Peter J. Knowles

Q: What Schools Are Affiliated With Peter J. Knowles

Peter J. Knowles is affiliated with the following schools: University of California, Berkeley, Cardiff University, Stanford University, University of Birmingham

Peter J. Knowles's AcademicInfluence.com Rankings

Peter J. Knowles

Chemistry

#2564

World Rank

#3489

Historical Rank

chemistry Degrees

Download Badge

Chemistry

Peter J. Knowles's Degrees

PhD Chemistry University of California, Berkeley
Masters Chemistry Stanford University

Why Is Peter J. Knowles Influential?

(Suggest an Edit or Addition)

(See a Problem?)

Peter J. Knowles's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

An efficient internally contracted multiconfiguration–reference configuration interaction method (1988) (2969)
Molpro: a general‐purpose quantum chemistry program package (2012) (2535)
A second order multiconfiguration SCF procedure with optimum convergence (1985) (2402)
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations (1988) (2164)
An efficient second-order MC SCF method for long configuration expansions (1985) (2057)
Coupled cluster theory for high spin, open shell reference wave functions (1993) (1459)
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories (1994) (779)
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions (2000) (731)
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations (2003) (600)
Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)] (2000) (511)
A new determinant-based full configuration interaction method (1984) (465)
Internally contracted multiconfiguration-reference configuration interaction calculations for excited states (1992) (395)
High-Accuracy ab Initio Rotation-Vibration Transitions for Water (2003) (274)
The Molpro quantum chemistry package. (2020) (269)
Fast Hartree–Fock theory using local density fitting approximations (2004) (260)
On the convergence of the Møller-Plesset perturbation series (1985) (226)
Restricted Møller—Plesset theory for open-shell molecules (1991) (209)
Benchmark full configuration-interaction calculations on HF and NH2 (1986) (193)
A determinant based full configuration interaction program (1989) (184)
A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations (1990) (142)
The A 2Π–X 2Σ+ red and B 2Σ+–X 2Σ+ violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities (1988) (136)
The calculation of higher-order energies in the many-body perturbation theory series (1985) (128)
Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical (1987) (118)
Open-shell M∅ller—Plesset perturbation theory (1991) (116)
Improved radial grids for quadrature in molecular density‐functional calculations (1996) (113)
AB-initio prediction of properties of carbon dioxide, ammonia, and carbon dioxide...ammonia (1985) (105)
Unlimited full configuration interaction calculations (1989) (101)
Benchmark studies of variational, unitary and extended coupled cluster methods. (2010) (89)
Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN-HNC system (2001) (88)
Projected unrestricted Mo/ller–Plesset second‐order energies (1988) (87)
Analytic energy second derivatives for general MCSCF wave functions (1984) (83)
The Poisson equation in density fitting for the Kohn-Sham Coulomb problem (2001) (80)
Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N2 (1991) (79)
Calculations of two- and three-body dispersion coefficients for ions in crystals (1985) (77)
Theoretical assignment of the visible spectrum of singlet methylene (1991) (70)
A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Sigma +/1Pi HOH and HHO conical intersections (1997) (70)
Insertion and abstraction pathways in the reaction O(1D2) + H2-->OH+H. (2001) (69)
Very large full configuration interaction calculations (1989) (68)
Theoretical spin–rovibronic 2A1(Πu)–2B1 spectrum of the H2O+, HDO+, and D2O+ cations (1993) (67)
Calculation of van der Waals spectra for H2HF, D2HF, and H2DF (1990) (61)
A theoretical rotationally resolved infrared spectrum for H2O+ (X 2B1) (1989) (60)
A full-CI study of the energetics of the reaction F + H2 → HF+H (1991) (58)
Convergence of projected unrestricted Hartee-Fock Moeller-Plesset series. (1988) (57)
A separable method for the calculation of dispersion and induction energy damping functions with applications to the dimers arising from He, Ne and HF (1987) (57)
Microwave electronic spectrum of the He+2 ion (1995) (57)
Poisson equation in the Kohn-Sham Coulomb problem. (2001) (52)
Towards reliable modelling of large clusters: on the overall accuracy of the diatomics-in-molecule method for rare gas cluster ions (1995) (52)
On the adequacy of pairwise additive potentials for rare gas–halogen systems: The effect of anisotropy of interactions between atoms (1995) (51)
Studies using the CASSCF wavefunction (1982) (48)
Non-expanded dispersion energies and damping functions for Ar2 and Li2 (1986) (48)
The 3.PI.8 .rarw. 3.SIGMA.u+ transition in nitrogen (N22+) (1991) (47)
Non-expanded dispersion and induction energies, and damping functions, for molecular interactions with application to HF-He (1986) (47)
Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. (2019) (46)
One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms. (2017) (46)
On the origin of metastable decay in Ar+2 (1990) (45)
On the assignment of the electronically excited singlet states in linear CO2 (1988) (41)
Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br (2000) (40)
Spectroscopic and theoretical characterization of linear centrosymmetric N≡N⋅⋅H + ⋅⋅N≡N (1999) (39)
Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations. (2016) (39)
Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systems (1997) (39)
Approximate variational coupled cluster theory. (2011) (39)
On the validity and applicability of the connected moments expansion (1987) (38)
An Extended Computational Study of Criegee Intermediate-Alcohol Reactions. (2018) (35)
Coupled ab initio potential energy surfaces for the reaction Cl(2P)+HCl→ClH+Cl(2P) (1999) (34)
Polaritonic coupled-cluster theory (2019) (33)
THE STRUCTURES AND STABILITIES OF HELIUM CLUSTER IONS (1996) (33)
Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping. (2019) (33)
Ab initio study of the energetics of the spin‐allowed and spin‐forbidden decomposition of HN3 (1990) (32)
Quasi-variational coupled cluster theory. (2012) (30)
The ion-molecule reaction O+ (4S) + N2(X1Σ+) → NO+ (X1Σ +, v′) + N(4S) and the predissociation of the A2Σ+ and B2Π states of N2O+ (2000) (30)
Selective reduction of organic compounds with bis-(η-cyclopentadienyl)dihydridotungsten (1973) (30)
An accurate variational wave function for lithium hydride (1984) (30)
Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory. (2013) (28)
Benchmark Quasi-Variational Coupled Cluster Calculations of Multiple Bond Breaking. (2012) (27)
An MCSCF study of the X2B2, 2A2 and 2 2B2 states of benzyl (1987) (27)
Ab Initio Methods for Electron Correlation in Molecules (2000) (26)
Compressive sampling in configuration interaction wavefunctions (2015) (26)
Automatic code generation in density functional theory (2001) (26)
Formation of a tangsten phenyl hydride derivatives from benzene (1970) (25)
Induced dipole—induced dipole interactions in Ar+ n clusters (1999) (24)
Accurate diatomics-in-molecules calculations on Ar+n clusters (1998) (24)
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. (2015) (24)
AN N-VALUED REPRESENTATION OF HE+N POTENTIALS (1995) (23)
High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene. (2009) (23)
Preparation and crystal structure of π-cyclopentadienyl-1,2-bis(diphenylphosphino)ethaneironmagnesium bromide tris(tetrahydrofuran), a transition–metal Grignard reagent (1974) (22)
MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. (2020) (22)
Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. (2019) (20)
Parallel internally contracted multireference configuration interaction (1998) (20)
Critical analysis of the Colle-Salvetti model for electron correlation in closed shell systems: pair correlations (2000) (20)
A potential energy surface for the ground state of CH2 (1983) (20)
Preparation and some reactions of a nickel grignard reagent (1972) (19)
Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems. (2012) (18)
Towards data integration for computational chemistry (2005) (17)
Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations. (2012) (17)
Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method (2019) (17)
The infrared photofragmentation of Ar+2. Evidence of excited state population from dimer and cluster ionization (1992) (16)
Theoretical photoabsorption spectra of Arn+ clusters (2000) (16)
Nonuniqueness of algebraic first-order density-matrix functionals (2015) (16)
Theoretical photoabsorption spectrum of Ar3 (1999) (16)
What Is the Price of Open-Source Software? (2015) (15)
A linked electron pair functional. (2010) (15)
Some hydrido(aryl)bis-(π-cyclopentadienyl)tungsten and related compounds (1971) (14)
Theoretical spectroscopic data of the HO2+ ion (2000) (14)
Ro-vibronic states of the NCS radical in the X2Π state (1999) (13)
Ab initio calculations on the four lowest electronic states of AlF + and AlCl + (1991) (13)
Multireference—configuration interaction (MRCI) calculations of HS2+ and experimental observation via electron impact ionization of H2S (1990) (12)
Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory (2019) (11)
Theoretical determination of the vibrational levels of NH+ 3 and its isotopomers (2001) (11)
Ab initio calculation of the X2Σ+ and A2Π states of CF++ (1990) (11)
Bis-π-cyclopentadienyl–molybdenum and –tungsten complexes containing sulphur, phosphorus, nitrogen or hydrogen ligands (1971) (11)
THEORETICAL DETERMINATION OF THE HEAT OF FORMATION OF METHYLENE (1997) (10)
The metastable quartet state of He+4 (1995) (10)
Theoretical rovibrational line intensities in the electronic ground state of ozone (2004) (10)
Theoretical radiative transition probabilities of the CS+ ion (1990) (10)
Generation of functional derivatives in Kohn-Sham density-functional theory (1997) (10)
Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory (2018) (9)
An exchange functional for accurate virtual orbital energies (2000) (9)
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing. (2020) (9)
Rovibronic states of the X2Π state of CCO (1999) (9)
A real-space perturbation theory for electronic correlation (vol 310, pg 561, 1999) (1999) (9)
Linear and centrosymmetric N2⋯Ar+⋯N2 (2000) (8)
Quantum Chemistry in Dataflow: Density-Fitting MP2. (2017) (8)
Ab initio characterization of NF2 (1991) (8)
Parallel programming interface for distributed data (2009) (7)
The geometry of the X̃2A1 state of PF3+: experiment and theory (1996) (5)
Density matrix functional theory in average and relative coordinates (2001) (5)
Symbolic algebra in functional derivative potential calculations (1998) (4)
Reply to comment on 'Nonuniqueness of algebraic first-order density-matrix functionals' (2018) (4)
A perturbation theory using a local potential from Hartree-Fock orbitals (vol 296, pg 1, 1998) (1998) (4)
Low-lying electronic states of PH2+ (1990) (3)
Information entropy as a measure of the correlation energy associated with the cumulant (2021) (3)
Coupling electrons and vibrations in molecular quantum chemistry. (2020) (3)
Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations. (2018) (3)
Polaritonic effects in the vibronic spectrum of molecules in an optical cavity. (2022) (2)
Potential energy surfaces from Kohn-Sham potentials (1996) (2)
Improved version of parallel programming interface for distributed data with multiple helper servers (2011) (2)
Biomolecular NMR spectroscopy: By J N S Evans. P 444. Oxford University Press, Oxford. 1995 ISBN (1996) (2)
Slow substitution reactions of the copper complex of 2,2′,2″-triaminotriethylamine (1976) (2)
Is MPI-2 suitable for Quantum Chemistry? Performance of passive target one-sided communications (2008) (2)
The determination of point groups from imprecise molecular geometries (2021) (1)
Principles of electron spin resonance: by N M Atherton. pp 585. Ellis Horwood PTR Prentice Hall. 1993 ISBN 0-137-21762-5 (1995) (1)
Precise characterisation of isolated molecules: general discussion. (2018) (1)
The role of spin–orbit effects in the mobility of N+ ions moving in a helium gas at low temperature (2020) (1)
Electron Correlation in Small Molecules and the Configuration Interaction Method (1990) (1)
Collins conjecture and information entropy in dissociating diatomic molecules (2021) (1)
Biological Magnetic Resonance Volume 6: Edited by L J Berliner and J Reuben. pp. 300. Plenum Press, New York. 1984. $47.50 ISBN 0-306-41683-2 (1986) (1)
Chapter 6. Molecular orbital theory (1990) (1)
A theoretical study of the electronic spectroscopy of the SiF3 radical (2001) (1)
MCSCF Study of the X 2B2, 2A2 and 2 2B2 States of Benzyl. (1988) (1)
A /sup 2/Pi--X /sup 2//Sigma//sup +/ red and B /sup 2//Sigma//sup +/--X /sup 2//Sigma//sup +/ violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities (1988) (1)
Hans-Joachim Werner (2010) (1)
The Effect of Solvation on the Excited States of Water and Methanol (2000) (0)
PREPARATION AND CHEMICAL PROPERTIES OF (CYCLOPENTADIENYL(1,2‐BIS(DIPHENYLPHOSPHINO)ETHANE)IRON)MAGNESIUM BROMIDE (1978) (0)
The ion-molecule reaction O+(S-4)+N-2(X-1 Sigma(+))-> NO+(X-1 Sigma(+), v ')+N(S-4) and the predissociation of the A(2)Sigma(+) and B-2 Pi states of N2O+ (2000) (0)
DIE BLDG. EINES WOLFRAMPHENYLHYDRID-DERIVATS AUS BENZOL (1971) (0)
COMMUNICATIONS Linear and centrosymmetric N 2 {{{Ar ¿ {{{N 2 (2000) (0)
Getting Started with Molpro Version 2019 . 2 (2018) (0)
DARST. UND RK. EINER NICKEL-GRIGNARD-VERBINDUNG (1972) (0)
Nicholas Charles Handy. 17 June 1941 — 2 October 2012 (2015) (0)
2 0 Ju l 2 01 5 Analytic nuclear forces and molecular properties from full configuration interaction quantum (2016) (0)
University of Birmingham A theoretical study of the electronic spectroscopy of the SiF radical (2001) (0)
Foreword (2015) (0)
Ab Initio Prediction of Vibration-Rotation Spectra: HCCF, HFCO, SiH3+ and CH2 (1990) (0)
Perturbation-adapted perturbation theory. (2021) (0)
Towards a Common Data and Command Representation for Quantum Chemistry (2004) (0)
Ab initio calculations on properties of low-lying electronic states of the SiF 3 · radical (2011) (0)
ON THE ASSIGNMENT OF THE EXCITED SINGLET STATES IN THE $CO_{2}$ MOLECULE (1988) (0)
Pair correlation functionals as approximations to variational coupled cluster (2009) (0)
A theoretical study of the electronic spectroscopy of the SiF 3 radical (2011) (0)
Accurate Configuration Interaction Computations of Potential Energy Surfaces using Massively Parallel Computers (1999) (0)
BIS-(PI-CYCLOPENTADIENYL)-MOLYBDAEN- UND -WOLFRAM-KOMPLEXE MIT SCHWEFEL-, PHOSPHOR-, STICKSTOFF- UND WASSERSTOFF-LIGANDEN (1971) (0)
Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes. (2022) (0)
THE HIGH RESOLUTION INFRARED SPECTRUM OF $N_{2}-H^{+}-N_{2}$ (2000) (0)
Erratum to “Generation of functional derivatives in Kohn-Sham density-functional theory” [Comput. Phys. Commun. 100 (1997) 93–98] (1997) (0)
SELECTIVE REDUCTION OF ORGANIC COMPOUNDS WITH BIS-(N-CYCLOPENTADIENYL)DIHYDRIDOTUNGSTEN (1973) (0)
PREPARATION AND CRYSTAL STRUCTURE OF PI-CYCLOPENTADIENYL-1,2-BIS-(DIPHENYLPHOSPHINO)ETHANEIRONMAGNESIUM BROMIDE TRIS(TETRAHYDROFURAN), A TRANSITION-METAL GRIGNARD REAGENT (1974) (0)
N 86-30376 Benchmark full configuration-interaction calculations on HF and NH 2 (2008) (0)
HYDRIDO-ARYL-BIS-(PI-CYCLOPENTADIENYL)-WOLFRAM- UND VERWANDTE VERBINDUNGEN (1971) (0)

This paper list is powered by the following services:

Other Resources About Peter J. Knowles

www.cardiff.ac.uk

What Schools Are Affiliated With Peter J. Knowles?

Peter J. Knowles is affiliated with the following schools:

Peter J. Knowles's Academic­Influence.com Rankings