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P178
Principles of electron spin resonanceOne-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms.High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene.What Is the Price of Open-Source Software?Nicholas Charles Handy. 17 June 1941 — 2 October 2012Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations.Quantum Chemistry in Dataflow: Density-Fitting MP2.Approximate variational coupled cluster theory.Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations.Poisson equation in the Kohn-Sham Coulomb problem.Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory.Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems.Benchmark Quasi-Variational Coupled Cluster Calculations of Multiple Bond Breaking.Quasi-variational coupled cluster theory.Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo.Benchmark studies of variational, unitary and extended coupled cluster methods.Internally contracted multiconfiguration-reference configuration interaction calculations for excited statesA second order multiconfiguration SCF procedure with optimum convergenceAn efficient second-order MC SCF method for long configuration expansionsAn efficient internally contracted multiconfiguration–reference configuration interaction methodAn efficient method for the evaluation of coupling coefficients in configuration interaction calculationsMolpro: a general-purpose quantum chemistry program packageAmine Oxidases and Galactose OxidaseHigh-Accuracy ab Initio Rotation-Vibration Transitions for WaterAb initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC systemQuasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitationsInsertion and Abstraction Pathways in the ReactionO(D21)+H2→OH+HImproved version of parallel programming interface for distributed data with multiple helper serversParallel programming interface for distributed dataA detector technology investigation for the Exoplanet Characterisation Observatory (EChO)Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theoryCompressive sampling in configuration interaction wavefunctionsForewordNonuniqueness of algebraic first-order density-matrix functionalsHans-Joachim WernerA linked electron pair functionalFast Hartree–Fock theory using local density fitting approximationsTheoretical rovibrational line intensities in the electronic ground state of ozoneFast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximationsConvergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br
P50
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P50
description
chemist
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scheikundige
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name
Peter J. Knowles
@ast
Peter J. Knowles
@en
Peter J. Knowles
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Peter J. Knowles
@nl
Peter J. Knowles
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type
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Peter J. Knowles
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Peter J. Knowles
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Peter J. Knowles
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Peter J. Knowles
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Peter J. Knowles
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Peter Knowles
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Peter J. Knowles
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Peter J. Knowles
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Peter J. Knowles
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Peter J. Knowles
@nl
Peter J. Knowles
@sl
P21
P31
P496
0000-0003-4657-6331