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K

Kenneth G. Dyall

schrodinger, inc.

46H-index
144Paper Count
8.1KCitation Count
Published Papers 18
Publication Date
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Quantum chemical package Jaguar: A survey of recent developments and unique features
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-08-02
err3
PREAI
errCao, Yixiang; Balduf, Ty; Beachy, Michael D.; Bennett, M. Chandler; Bochevarov, Art D.; Chien, Alan; Dub, Pavel A.; Dyall, Kenneth G.; Furness, James W.; Halls, Mathew D.; Hughes, Thomas F.; Jacobson, Leif D.; Kwak, H. Shaun; Levine, Daniel S.; Mainz, Daniel T.; Moore III, Kevin B.; Svensson, Mats; Videla, Pablo E.; Watson, Mark A.; Friesner, Richard A.
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A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-08-01
err3
errOAAI
errZhang, Chaoqun; Peterson, Kirk A.; Dyall, Kenneth G.; Cheng, Lan
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Exploring Locality in Molecular Dirac-Coulomb-Breit Calculations: A Perspective
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-12-13
err1
PREAI
errLiao, Can; Lambros, Eleftherios; Sun, Qiming; Dyall, Kenneth G.; Li, Xiaosong
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Relativistic resolution-of-the-identity with Cholesky integral decomposition
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-09-20
err4
PREAI
errBanerjee, Samragni; Zhang, Tianyuan; Dyall, Kenneth G.; Li, Xiaosong
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Scalar Breit interaction for molecular calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-05-04
err11
PREAI
errSun, Shichao; Ehrman, Jordan; Zhang, Tianyuan; Sun, Qiming; Dyall, Kenneth G.; Li, Xiaosong
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Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-12-14
err11
PREAI
errDyall, Kenneth G.; Tecmer, Pawel; Sunaga, Ayaki
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The DIRAC code for relativistic molecular calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-26
err252
errOAAI
errSaue, Trond; Bast, Radovan; Gomes, Andre Severo Pereira; Jensen, Hans Jorgen Aa; Visscher, Lucas; Aucar, Ignacio Agustin; Di Remigio, Roberto; Dyall, Kenneth G.; Eliav, Ephraim; Fasshauer, Elke; Fleig, Timo; Halbert, Loic; Hedegard, Erik Donovan; Helmich-Paris, Benjamin; Ilias, Miroslav; Jacob, Christoph R.; Knecht, Stefan; Laerdahl, Jon K.; Vidal, Marta L.; Nayak, Malaya K.; Olejniczak, Malgorzata; Olsen, Jogvan Magnus Haugaard; Pernpointner, Markus; Senjean, Bruno; Shee, Avijit; Sunaga, Ayaki; van Stralen, Joost N. P.
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errSave
Electron correlation within the relativistic no-pair approximation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-08-16
err47
errOAAI
errAlmoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jorgen Aa; Dyall, Kenneth G.; Saue, Trond
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Communication: Spectral representation of the Lamb shift for atomic and molecular calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2013-07-09
err15
errOAAI
errDyall, Kenneth G.
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errSave
A systematic sequence of relativistic approximations
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2002-04-08
err75
PREAI
errDyall, KG
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errSave
Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2001-11-22
err195
PREAI
errDyall, KG
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errSave
Interfacing relativistic and nonrelativistic methods. III. Atomic 4-spinor expansions and integral approximations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err1999-12-08
err100
PREAI
errDyall, KG; Enevoldsen, T
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errSave
Relativistic regular approximations revisited: An infinite-order relativistic approximation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err1999-07-22
err151
PREAI
errDyall, KG; van Lenthe, E
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errSave
Interfacing relativistic and nonrelativistic methods. II. Investigation of a low-order approximation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err1998-09-15
err94
PREAI
errDyall, KG
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errSave
Interfacing relativistic and nonrelativistic methods .1. Normalized elimination of the small component in the modified Dirac equation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err1997-06-15
err351
PREAI
errDyall, KG
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errSave
Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err1996-11-15
err278
errOAAI
errVisscher, L; Lee, TJ; Dyall, KG
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errSave
Relativistic and correlation effects on molecular properties .1. The dihalogens F-2, Cl-2, Br-2, I-2, and At-2
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err1996-06-08
err174
errOAAI
errVisscher, L; Dyall, KG
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errSave
Relativistic effects in the cationic platinum carbene PtCH2+
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err1996-03-22
err53
PREAI
errHeinemann, C; Schwarz, H; Koch, W; Dyall, KG
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Research Directions

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Co-authors
Cooperation Journals
R
Richard A. Friesner
H-index: 107 · Papers: 486
H
Helmut Schwarz
H-index: 98 · Papers: 1.7K
K
Kirk A. Peterson
H-index: 77 · Papers: 403
T
Timothy J. Lee
H-index: 76 · Papers: 458
X
Xiaosong Li
H-index: 64 · Papers: 611
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