODFOR: Normal Coordinate Analysis Solution by a Systematic Variation in the Wilson F-Matrix
|
|
337. BEBOVIB-IV: Isotope Effects Calculational System
|
|
339. NCRDWC: A Program to Determine Vibration Frequencies and Normal Modes of Vibration
|
|
342. General Vibrational Analysis Programs Utilizing the Wilson GF Matrix Method for a General Unsymmetrized Molecule
|
|
496. POLYMODE: Vibrational Energies for Coupled Anharmonic Oscillators
|
|
505. SURVIB: Potential Energy and Property Surface Fitting and Vibrational Analysis, Including Anharmonicity, for Polyatomic Systems
|
|
576. General Vibrational Analysis System
|
|
247. QCFF/PI: Quantum Mechanical Extension of the Consistent Force-Field Method (1982 Contribution)
|
|
318. MMI/MMPI: Calculations by the Method of Molecular Mechanics
|
|
325. MCA: A General Program for Molecular Crystals Analysis
|
|
348. BIGSTRN: Empirical Force Field Calculations
|
|
395. MM2: Molecular Mechanics II
|
|
410. BIGSTRN-2: Empirical Force-Field Calculation
|
|
423. MM2: Molecular Mechanics II (CDC Version of QCPE 395)
|
|
488. Rapid Interactive Structure Input for MM2
|
|
501. MM2: Molecular Mechanics II (VAX Version of QCPE 395)
|
|
508. POAV2: Hybridization and the Orientation and Alignment of p-Orbitals in Non- planar Conjugated Organic Molecules (p-Orbital Axis Vector Analysis)
|
|
514. BIGSTRN-3: General-Purpose Empirical Force-Field Program
|
|
534. QCFF/PI: Quantum Mechanical Extension of the Consistent Force-Field Method (VAX Version)
|
|
542. QCFF/PI: Quantum Mechanical Extension of the Consistent Force-Field Method (IBM 3090 Version)
|
|
543. MINP: MM2 Input Assist Program (VAX Version)
|
|
547. MM2: Molecular Mechanics II (IBM 3090 Version)
|
|
551. PRODIS: Low-Energy Conformations of Flexible Molecules
|
|
559. BIGSTRN-3: General-Purpose Empirical Force-Field Program
|
|
588. Random Incremental Pulse Search
|
|
592. CONFLEX: Generation of Ring Conformers by Corner- Flapping Algorithm
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