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1

Electron Flow in Reaction Mechanisms-Revealed from First Principles

Knizia, Gerald, Klein, Johannes E. M. N.

Journal:

Angewandte Chemie International Edition

Year:

2015

Language:

english

File:

PDF, 1.51 MB

english, 2015

2

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 2.19 MB

english, 2013

3

On the Accessible Reaction Channels of Vinyl Gold(I) species: π- and σ-Pathways

Nunes dos Santos Comprido, Laura, Klein, Johannes E. M. N., Knizia, Gerald, Kästner, Johannes, Hashmi, A. Stephen K.

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 1.01 MB

english, 2017

4

The Pentagonal-Pyramidal Hexamethylbenzene Dication: The Many Shades of Coordination Chemistry at Carbon

Klein, Johannes E. M. N., Havenith, Remco W. A., Knizia, Gerald

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.20 MB

english, 2018

5

Explicitly correlated coupled cluster methods with pair-specific geminals

Werner, Hans-Joachim, Knizia, Gerald, Manby, Frederick R.

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 286 KB

english, 2011

6

Efficient treatment of local meta-generalized gradient density functionals via auxiliary density expansion: the density fitting (DF) J+X approximation

Bienvenu, Alyssa V., Knizia, Gerald

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 870 KB

english, 2018

7

Influence of 6-week, 6 days per week, training on pituitary function in recreational athletes.

Lehmann, M, Knizia, K, Gastmann, U, Petersen, K G, Khalaf, A N, Bauer, S, Kerp, L, Keul, J

Journal:

British Journal of Sports Medicine

Year:

1993

Language:

english

File:

PDF, 1.22 MB

english, 1993

8

Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory

Knizia, Gerald, Chan, Garnet Kin-Lic

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 310 KB

english, 2012

9

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

Rauhut, Guntram, Knizia, Gerald, Werner, Hans-Joachim

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 145 KB

english, 2009

10

Elektronenfluss in Reaktionsmechanismen - enthüllt aus quantenmechanischen Grundprinzipien

Knizia, Gerald, Klein, Johannes E. M. N.

Journal:

Angewandte Chemie

Year:

2015

Language:

german

File:

PDF, 3.00 MB

german, 2015

11

Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory

Knizia, Gerald, Chan, Garnet Kin-Lic

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 285 KB

english, 2013

12

Determining the Numerical Stability of Quantum Chemistry Algorithms

Knizia, Gerald, Li, Wenbin, Simon, Sven, Werner, Hans-Joachim

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.02 MB

english, 2011

13

GENERALIZED ABSOLUTELY CONTINUOUS INTERVAL FUNCTIONS AND MULTI-DIMENSIONAL PERRON INTEGRATION

Jurkat, W.B., Knizia, R.W.

Journal:

Analysis (Oldenbourg Wissenschaftsverlag)

Year:

1992

Language:

english

File:

PDF, 315 KB

english, 1992

14

Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory

Sharma, Sandeep, Knizia, Gerald, Guo, Sheng, Alavi, Ali

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.70 MB

english, 2017

15

Fragmentation behavior of DOTA complexes under different activation conditions

Beck, Sebastian, Trog, Sabrina, Knizia, Sarah, Linscheid, Michael W.

Journal:

Journal of Mass Spectrometry

Year:

2017

Language:

english

File:

PDF, 952 KB

english, 2017

16

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

Győrffy, Werner, Knizia, Gerald, Werner, Hans-Joachim

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 605 KB

english, 2017

17

Mutations at the Serine Hydroxymethyltransferase Impact Its Interaction with a Soluble NSF Attachment Protein and a Pathogenesis-Related Protein in Soybean

Lakhssassi, Naoufal, Piya, Sarbottam, Knizia, Dounya, El Baze, Abdelhalim, Cullen, Mallory A., Meksem, Jonas, Lakhssassi, Aicha, Hewezi, Tarek, Meksem, Khalid

Journal:

Year:

2020

File:

PDF, 9.58 MB

2020

18

The high temperature reactor - an important tool in meeting the challenge of world energy supply

Klaus Knizia, Dietrich Schwarz

Journal:

Nuclear Engineering and Design

Year:

1988

Language:

english

File:

PDF, 448 KB

english, 1988

19

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner, Peter J. Knowles, Gerald Knizia, Frederick R. Manby, Martin Schütz

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2012

Language:

english

File:

PDF, 370 KB

english, 2012

20

Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors

Werner, Hans-Joachim, Knizia, Gerald, Krause, Christine, Schwilk, Max, Dornbach, Mark

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 2.15 MB

english, 2015

21

Potential-Controlled Chromatography of Short-Chain Carboxylic Acids

M. W. Knizia, K. Vuorilehto, J. Schrader, D. Sell

Journal:

Electroanalysis

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

22

Zu den stabilisierenden Effekten in Carbengoldkomplexen

Nunes dos Santos Comprido, Laura, Klein, Johannes E. M. N., Knizia, Gerald, Kästner, Johannes, Hashmi, A. Stephen K.

Journal:

Angewandte Chemie

Year:

2015

File:

PDF, 3.47 MB

2015

23

Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand

Ching, Wei-Min, Zhou, Ang, Klein, Johannes E. M. N., Fan, Ruixi, Knizia, Gerald, Cramer, Christopher J., Guo, Yisong, Que, Lawrence

Journal:

Inorganic Chemistry

Year:

2017

Language:

english

File:

PDF, 2.93 MB

english, 2017

24

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

Hill, J. Grant, Peterson, Kirk A., Knizia, Gerald, Werner, Hans-Joachim

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 690 KB

english, 2009

25

Explicitly correlated multireference configuration interaction: MRCI-F12

Shiozaki, Toru, Knizia, Gerald, Werner, Hans-Joachim

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 529 KB

english, 2011

26

Fast evaluation of two-center integrals over Gaussian charge distributions and Gaussian orbitals with general interaction kernels

Peels, Mieke, Knizia, Gerald

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 1.37 MB

2020

27

The Electronic Ground State of [Fe(CO) 3 (NO)] − : A Spectroscopic and Theoretical Study

Klein, Johannes E. M. N., Miehlich, Burkhard, Holzwarth, Michael S., Bauer, Matthias, Milek, Magdalena, Khusniyarov, Marat M., Knizia, Gerald, Werner, Hans-Joachim, Plietker, Bernd

Journal:

Angewandte Chemie International Edition

Year:

2014

Language:

english

File:

PDF, 1.29 MB

english, 2014

28

Fe or FeNO Catalysis? A Quantum Chemical Investigation of the [Fe(CO) 3 (NO)] − -Catalyzed Cloke-Wilson Rearrangement

Klein, Johannes E. M. N., Knizia, Gerald, Miehlich, Burkhard, Kästner, Johannes, Plietker, Bernd

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 906 KB

english, 2014

29

σ-Noninnocence Masked Phenyl Cation Transfer at Formal Ni(IV)

Steen, Jelte S., Knizia, Gerald, Klein, Johannes E. M. N.

Journal:

Angewandte Chemie International Edition

Year:

2019

File:

PDF, 1.42 MB

2019

30

Isolde Karle: Der Pfarrberuf als Profession. Eine Berufstheorie im Kontext der modernen Gesellschaft

Friedemann Knizia

Journal:

Organisationsberatung, Supervision, Coaching

Year:

2003

Language:

german

File:

PDF, 63 KB

german, 2003

31

Gold(I) Vinylidene Complexes as Reactive Intermediates and Their Tendency to π-Backbond

Nunes dos Santos Comprido, Laura, Klein, Johannes E. M. N., Knizia, Gerald, Kästner, Johannes, Hashmi, A. Stephen K.

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 1.59 MB

english, 2016

32

Explicitly correlated RMP2 for high-spin open-shell reference states

Knizia, Gerald, Werner, Hans-Joachim

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 917 KB

english, 2008

33

Analytical energy gradients for second-order multireference perturbation theory using density fitting

Győrffy, Werner, Shiozaki, Toru, Knizia, Gerald, Werner, Hans-Joachim

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 743 KB

english, 2013

34

σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal Ni IV

Steen, Jelte S., Knizia, Gerald, Klein, Johannes E. M. N.

Journal:

Angewandte Chemie

Year:

2019

File:

PDF, 3.55 MB

2019

35

Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model

Chen, Qiaoni, Booth, George H., Sharma, Sandeep, Knizia, Gerald, Chan, Garnet Kin-Lic

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 569 KB

english, 2014

36

Epoxidation of Alkenes by Peracids: From Textbook Mechanisms to a Quantum Mechanically Derived Curly‐Arrow Depiction

Klein, Johannes E. M. N., Knizia, Gerald, Rzepa, Henry S.

Journal:

Year:

2019

File:

PDF, 2.31 MB

2019

37

A simple and efficient CCSD(T)-F12 approximation

Adler, Thomas B., Knizia, Gerald, Werner, Hans-Joachim

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 368 KB

english, 2007

38

Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)

Werner, Hans-Joachim, Knizia, Gerald, Adler, Thomas B., Marchetti, Oliver

Journal:

Zeitschrift für Physikalische Chemie

Year:

2010

Language:

english

File:

PDF, 486 KB

english, 2010

39

Automated construction of molecular active spaces from atomic valence orbitals

Sayfutyarova, Elvira R., Sun, Qiming, Chan, Garnet Kin-Lic, Knizia, Gerald

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 4.49 MB

english, 2017

40

C(sp³)-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?

Klein, Johannes E. M. N., Knizia, Gerald, Nunes dos Santos Comprido, Laura, Kästner, Johannes, Hashmi, A. Stephen K.

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 1.79 MB

english, 2017

41

LC–ELISA as a contribution to the assessment of matrix effects with environmental water samples in an immunoassay for estrone (E1)

Hoffmann, Holger, Knizia, Christian, Kuhne, Maren, Panne, Ulrich, Schneider, Rudolf J.

Journal:

Accreditation and Quality Assurance

Year:

2018

Language:

english

File:

PDF, 2.63 MB

english, 2018

42

Development of a Preclinical Orthotopic Xenograft Model of Ewing Sarcoma and Other Human Malignant Bone Disease Using Advanced In Vivo Imaging

Vormoor, Britta, Knizia, Henrike K., Batey, Michael A., Almeida, Gilberto S., Wilson, Ian, Dildey, Petra, Sharma, Abhishek, Blair, Helen, Hide, I. Geoff, Heidenreich, Olaf, Vormoor, Josef, Maxwell, Ro

Journal:

Year:

2014

Language:

english

File:

PDF, 16.87 MB

english, 2014

43

σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal Ni IV

Steen, Jelte S., Knizia, Gerald, Klein, Johannes E. M. N.

Journal:

Angewandte Chemie

Year:

2019

Language:

english

File:

PDF, 3.55 MB

english, 2019

44

cPCET vs. HAT: A Direct Theoretical Method for Distinguishing X-H Bond Activation Mechanisms

Klein, Johannes E. M. N., Knizia, Gerald

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 1.32 MB

english, 2018

45

Cover Feature: Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects (ChemPhysChem 13/2019)

Sorbelli, Diego, Nunes dos Santos Comprido, Laura, Knizia, Gerald, Hashmi, A. Stephen K., Belpassi, Leonardo, Belanzoni, Paola, Klein, Johannes E. M. N.

Journal:

Year:

2019

File:

PDF, 905 KB

2019

46

Zugänge eröffnen, Verstehen ermöglichen

Friedemann Knizia

Journal:

Organisationsberatung, Supervision, Coaching

Year:

2003

Language:

german

File:

PDF, 223 KB

german, 2003

47

A new internally contracted multi-reference configuration interaction method

Shamasundar, K. R., Knizia, Gerald, Werner, Hans-Joachim

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 700 KB

english, 2011

48

Zu den stabilisierenden Effekten in Carbengoldkomplexen

Nunes dos Santos Comprido, Laura, Klein, Johannes E. M. N., Knizia, Gerald, Kästner, Johannes, Hashmi, A. Stephen K.

Journal:

Angewandte Chemie

Year:

2015

File:

PDF, 3.47 MB

2015

49

cPCET vs. HAT: A Direct Theoretical Method for Distinguishing X-H Bond Activation Mechanisms

Klein, Johannes E. M. N., Knizia, Gerald

Journal:

Angewandte Chemie

Year:

2018

Language:

english

File:

PDF, 1.32 MB

english, 2018

50

Visualizing Complex-Valued Molecular Orbitals

Al-Saadon, Rachael, Shiozaki, Toru, Knizia, Gerald

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 1.35 MB

english, 2019

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