A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born–Oppenheimer formulation of molecular quantum systems von Kovyrshin, Arseny, Skogh, Mårten, Broo, Anders, Mensa, Stefano, Sahin, Emre, Crain, Jason, Tavernelli, Ivano

Volltext

Enabling the use of digital calibration certificates in industrial calibration management systems von Mustapää, Tuukka, Koskinen, Sami, Sundfors, Mikael, Jonsson, Joakim, Riska, Kennet, Löytynoja, Lasse, Broo, Jan-Anders

Volltext

A Theoretical Investigation of the Physical Reason for the Very Different Luminescence Properties of the Two Isomers Adenine and 2-Aminopurine von Broo, Anders

Volltext

Use of Small-Molecule Crystal Structures To Address Solubility in a Novel Series of G Protein Coupled Receptor 119 Agonists: Optimization of a Lead and in Vivo Evaluation von Scott, James S, Birch, Alan M, Brocklehurst, Katy J, Broo, Anders, Brown, Hayley S, Butlin, Roger J, Clarke, David S, Davidsson, Öjvind, Ertan, Anne, Goldberg, Kristin, Groombridge, Sam D, Hudson, Julian A, Laber, David, Leach, Andrew G, MacFaul, Philip A, McKerrecher, Darren, Pickup, Adrian, Schofield, Paul, Svensson, Per H, Sörme, Pernilla, Teague, Joanne

Volltext

Prediction of Drug Candidates' Sensitivity Toward Autoxidation: Computational Estimation of C-H Dissociation Energies of Carbon-Centered Radicals von Andersson, Thomas, Broo, Anders, Evertsson, Emma

Volltext

Why Do Some Molecules Form Hydrates or Solvates? von Boothroyd, Simon, Kerridge, Andy, Broo, Anders, Buttar, David, Anwar, Jamshed

Volltext

Solubility prediction from first principles: a density of states approach von Boothroyd, Simon, Kerridge, Andy, Broo, Anders, Buttar, David, Anwar, Jamshed

Volltext

Theoretical investigation of the mechanism of the intermolecular proton transfer in carbanion [1.1]ferrocenophane von Broo, Anders

Volltext

Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305 von Sun, GuangXu, Liu, Xuetao, Abramov, Yuriy A, Nilsson Lill, Sten O, Chang, Chao, Burger, Virginia, Broo, Anders

Volltext

Nonadiabatic Nuclear–Electron Dynamics: A Quantum Computing Approach von Kovyrshin, Arseny, Skogh, Mårten, Tornberg, Lars, Broo, Anders, Mensa, Stefano, Sahin, Emre, Symons, Benjamin C. B., Crain, Jason, Tavernelli, Ivano

Volltext

Predicting crystal form stability under real-world conditions von Firaha, Dzmitry, Liu, Yifei Michelle, van de Streek, Jacco, Sasikumar, Kiran, Dietrich, Hanno, Helfferich, Julian, Aerts, Luc, Braun, Doris E., Broo, Anders, DiPasquale, Antonio G., Lee, Alfred Y., Le Meur, Sarah, Nilsson Lill, Sten O., Lunsmann, Walter J., Mattei, Alessandra, Muglia, Pierandrea, Putra, Okky Dwichandra, Raoui, Mohamed, Reutzel-Edens, Susan M., Rome, Sandrine, Sheikh, Ahmad Y., Tkatchenko, Alexandre, Woollam, Grahame R., Neumann, Marcus A.

Volltext

Toward Accurate Post-Born–Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals von Nykänen, Anton, Miller, Aaron, Talarico, Walter, Knecht, Stefan, Kovyrshin, Arseny, Skogh, Mårten, Tornberg, Lars, Broo, Anders, Mensa, Stefano, Symons, Benjamin C. B., Sahin, Emre, Crain, Jason, Tavernelli, Ivano, Pavošević, Fabijan

Volltext

Prediction of Drug Candidates' Sensitivity Toward Autoxidation: Computational Estimation of CH Dissociation Energies of Carbon-Centered Radicals von Andersson, Thomas, Broo, Anders, Evertsson, Emma

Volltext

Does Z' equal 1 or 2? Enhanced powder NMR crystallography verification of a disordered room temperature crystal structure of a p38 inhibitor for chronic obstructive pulmonary disea... von Widdifield, Cory M, Nilsson Lill, Sten O, Broo, Anders, Lindkvist, Maria, Pettersen, Anna, Svensk Ankarberg, Anna, Aldred, Peter, Schantz, Staffan, Emsley, Lyndon

Volltext

The Global Characterisation of a Drug-Dendrimer Conjugate - PEGylated poly-lysine Dendrimer von Akhtar, Nadim, Ashford, Marianne B., Beer, Louisa, Bowes, Alex, Bristow, Tony, Broo, Anders, Buttar, David, Coombes, Steve, Cross, Rebecca, Eriksson, Emma, Guilbaud, Jean-Baptiste, Holman, Stephen W., Hughes, Leslie P., Jackman, Mark, Lawrence, M. Jayne, Lee, Jessica, Li, Weimin, Linke, Rebecca, Mahmoudi, Najet, McCormick, Marc, MacMillan, Bryce, Newling, Ben, Ngeny, Maryann, Patterson, Claire, Poulton, Andy, Ray, Andrew, Sanderson, Natalie, Sonzini, Silvia, Tang, Yayan, Treacher, Kevin E., Whittaker, Dave, Wren, Stephen

Volltext

Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor von Barnard, Trent, Tseng, Steven, Darby, James P, Bartók, Albert P, Broo, Anders, Sosso, Gabriele C

Volltext

Developing an injectable co-formulation of two antidiabetic drugs: Excipient impact on peptide aggregation and pharmacokinetic properties von Lainé, Anne-Laure, Houvenagel, Sophie, Broo, Anders, Jones, Ian, Goodman, Joanne, Corkill, Dominic, Rose, Jonathan, Coward, Sam, Sandinge, Ann-Sofie, Petrone, Marcella, Jermutus, Lutz, Santos, Ana L Gomes Dos

Volltext

Molecule VI: Sulfonimide or Sulfonamide? von Nilsson Lill, Sten O., Broo, Anders

Volltext

Experimental and Quantum Chemical Evaluations of Pyridine Oxidation Under Drug Development Stress Test Conditions von Bäcktorp, Carina, Örnskov, Eivor, Ottosson, Jenny, Evertsson, Emma, Remmelgas, Johan, Broo, Anders

Volltext

A Qualitative Method for Prediction of Amine Oxidation in Methanol and Water von Bäcktorp, Carina, Örnskov, Eivor, Evertsson, Emma, Remmelgas, Johan, Broo, Anders

Volltext