K. Dyall

发表

Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

K. Dyall, J. Arnold, 1994 .

Open-shell restricted Hartree-Fock perturbation theory: Some considerations and comparisons

Alistair P. Rendell, Kenneth G. Dyall, Dylan Jayatilaka, 1994 .

Relativistic effects in the cationic platinum carbene PtCH+2

K. Dyall, H. Schwarz, W. Koch, 1996 .

Relativistic effects on the bonding and properties of the hydrides of platinum

K. Dyall, 1993 .

Relativistic electronic structure theory. Part 2. Applications, edited by P. Schwedtfeger (Elsevier: Amsterdam 2004)

K. Dyall, 2007 .

Is the Lamb shift chemically significant

C. Bauschlicher, K. Dyall, P. Pyykkö, 2001 .

Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements

K. Dyall, 2006 .

Gaussian Basis Sets for Lanthanide and Actinide Elements

K. Dyall, K. Peterson, 2015 .

BONDING AND BENDING IN THE ACTINYLS

K. Dyall, 1999 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian

K. Dyall, 1994 .

Interfacing relativistic and nonrelativistic methods. III. Atomic 4-spinor expansions and integral approximations

K. Dyall, T. Enevoldsen, 1999 .

Relativistic and correlation effects on molecular properties. I. The dihalogens F2, Cl2, Br2, I2, and At2

K. Dyall, L. Visscher, 1996 .

One-Particle Basis Sets for Relativistic Calculations

K. Dyall, 2016 .

A question of balance: Kinetic balance for electrons and positrons

K. Dyall, 2012 .

Basis sets for relativistic calculations

K. Dyall, K. Fægri, 2002 .

MP2 studies of relativistic effects on the linear stationary points of the H + Cl2 → HCl + Cl and Cl + HCl → ClH + Cl reactions

K. Dyall, L. Visscher, 1995 .

Relativistic and correlation effects in CuH, AgH, and AuH: Comparison of various relativistic methods

H. Schaefer, K. Dyall, Charlene L. Collins, 1995 .

Relativistic Corrections to the Properties of the Alkali Fluorides

K. Dyall, H. Partridge, 1993 .

Polyatomic Molecular Dirac-Hartree-Fock Calculations with Gaussian Basis Sets

P. Taylor, K. Dyall, K. Fægri, 1991 .

Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set

K. Dyall, K. Fægri, 1990 .

Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4p, 5p and 6p elements

K. Dyall, 1998 .

Core correlating basis functions for elements 31–118

K. Dyall, 2012, Theoretical Chemistry Accounts.

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd

K. Dyall, 2007 .

Relativistic and nonrelativistic finite nucleus optimized double zeta basis sets for the 4p, 5p and 6p elements

K. Dyall, 1998 .

Revised relativistic basis sets for the 5d elements Hf–Hg

K. Dyall, A. Gomes, 2009 .

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf–Hg

K. Dyall, 2004 .

Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of water

J. Tennyson, K. Dyall, P. Pyykkö, 2001 .

Relativistic electric and magnetic property operators for two-component transformed Hamiltonians

K. Dyall, 2000 .

An analysis of core effects on shape-consistent pseudopotentials.

K. Dyall, K. Faegri, Emmanuel Fromager, 2004, The Journal of chemical physics.

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 7p elements, with atomic and molecular applications

K. Dyall, 2012, Theoretical Chemistry Accounts.

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

K. Dyall, L. Visscher, A. Gomes, 2007 .

Matrix Approximations to the Dirac Hamiltonian for Molecular Calculations

K. Dyall, 2003 .

The Dirac equation in the algebraic approximation. II. Extended basis set calculations for hydrogenic atoms

Stephen Wilson, K. Dyall, I. Grant, 1984 .

Interfacing relativistic and nonrelativistic methods. II. Investigation of a low-order approximation

K. Dyall, 1998 .

Ab initio study of bonding trends for f0 actinide oxyfluoride species

K. Dyall, M. Straka, P. Pyykkö, 2001 .

Polyatomic Molecular Dirac-Hartree-Fock Calculations with Gaussian Basis Sets: Theory, Implementation and Applications

K. Dyall, 1994 .

Introduction to Relativistic Quantum Chemistry

K. Dyall, K. Fægri, 2007 .

Could uranium(XII)hexoxide, UO6 (Oh) exist?

K. Dyall, M. Straka, N. Runeberg, 2000 .

The DIRAC code for relativistic molecular calculations.

Jógvan Magnus Haugaard Olsen, K. Dyall, L. Visscher, 2020, The Journal of chemical physics.

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar

K. Dyall, 2016, Theoretical Chemistry Accounts.

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf–Cn

K. Dyall, 2011 .

On convergence of the normalized elimination of the small component (NESC) method

Kenneth G. Dyall, Michael Filatov, K. Dyall, 2007 .

Relativistic and nonrelativistic finite nucleus optimized double zeta basis sets for the 4

K. Dyall, 1998 .

INTERFACING RELATIVISTIC AND NONRELATIVISTIC METHODS. I. NORMALIZED ELIMINATION OF THE SMALL COMPONENT IN THE MODIFIED DIRAC EQUATION

Kenneth G. Dyall, K. Dyall, 1997 .

GRASP: A general-purpose relativistic atomic structure program

F. A. Parpia, I P Grant, K. Dyall, 1989 .

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr

K. Dyall, 2007 .

Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

Lucas Visscher, Kenneth G. Dyall, K. Dyall, 1997 .

Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples

K. Dyall, Timothy J. Lee, L. Visscher, 1996 .

Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2011 The Energetics of Covalent and Non-covalent Binding in Complexes Containing Phosphate and Cationic Amino Groups

R. Littlefield, V. Tipparaju, J. Nieplocha, 2011 .

The choice of a zeroth-order Hamiltonian for second-order perturbation theory with a complete active space self-consistent-field reference function

Kenneth G. Dyall, K. Dyall, 1995 .

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

All‐electron molecular Dirac–Hartree–Fock calculations: Properties of the XH4 and XH2 molecules and the reaction energy XH4→XH2+H2, X=Si, Ge, Sn, Pb

K. Dyall, 1992 .

Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations

K. Dyall, L. Visscher, A. Gomes, 2021, Physical chemistry chemical physics : PCCP.

Pentacarbon monoxide - a theoretical study

D. McNaughton, K. Dyall, Ronald D. Brown, 1988 .

All-electron molecular Dirac-Hartree-Fock calculations - The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4

P. Taylor, K. Dyall, K. Fægri, 1991 .

The generation, microwave spectrum, and structure of propadienethione, H2C:C:C:S

D. McNaughton, K. Dyall, P. Godfrey, 1988 .

Formal Analysis of Effective Core Potential Methods

Kenneth G. Dyall, K. Dyall, 2001, J. Chem. Inf. Comput. Sci..

Second-order Møller-Plesset perturbation theory for molecular Dirac-Hartree-Fock wavefunctions. Theory for up to two open-shell electrons

K. Dyall, 1994 .

Negative-energy states in the Dirac—Hartree—Fock problem: the effect of omission of two-electron integrals involving the small component

K. Dyall, 1992 .

Theoretical investigation of gas-surface interactions

K. Dyall, 1990 .

Relativistic regular approximations revisited: An infinite-order relativistic approximation

K. Dyall, E. V. Lenthe, 1999 .

Communication: Spectral representation of the Lamb shift for atomic and molecular calculations.

K. Dyall, 2013, The Journal of chemical physics.

Electron correlation within the relativistic no-pair approximation.

K. Dyall, S. Knecht, T. Saue, 2016, The Journal of chemical physics.

Relativistic four‐component multiconfigurational self‐consistent‐field theory for molecules: Formalism

K. Dyall, T. Saue, K. Fægri, 1996 .

Transform: A program to calculate transformations between various jj and LS coupling schemes

K. Dyall, 1986 .

A theoretical study of the photoelectron spectrum of atomic lithium

K. Dyall, F. Larkins, P. Adeney, 1981 .

A systematic sequence of relativistic approximations

Kenneth G. Dyall, K. Dyall, 2002, J. Comput. Chem..

Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations

Kenneth G. Dyall, K. Dyall, 2001 .

Semi-segmented contraction of generally contracted basis sets by property minimization

K. Dyall, 2016, Theoretical Chemistry Accounts.

Very strong correlation effects in Auger spectra through the collapse of d orbitals: the 2p Auger spectrum of free Ca atoms

K. Dyall, W. Weber, B. Breuckmann, 1988 .

Kramers' Restricted Closed Shell CCSD Theory

K. Dyall, Timothy J. Lee, L. Visscher, 1995 .

The potential energy curves of the X 1Σg+ ground states of Mg2 and Ca2 using the interacting correlated fragments model

A. D. McLean, K. Dyall, 1992 .

All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

K. Dyall, 1993 .

The 2Σ+−2Π separation in KO

K. Dyall, C. W. Bauschlicher, H. Partridge, 1992 .

Scalar Breit interaction for molecular calculations.

Jordan N. Ehrman, K. Dyall, Qiming Sun, 2023, The Journal of chemical physics.

Relativistic and nonrelativistic finite nucleus optimized double zeta basis sets for the 4p, 5p and 6p elements (Theor Chem Acc (1998) 99:366-371): addendum

K. Dyall, 2002 .

Relativistic and Nonrelativistic Energy-Optimized Polarized Triple Zeta Basis Sets for the 4p, 5p and 6p Elements.

K. Dyall, 2002 .

High oxidation states in actinide chemistry: a DHF investigation of some trends exemplified by the AnO2F4 species

K. Dyall, 2005 .

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets.

K. Dyall, A. Sunaga, P. Tecmer, 2022, Journal of Chemical Theory and Computation.

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4s, 5s, 6s, and 7s elements.

K. Dyall, 2009, The journal of physical chemistry. A.

An implementation of RI–SCF on parallel computers

Robert J. Harrison, Rick A. Kendall, Herbert A. Früchtl, 1997 .

Low-lying potential energy surfaces

M. Hoffmann, K. Dyall, 2002 .

Relativistic and nonrelativistic finite nucleus optimized triple zeta basis sets for the 4p, 5p and 6p elements

K. Dyall, 2003 .

Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations

K. Dyall, L. Visscher, A. Gomes, 2021, Physical chemistry chemical physics : PCCP.