Peter J. Knowles, Ph.D - Related publications

1983-1989 University of Cambridge, Cambridge, England, United Kingdom 
 1985-1986 University of Western Ontario, London, Ontario, Canada 
 1989-1995 Chemistry University of Sussex, Falmer, England, United Kingdom 
 1995-2004 Chemistry University of Birmingham, Birmingham, England, United Kingdom 
 2004- Chemistry Cardiff University, Cardiff, Wales, United Kingdom 
Theoretical and computational chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
2020 Lesiuk M. A straightforward a posteriori method for reduction of density-fitting error in coupled-cluster calculations. The Journal of Chemical Physics. 152: 044104. PMID 32007079 DOI: 10.1063/1.5129883   
2020 Annaberdiyev A, Melton CA, Bennett MC, Wang G, Mitas L. Accurate atomic correlation and total energies for correlation consistent effective core potentials. Journal of Chemical Theory and Computation. PMID 32027496 DOI: 10.1021/acs.jctc.9b00962   
2020 Partovi-Azar P, Sebastiani D. Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited state. The Journal of Chemical Physics. 152: 064101. PMID 32061215 DOI: 10.1063/1.5140262   
2020 Pracht P, Bohle F, Grimme S. Automated exploration of the low-energy chemical space with fast quantum chemical methods. Physical Chemistry Chemical Physics : Pccp. PMID 32073075 DOI: 10.1039/c9cp06869d   
2020 Chen J, Chan B, Shao Y, Ho J. How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters? Physical Chemistry Chemical Physics : Pccp. PMID 32022044 DOI: 10.1039/c9cp06792b   
2020 Kreplin DA, Knowles PJ, Werner HJ. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics. 152: 074102. PMID 32087666 DOI: 10.1063/1.5142241   
2020 Zhang Y, Suo B, Wang Z, Zhang N, Li Z, Lei Y, Zou W, Gao J, Peng D, Pu Z, Xiao Y, Sun Q, Wang F, Ma Y, Wang X, et al. BDF: A relativistic electronic structure program package. The Journal of Chemical Physics. 152: 064113. PMID 32061235 DOI: 10.1063/1.5143173   
2020 Garcia J, Szalewicz K. Ab Initio Extended Hartree-Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms. The Journal of Physical Chemistry. A. PMID 31961678 DOI: 10.1021/acs.jpca.9b11900   
2020 Grillo IB, Urquiza-Carvalho GA, Chaves EJF, Rocha GB. Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems. Journal of Computational Chemistry. PMID 31960470 DOI: 10.1002/jcc.26148   
2020 Casals-Sainz JL, Guevara-Vela JM, Francisco E, Rocha-Rinza T, Martín Pendás Á. Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller-Plesset energy. Journal of Computational Chemistry. PMID 32058617 DOI: 10.1002/jcc.26169   
2020 Dagdigian PJ. Interaction of the HS molecule with molecular hydrogen: Ab initio potential energy surface and scattering calculations. The Journal of Chemical Physics. 152: 074307. PMID 32087660 DOI: 10.1063/1.5144604   
2020 Lam J, Abdul-Al S, Allouche AR. Combining quantum mechanics and machine-learning calculations for anharmonic corrections to vibrational frequencies. Journal of Chemical Theory and Computation. PMID 32003996 DOI: 10.1021/acs.jctc.9b00964   
2020 Čurík R, Hvizdoš D, Greene CH. Dissociative Recombination of Cold HeH^{+} Ions. Physical Review Letters. 124: 043401. PMID 32058740 DOI: 10.1103/PhysRevLett.124.043401   
2020 Su NQ, Mahler A, Yang W. Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. The Journal of Physical Chemistry Letters. PMID 32004430 DOI: 10.1021/acs.jpclett.9b03888   
2020 Nieman R, Aquino AJA, Lischka H. Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers. The Journal of Chemical Physics. 152: 044306. PMID 32007063 DOI: 10.1063/1.5139411   
2020 Kiem DH, Sim JH, Yoon H, Han MJ. First-principles-based calculation of branching ratio for 5d, 4d, and 3d transition metal systems. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32079011 DOI: 10.1088/1361-648X/ab786f   
2020 Foglia NO, González Lebrero MC, Biekofsky RR, Estrin DA. Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy. Journal of Chemical Theory and Computation. PMID 31999449 DOI: 10.1021/acs.jctc.9b01081   
2020 Woller T, Banerjee A, Sylvetsky N, Santra G, Deraet X, De Proft F, Martin JML, Alonso M. Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems. The Journal of Physical Chemistry. A. PMID 32093467 DOI: 10.1021/acs.jpca.9b10880   
2020 Zhang Y, Li L, Tretiak S, Nelson TR. Non-Adiabatic Excited-State Molecular Dynamics for Open-Shell Systems. Journal of Chemical Theory and Computation. PMID 32119549 DOI: 10.1021/acs.jctc.9b00928   
2020 Nelson TR, White AJ, Bjorgaard JA, Sifain AE, Zhang Y, Nebgen B, Fernandez-Alberti S, Mozyrsky D, Roitberg AE, Tretiak S. Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials. Chemical Reviews. PMID 32040312 DOI: 10.1021/acs.chemrev.9b00447   
2020 Golze D, Keller L, Rinke P. Accurate Absolute and Relative Core-Level Binding Energies from . The Journal of Physical Chemistry Letters. 1840-1847. PMID 32043890 DOI: 10.1021/acs.jpclett.9b03423   
2020 Kottmann JS, Bischoff FA, Valeev EF. Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy. The Journal of Chemical Physics. 152: 074105. PMID 32087647 DOI: 10.1063/1.5141880   
2020 Graham DS, Wen X, Chulhai DV, Goodpaster JD. Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems. Journal of Chemical Theory and Computation. PMID 32105469 DOI: 10.1021/acs.jctc.9b01185   
2020 Metcalf DP, Koutsoukas A, Spronk SA, Claus BL, Loughney DA, Johnson SR, Cheney DL, Sherrill CD. Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory. The Journal of Chemical Physics. 152: 074103. PMID 32087645 DOI: 10.1063/1.5142636   
2020 Chen JL, Sun T, Wang YB, Wang W. Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy. Journal of Computational Chemistry. PMID 32045021 DOI: 10.1002/jcc.26171   
2020 Zhang N, Liu W, Hoffmann MR. Iterative Configuration Interaction with Selection. Journal of Chemical Theory and Computation. PMID 32069046 DOI: 10.1021/acs.jctc.9b01200   
2020 Fouda AAE, Besley NA. Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules. Journal of Computational Chemistry. PMID 31965597 DOI: 10.1002/jcc.26153   
2020 Zhang L, Truhlar DG, Sun S. Association of Cl with CH by unified variable-reaction-coordinate and reaction-path variational transition-state theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 32123079 DOI: 10.1073/pnas.1920018117   
2020 Okiyama Y, Fukuzawa K, Komeiji Y, Tanaka S. Taking Water into Account with the Fragment Molecular Orbital Method. Methods in Molecular Biology (Clifton, N.J.). 2114: 105-122. PMID 32016889 DOI: 10.1007/978-1-0716-0282-9_7   
2020 Dasgupta S, Herbert JM. Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active Sites. The Journal of Physical Chemistry. B. PMID 31986049 DOI: 10.1021/acs.jpcb.9b11060   
2020 Sommerfeld T, Davis MC. Excluded-volume descriptors for dipole-bound anions: Amine N-oxides as a test case. The Journal of Chemical Physics. 152: 054102. PMID 32035463 DOI: 10.1063/1.5142624   
2020 Persaud RR, Chen M, Dixon DA. Prediction of Structures and Atomization Energies of Coinage Metals, (M), n < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy. The Journal of Physical Chemistry. A. PMID 32032484 DOI: 10.1021/acs.jpca.9b11801   
2020 Gu Y, Xu X. Extended Koopmans' theorem at the second-order perturbation theory. Journal of Computational Chemistry. PMID 32003902 DOI: 10.1002/jcc.26163   
2020 Hirao K, Chan B, Song JW, Bhattarai K, Tewary S. Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals. Journal of Computational Chemistry. PMID 32108955 DOI: 10.1002/jcc.26181   
2020 Tóth Z, Kubečka J, Muchová E, Slavíček P. Ionization energies in solution with the QM:QM approach. Physical Chemistry Chemical Physics : Pccp. PMID 32010902 DOI: 10.1039/c9cp06154a   
2020 Liu C, Kloppenburg J, Yao Y, Ren X, Appel H, Kanai Y, Blum V. All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals. The Journal of Chemical Physics. 152: 044105. PMID 32007075 DOI: 10.1063/1.5123290   
2020 Sánchez HR. Calculation of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and scaled same-spin second-order Møller-Plesset perturbation theory. Journal of Computational Chemistry. PMID 31975421 DOI: 10.1002/jcc.26147   
2020 Levine DS, Hait D, Tubman NM, Lehtola S, Whaley KB, Head-Gordon M. CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method. Journal of Chemical Theory and Computation. PMID 32109055 DOI: 10.1021/acs.jctc.9b01255   
2020 Fales BS, Martínez TJ. Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction. Journal of Chemical Theory and Computation. PMID 31995369 DOI: 10.1021/acs.jctc.9b01165   
2020 Chan L, Hutchison GR, Morris GM. BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation. Physical Chemistry Chemical Physics : Pccp. PMID 32091055 DOI: 10.1039/c9cp06688h   
2020 Medved' M, Iglesias-Reguant A, Reis H, Góra RW, Luis JM, Zaleśny R. Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems. Physical Chemistry Chemical Physics : Pccp. 22: 4225-4234. PMID 32043097 DOI: 10.1039/c9cp06620a   
2020 Tien MH, D'Souza K. Method for controlling vibration by exploiting piecewise-linear nonlinearity in energy harvesters. Proceedings. Mathematical, Physical, and Engineering Sciences. 476: 20190491. PMID 32082056 DOI: 10.1098/rspa.2019.0491   
2020 Marefat Khah A, Reinholdt P, Olsen JMH, Kongsted J, Hattig C. Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials. Journal of Chemical Theory and Computation. PMID 32031806 DOI: 10.1021/acs.jctc.9b01162   
2020 Blaha P, Schwarz K, Tran F, Laskowski R, Madsen GKH, Marks LD. WIEN2k: An APW+lo program for calculating the properties of solids. The Journal of Chemical Physics. 152: 074101. PMID 32087668 DOI: 10.1063/1.5143061   
2020 Ashida T, Kikuchi T. A new method for estimating the relative binding free energy, derived from a free energy variational principle for the Pim-1-kinase-ligand and FKBP-ligand systems. Journal of Computer-Aided Molecular Design. PMID 32107701 DOI: 10.1007/s10822-020-00302-4   
2020 Hait D, Head-Gordon M. Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory. Journal of Chemical Theory and Computation. PMID 32017554 DOI: 10.1021/acs.jctc.9b01127   
2020 Matsuzawa NN, Arai H, Sasago M, Fujii E, Goldberg A, Mustard TJ, Kwak HS, Giesen DJ, Ranalli F, Halls MD. Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud Computing Environment. The Journal of Physical Chemistry. A. PMID 32069044 DOI: 10.1021/acs.jpca.9b10998   
2020 Knochenmuss R, Sinha RK, Leutwyler S. Benchmark Experimental Gas-Phase Intermolecular Dissociation Energies by the SEP-R2PI Method. Annual Review of Physical Chemistry. PMID 32070214 DOI: 10.1146/annurev-physchem-050317-014224   
2020 Kshirsagar AR, D'Avino G, Blase X, Li J, Poloni R. Accurate prediction of the S excitation energy in solvated azobenzene derivatives via embedded orbital-tuned Bethe-Salpeter calculations. Journal of Chemical Theory and Computation. PMID 32097003 DOI: 10.1021/acs.jctc.9b01257   
2020 Pi JM, Stella M, Fernando NK, Lam AY, Regoutz A, Ratcliff LE. Predicting Core Level Photoelectron Spectra Of Amino Acids Using Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 32125160 DOI: 10.1021/acs.jpclett.0c00333