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1

From desktop to benchtop with automated computational workflows for computer-aided design in asymmetric catalysis

Burai Patrascu, Mihai, Pottel, Joshua, Pinus, Sharon, Bezanson, Michelle, Norrby, Per-Ola, Moitessier, Nicolas

Journal:

Nature Catalysis

Year:

2020

File:

PDF, 2.39 MB

2020

2

Role of the Base in Buchwald–Hartwig Amination

Sunesson, Ylva, Limé, Elaine, Nilsson Lill, Sten O., Meadows, Rebecca E., Norrby, Per-Ola

Journal:

Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 559 KB

english, 2014

3

Rapid virtual screening of enantioselective catalysts using CatVS

Rosales, Anthony R., Wahlers, Jessica, Limé, Elaine, Meadows, Rebecca E., Leslie, Kevin W., Savin, Rhona, Bell, Fiona, Hansen, Eric, Helquist, Paul, Munday, Rachel H., Wiest, Olaf, Norrby, Per-Ola

Journal:

Nature Catalysis

Year:

2018

Language:

english

File:

PDF, 1.52 MB

english, 2018

4

Applications of Quantum Chemistry in Pharmaceutical Process Development: Current State and Opportunities

Lam, Yu-hong, Abramov, Yuriy A., Ananthula, Ravi, Elward, Jennifer, Hilden, Lori, Nilsson-Lill, Sten, Norrby, Per-Ola, Ramirez, Antonio, Sherer, Edward C., Mustakis, Jason, Tanoury, Gerald Joseph

Journal:

Organic Process Research & Development

Year:

2020

File:

PDF, 703 KB

2020

5

Deriving force field parameters for coordination complexes

Per-Ola Norrby, Peter Brandt

Journal:

Coordination Chemistry Reviews

Year:

2001

Language:

english

File:

PDF, 179 KB

english, 2001

6

Alkylation with Oxalic Esters. Scope and mechanism

Jan Bergman, Per-Ola Norrby, Peter Sand

Journal:

Year:

1990

Language:

english

File:

PDF, 684 KB

english, 1990

7

Structure-Based Rationale for Selectivity in the Asymmetric Allylic Alkylation of Cycloalkenyl Esters Employing the Trost ‘Standard Ligand’ (TSL): Isolation, Analysis and Alkylation of the Monomeric form of the Cationic η 3 -Cyclohexenyl Complex [(η 3 - c -C 6 H 9 )Pd(TSL)] +

Butts, Craig P., Filali, Emane, Lloyd-Jones, Guy C., Norrby, Per-Ola, Sale, David A., Schramm, York

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 4.65 MB

english, 2009

8

Rationalization of Product Selectivities in Asymmetric Horner−Wadsworth−Emmons Reactions by Use of a New Method for Transition-State Modeling

Norrby, Per-Ola, Brandt, Peter, Rein, Tobias

Journal:

Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 109 KB

english, 1999

9

Selective stabilization of the anti isomer of (.eta.3-allyl)palladium and -platinum complexes

Sjoegren, Magnus, Hansson, Sverker, Norrby, Per Ola, Aakermark, Bjoern, Cucciolito, Maria Elena, Vitagliano, Aldo

Journal:

Organometallics

Year:

1992

Language:

english

File:

PDF, 2.05 MB

english, 1992

10

Toward an Understanding of the High Enantioselectivity in the Osmium-Catalyzed Asymmetric Dihydroxylation. 2. A Qualitative Molecular Mechanics Approach

Norrby, Per-Ola, Kolb, Hartmuth C., Sharpless, K. Barry

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 2.42 MB

english, 1994

11

New insights into the mechanism of iron-catalyzed cross-coupling reactions

Bekhradnia, Ahmadreza, Norrby, Per-Ola

Journal:

Dalton Transactions

Year:

2015

Language:

english

File:

PDF, 524 KB

english, 2015

12

An Intramolecular Heck Reaction that Prefers a 5- endo - to a 6- exo - trig Cyclization Pathway

Vital, Paulo, Norrby, Per-Ola, Tanner, David

Journal:

Year:

2006

Language:

english

File:

PDF, 87 KB

english, 2006

13

Prediction of Stereochemistry using Q2MM

Hansen, Eric, Rosales, Anthony R., Tutkowski, Brandon, Norrby, Per-Ola, Wiest, Olaf

Journal:

Accounts of Chemical Research

Year:

2016

Language:

english

File:

PDF, 2.05 MB

english, 2016

14

Revisiting the Stereodetermining Step in Enantioselective Iridium-Catalyzed Imine Hydrogenation

Tutkowski, Brandon, Kerdphon, Sutthichat, Lime, Elaine, Helquist, Paul, Andersson, Pher G., Norrby, Per-Ola, Wiest, Olaf

Journal:

Year:

2017

Language:

english

File:

PDF, 784 KB

english, 2017

15

Computational prediction of chemical reactions: current status and outlook

Engkvist, Ola, Norrby, Per-Ola, Selmi, Nidhal, Lam, Yu-hong, Peng, Zhengwei, Sherer, Edward C., Amberg, Willi, Erhard, Thomas, Smyth, Lynette A.

Journal:

Drug Discovery Today

Year:

2018

Language:

english

File:

PDF, 1.03 MB

english, 2018

16

Degradation caused by incompatibility between sodium stearyl fumarate (PRUV) and AZD7986 in the drug product

Ludvigsson, Jufang Wu, Wikström, Håkan, Andersson, Thomas, Norrby, Per-Ola

Journal:

Journal of Pharmaceutical and Biomedical Analysis

Year:

2018

Language:

english

File:

PDF, 711 KB

english, 2018

17

Application of Q2MM to Predictions in Stereoselective Synthesis

Rosales, Anthony R., Quinn, Taylor R, Wahlers, Jessica, Tomberg, Anna, Zhang, Xin, Helquist, Paul, Wiest, Olaf, Norrby, Per-Ola

Journal:

Chemical Communications

Year:

2018

Language:

english

File:

PDF, 1.61 MB

english, 2018

18

A Predictive Tool for Electrophilic Aromatic Substitutions Using Machine Learning

Tomberg, Anna, Johansson, Magnus J., Norrby, Per-Ola

Journal:

Journal of Organic Chemistry

Year:

2018

Language:

english

File:

PDF, 752 KB

english, 2018

19

Holistic models of reaction selectivity

Norrby, Per-Ola

Journal:

Year:

2019

Language:

english

File:

PDF, 170 KB

english, 2019

20

Holistic models of reaction selectivity

Norrby, Per-Ola

Journal:

Year:

2019

File:

PDF, 170 KB

2019

21

Synthetic and mechanistic studies in enantioselective allylic substitutions catalysed by palladium complexes of a modular class of axially chiral quinazoline-containing ligands

Carroll, Anne-Marie, McCarthy, Mary, Lacey, Patrick M., Saunders, Cormac P., Connolly, David J., Farrell, Annette, Rokade, Balaji V., Goddard, Richard, Fristrup, Peter, Norrby, Per-Ola, Guiry, Patrick

Journal:

Year:

2019

Language:

english

File:

PDF, 1.27 MB

english, 2019

22

A comparison of conformational energies calculated by several molecular mechanics methods

Gundertofte, Klaus, Liljefors, Tommy, Norrby, Per-ola, Pettersson, Ingrid

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 1.48 MB

english, 1996

23

Automated molecular mechanics parameterization with simultaneous utilization of experimental and quantum mechanical data

Per-Ola Norrby, Tommy Liljefors

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 273 KB

english, 1998

24

A Solvated Transition State for the Nucleophilic Attack on Cationic η3-Allylpalladium Complexes

Helena Hagelin, Björn Åkermark, Per-Ola Norrby

Journal:

Chemistry - A European Journal

Year:

1999

Language:

english

File:

PDF, 186 KB

english, 1999

25

Racemic Compound Formation versus Conglomerate Formation with [M(bpy)3](PF6)2 (M = Ni, Zn, Ru); Lattice Energy Minimisations and Implications for Structure Prediction

Josef Breu, Holger Domel, Per-Ola Norrby

Journal:

European Journal of Inorganic Chemistry

Year:

2000

Language:

english

File:

PDF, 339 KB

english, 2000

26

On the Mechanism of the Copper-Catalyzed Cyclopropanation Reaction

Torben Rasmussen, Jakob F. Jensen, Niels Østergaard, David Tanner, Tom Ziegler, Per-Ola Norrby

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 235 KB

english, 2002

27

Experimental Evidence for Multiple Oxidation Pathways in the (salen)Mn-Catalyzed Epoxidation of Alkenes

Christian Linde, Nordine Koliaï, Per-Ola Norrby, Björn Åkermark

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 110 KB

english, 2002

28

Chromium–Salen-Mediated Alkene Epoxidation: A Theoretical and Experimental Study Indicates the Importance of Spin-Surface Crossing and the Presence of a Discrete Intermediate

Peter Brandt, Per-Ola Norrby, Adrian M. Daly, Declan G. Gilheany

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 183 KB

english, 2002

29

Computational Investigation of the Role of Fluoride in Tamao Oxidations

Mary M. Mader, Per-Ola Norrby

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 115 KB

english, 2002

30

Memory Effects in Palladium-Catalyzed Allylic Alkylations of 2-Cyclohexen-1-yl Acetate

Nina Svensen, Peter Fristrup, David Tanner, Per-Ola Norrby

Journal:

Advanced Synthesis & Catalysis

Year:

2007

Language:

english

File:

PDF, 422 KB

english, 2007

31

Low Temperature Studies of Iron-Catalyzed Cross-Coupling of Alkyl Grignard Reagents with Aryl Electrophiles

Jonatan Kleimark, Per-Fredrik Larsson, Parisa Emamy, Anna Hedström, Per-Ola Norrby

Journal:

Advanced Synthesis & Catalysis

Year:

2012

Language:

english

File:

PDF, 441 KB

english, 2012

32

Gibt es eine radikalische Zwischenstufe bei der Mangan(salen)-katalysierten Epoxidierung von Alkenen?

Christian Linde, Moritz Arnold, Prof. Dr. Per-Ola Norrby, Prof. Dr. Björn Åkermark

Journal:

Angewandte Chemie

Year:

1997

Language:

german

File:

PDF, 269 KB

german, 1997

33

Phenyl versus Ethyl Transfer in the Addition of Organozinc Reagents to Aldehydes: A Theoretical Study

Jens Rudolph, Torben Rasmussen, Carsten Bolm, Per-Ola Norrby

Journal:

Angewandte Chemie

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

34

Heck Coupling with Nonactivated Alkenyl Tosylates and Phosphates: Examples of Effective 1,2-Migrations of the Alkenyl Palladium(II) Intermediates

Anders L. Hansen, Jean-Philippe Ebran, Mårten Ahlquist, Per-Ola Norrby, Troels Skrydstrup

Journal:

Angewandte Chemie

Year:

2006

Language:

english

File:

PDF, 139 KB

english, 2006

35

Copper-Catalyzed Cross-Couplings with Part-per-Million Catalyst Loadings

Per-Fredrik Larsson, Arkaitz Correa, Monica Carril, Per-Ola Norrby, Carsten Bolm

Journal:

Angewandte Chemie

Year:

2009

Language:

english

File:

PDF, 302 KB

english, 2009

36

Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]

Dr. Mårten S. G. Ahlquist, Prof. Dr. Per-Ola Norrby

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 319 KB

english, 2011

37

Is There a Radical Intermediate in the (salen)Mn-Catalyzed Epoxidation of Alkenes?

Christian Linde, Moritz Arnold, Prof. Dr. Björn Åkermark, Prof. Dr. Per-Ola Norrby

Journal:

Angewandte Chemie International Edition

Year:

1997

Language:

english

File:

PDF, 379 KB

english, 1997

38

Phenyl versus Ethyl Transfer in the Addition of Organozinc Reagents to Aldehydes: A Theoretical Study

Jens Rudolph, Torben Rasmussen, Carsten Bolm, Per-Ola Norrby

Journal:

Angewandte Chemie International Edition

Year:

2003

Language:

english

File:

PDF, 118 KB

english, 2003

39

Heck Coupling with Nonactivated Alkenyl Tosylates and Phosphates: Examples of Effective 1,2-Migrations of the Alkenyl Palladium(II) Intermediates

Anders L. Hansen, Jean-Philippe Ebran, Mårten Ahlquist, Per-Ola Norrby, Troels Skrydstrup

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 140 KB

english, 2006

40

Copper-Catalyzed Cross-Couplings with Part-per-Million Catalyst Loadings

Per-Fredrik Larsson, Arkaitz Correa, Monica Carril, Per-Ola Norrby, Carsten Bolm

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 302 KB

english, 2009

41

Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]

Dr. Mårten S. G. Ahlquist, Prof. Dr. Per-Ola Norrby

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 301 KB

english, 2011

42

Studies of Allylic Substitution Catalysed by a Palladium Complex of a C2-Symmetric Bis(aziridine): Preparation and NMR Spectroscopic Investigation of a Chiral π-Allyl Species

Dr. Pher G. Andersson, Adrian Harden, Dr. David Tanner, Dr. Per-Ola Norrby

Journal:

Chemistry - A European Journal

Year:

1995

Language:

english

File:

PDF, 479 KB

english, 1995

43

Conformational Preference of 2-(Halomethyl)- and 2-(Oxymethyl)Pyridines: Microwave Spectrum, Ab Initio, and MM3 Studies of 2-(Fluoromethyl)Pyridine

Prof. Christina Moberg, Dr. Hans Adolfsson, Dr. Kenneth Wärnmark, Dr. Per-Ola Norrby, Dr. Karl-Magnus Marstokk, Prof. Harald Møllendal

Journal:

Chemistry - A European Journal

Year:

1996

Language:

english

File:

PDF, 797 KB

english, 1996

44

Structure Investigation of TiIV-BODOLates Involved in the Catalytic Asymmetric Reduction of Ketones Using Catecholborane

Ian Sarvary, Per-Ola Norrby, Torbjörn Frejd

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 230 KB

english, 2004

45

An Experimental and Theoretical Study of the Mechanism of Stannylcupration of α,β-Acetylenic Ketones and Esters

Mårten Ahlquist, Thomas E. Nielsen, Sebastian Le Quement, David Tanner, Per-Ola Norrby

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 354 KB

english, 2006

46

Deconvoluting the Memory Effect in Pd-Catalyzed Allylic Alkylation: Effect of Leaving Group and Added Chloride

Peter Fristrup, Thomas Jensen, Jakob Hoppe, Per-Ola Norrby

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 149 KB

english, 2006

47

Acid-Catalyzed Nucleophilic Aromatic Substitution: Experimental and Theoretical Exploration of a Multistep Mechanism

Mårten Jacobsson, Jonas Oxgaard, Carl-Olof Abrahamsson, Per-Ola Norrby, William A. Goddard III, Ulf Ellervik

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 459 KB

english, 2008

48

Mechanisms of Air Oxidation of Ethoxylated Surfactants—Computational Estimations of Energies and Reaction Behaviors

Carina Bäcktorp, Anna Börje, J. Lars G. Nilsson, Ann-Therese Karlberg, Per-Ola Norrby, Gunnar Nyman

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 212 KB

english, 2008

49

α-Arylation by Rearrangement: On the Reaction of Enolates with Diaryliodonium Salts

Per-Ola Norrby, Tue B. Petersen, Marcin Bielawski, Berit Olofsson

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 220 KB

english, 2010

50

DFT Investigation of the Palladium-Catalyzed Ene–Yne Coupling

Signe Teuber Henriksen, David Tanner, Troels Skrydstrup, Per-Ola Norrby

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 461 KB

english, 2010