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Knizia, Gerald
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1

Generalization of Intrinsic Orbitals to Kramers-Paired Quat..:

Senjean, Bruno ; Sen, Souloke ; Repisky, Michal..
Journal of Chemical Theory and Computation.  17 (2021)  3 - p. 1337-1354 , 2021
Link: https://doi.org/10.1021/..
 
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2

Regional Embedding Enables High-Level Quantum Chemistry for..:

Lau, Bryan T. G. ; Knizia, Gerald ; Berkelbach, Timothy C.
The Journal of Physical Chemistry Letters.  12 (2021)  3 - p. 1104-1109 , 2021
Link: https://doi.org/10.1021/..
 
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3

Fast Evaluation of Two-Center Integrals over Gaussian Charg..:

Peels, Mieke ; Knizia, Gerald
Journal of Chemical Theory and Computation.  16 (2020)  4 - p. 2570-2583 , 2020
Link: https://doi.org/10.1021/..
 
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4

Molecular integrals from Fast Fourier Transforms (FFT) inst..:

Peels, Mieke ; Knizia, Gerald
The Journal of Chemical Physics.  152 (2020)  23 - p. , 2020
Link: https://doi.org/10.1063/..
 
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5

Epoxidation of Alkenes by Peracids: From Textbook Mechanism..:

Klein, Johannes E. M. N. ; Knizia, Gerald ; Rzepa, Henry S.
ChemistryOpen.  8 (2019)  10 - p. 1244-1250 , 2019
Link: https://doi.org/10.1002/..
 
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6

σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal NiI:

Steen, Jelte S. ; Knizia, Gerald ; Klein, Johannes E. M. N.
Angewandte Chemie International Edition.  58 (2019)  37 - p. 13133-13139 , 2019
Link: https://doi.org/10.1002/..
 
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7

Cover Feature: Epoxidation of Alkenes by Peracids: From Tex..:

Klein, Johannes E. M. N. ; Knizia, Gerald ; Rzepa, Henry S.
ChemistryOpen.  8 (2019)  10 - p. 1223-1223 , 2019
Link: https://doi.org/10.1002/..
 
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8

Visualizing Complex-Valued Molecular Orbitals:

Al-Saadon, Rachael ; Shiozaki, Toru ; Knizia, Gerald
The Journal of Physical Chemistry A.  123 (2019)  14 - p. 3223-3228 , 2019
Link: https://doi.org/10.1021/..
 
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9

σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal NiI:

Steen, Jelte S. ; Knizia, Gerald ; Klein, Johannes E. M. N.
Angewandte Chemie.  131 (2019)  37 - p. 13267-13273 , 2019
Link: https://doi.org/10.1002/..
 
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10

Cationic Gold(I) Diarylallenylidene Complexes: Bonding Feat..:

Sorbelli, Diego ; Nunes dos Santos Comprido, Laura ; Knizia, Gerald...
ChemPhysChem.  20 (2019)  13 - p. 1671-1679 , 2019
Link: https://doi.org/10.1002/..
 
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11

Cover Feature: Cationic Gold(I) Diarylallenylidene Complexe..:

Sorbelli, Diego ; Nunes dos Santos Comprido, Laura ; Knizia, Gerald...
ChemPhysChem.  20 (2019)  13 - p. 1662-1662 , 2019
Link: https://doi.org/10.1002/..
 
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12

cPCET versus HAT: A Direct Theoretical Method for Distingui..:

Klein, Johannes E. M. N. ; Knizia, Gerald
Angewandte Chemie International Edition.  57 (2018)  37 - p. 11913-11917 , 2018
Link: https://doi.org/10.1002/..
 
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13

Efficient Treatment of Local Meta-generalized Gradient Dens..:

Bienvenu, Alyssa V. ; Knizia, Gerald
Journal of Chemical Theory and Computation.  14 (2018)  3 - p. 1297-1303 , 2018
Link: https://doi.org/10.1021/..
 
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14

The Pentagonal‐Pyramidal Hexamethylbenzene Dication: Many S..:

Klein, Johannes E. M. N. ; Havenith, Remco W. A. ; Knizia, Gerald
Chemistry – A European Journal.  24 (2018)  47 - p. 12340-12345 , 2018
Link: https://doi.org/10.1002/..
 
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15

cPCET versus HAT: A Direct Theoretical Method for Distingui..:

Klein, Johannes E. M. N. ; Knizia, Gerald
Angewandte Chemie.  130 (2018)  37 - p. 12089-12093 , 2018
Link: https://doi.org/10.1002/..
 
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