A. Broo

发表

Electronic structure of donor-spacer-acceptor molecules of potential interest for molecular electronics. IV. Geometry and device properties of P3CNQ and Q3CNQ

M. Zerner, A. Broo, 1995 .

Electronic factor in biological electron transfer systems. Role of aromatic side groups

M. Braga, S. Larsson, A. Broo, 1991 .

Characterization and improvements of presumptive molecular switch molecules

A. Broo, S. Hagen, 1992 .

Prediction of drug candidates' sensitivity toward autoxidation: computational estimation of C-H dissociation energies of carbon-centered radicals.

T. Andersson, E. Evertsson, A. Broo, 2014, Journal of pharmaceutical sciences.

A THEORETICAL INVESTIGATION OF THE PHYSICAL REASON FOR THE VERY DIFFERENT LUMINESCENCE PROPERTIES OF THE TWO ISOMERS ADENINE AND 2-AMINOPURINE

A. Broo, 1998 .

Regioselective protonation of ferrocene in superacid and formation of a CHFe bond. An experimental and theoretical study of the structure and dynamics of the ferrocenonium ion

P. Ahlberg, A. Karlsson, A. Broo, 1999 .

BASIS SET AND CORRELATION EFFECTS ON GEOMETRY OF OCTAHEDRAL SECOND-ROW TRANSITION-METAL COMPLEXES

A. Broo, 1996 .

Theoretical investigation of the mechanism of the intermolecular proton transfer in carbanion [1.1]ferrocenophane

A. Broo, 2005 .

Electronic structure of donor-spacer-acceptor molecules of potential interest for molecular electronics. III. Geometry and absorption spectrum of CH3-αP3CNQ

M. Zerner, A. Broo, 1995 .

The emission spectum of p-N,N-dimethylaminobenzonitrile

M. Zerner, A. Broo, 1994 .

Use of empirical correction terms in calculating ionization constants

J. Ulander, A. Broo, 2005 .

The global characterisation of a drug-dendrimer conjugate - PEGylated poly-lysine dendrimer.

D. Buttar, Tony W. T. Bristow, N. Mahmoudi, 2022, Journal of pharmaceutical sciences.

Developing an injectable co-formulation of two antidiabetic drugs: excipient impact on peptide aggregation and pharmacokinetic properties.

L. Jermutus, A. L. Gomes dos Santos, D. Corkill, 2020, International journal of pharmaceutics.

AB INITIO AND SEMIEMPIRICAL CALCULATIONS OF GEOMETRY AND ELECTRONIC SPECTRA OF RUTHENIUM ORGANIC COMPLEXES AND MODELING OF SPECTROSCOPIC CHANGES UPON DNA BINDING

P. Lincoln, A. Broo, 1997 .

Ab initio and semi-empirical studies of electron transfer and spectra of binuclear complexes with organic bridges

S. Larsson, A. Broo, 1992 .

Method of calculating band shape for molecular electronic spectra

Greg M. Pearl, M. C. Zerner, Anders Broo, 1998, J. Comput. Chem..

Connection between Structure, Electronic Spectrum, and Electron-Transfer Properties of Blue Copper Proteins

S. Larsson, A. Broo, L. Sjoelin, 1995 .

Diastereomeric DNA-binding geometries of intercalated ruthenium(II) trischelates probed by linear dichroism: [Ru(phen)2DPPZ]2+ and [Ru(phen)2BDPPZ]2+

B. Nordén, P. Lincoln, A. Broo, 1996 .

Experimental and Quantum Chemical Evaluations of Pyridine Oxidation Under Drug Development Stress Test Conditions.

Eivor Örnskov, E. Evertsson, J. Remmelgas, 2015, Journal of pharmaceutical sciences.

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.

Andrew G. Leach, Hayley S. Brown, D. Laber, 2012, Journal of medicinal chemistry.

The dynamics of some metal-organic and organic molecules in water solution studied by molecular mechanical and molecular dynamical methods

A. Broo, 1993 .

Ab initio MP2 and DFT calculations of geometry and solution tautomerism of purine and some purine derivatives

A. Holmen, A. Broo, 1996 .

Discovery, optimisation and in vivo evaluation of novel GPR119 agonists.

Andrew G. Leach, Hayley S. Brown, James S. Scott, 2011, Bioorganic & medicinal chemistry letters.

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 disease.

Sten O. Nilsson Lill, L. Emsley, S. N. Nilsson Lill, 2017, Physical chemistry chemical physics : PCCP.

A theoretical investigation of the solution N(7) H ⟷ N(9) H tautomerism of adenine

Anders Broo, Anders Holmén, A. Holmen, 1995 .

Calculation of electron transfer rates in proteins

S. Larsson, A. Broo, 2009 .

Electron transfer due to through-bond interactions. Study of aliphatic chains

S. Larsson, A. Broo, 1990 .

Theoretical characterization of a multifunctional electrooptical molecular device: Photochemical ring‐opening mechanism of indolinospirobenzopyran

A. Broo, 2000 .

Localization and correlation corrections in electronic interactions through single bonded hydrocarbon spacers

M. Braga, S. Larsson, A. Broo, 1991 .

A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born-Oppenheimer formulation of molecular quantum systems.

J. Crain, I. Tavernelli, A. Broo, 2023, The Journal of chemical physics.

Long distance electron transfer

S. Larsson, A. Broo, B. Källebring, 1988 .

Quantum chemical calculation of geometry, vibration spectrum, absorption and emission spectrum of p-cyano-p′-methyl thiodiphenylacetylene

A. Broo, 1994 .

Electronic structure of donor-spacer-acceptor molecules of potential interest for molecular electronics. II. Donor-σ spacer-acceptor

A. Broo, 1993 .

Electron transfer in azurin and the role of aromatic side groups of the protein

S. Larsson, A. Broo, 1991 .

Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods.

S. N. Nilsson Lill, A. Broo, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Why Do Some Molecules Form Hydrates or Solvates

D. Buttar, J. Anwar, A. Kerridge, 2018 .

Current Computational Approaches at Astrazeneca for Solid‐State and Property Predictions

S. Schantz, S. O. N. Lill, A. Broo, 2016 .

Identification of pyrazolo-pyrimidinones as GHS-R1a antagonists and inverse agonists for the treatment of obesity

Nathaniel G. Martin, Robert D. M. Davies, P. Macfaul, 2013 .

Electron transport through organic molecules with applications to molecular devices

A. Broo, 1993 .

State-of-the-art Tools for Computational Site of Metabolism Predictions: Comparative Analysis, Mechanistical Insights, and Future Applications

Lars Carlsson, Anders Broo, Ulrik Jurva, 2007, Drug metabolism reviews.

Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305

Anders Broo, Yuriy A. Abramov, Xuetao Liu, 2021 .

Solubility prediction from first principles: a density of states approach.

D. Buttar, J. Anwar, A. Kerridge, 2018, Physical chemistry chemical physics : PCCP.

Calculations of the absorption and emission spectra of p-N,N-dimethylaminobenzonitrile and analogues in solution

M. Zerner, A. Broo, 1995 .

ASSIGNMENT OF ELECTRONIC TRANSITION MOMENT DIRECTIONS OF ADENINE FROM LINEAR DICHROISM MEASUREMENTS

Anders Broo, Anders Holmen, B. Nordén, 1997 .

Ground- and Excited-State Properties of Molecular Complexes between Adenine and 2,7-Diazapyrene and Its N-Methylated Cations

B. Nordén, H. Becker, A. Broo, 1997 .

A qualitative method for prediction of amine oxidation in methanol and water.

Eivor Örnskov, E. Evertsson, J. Remmelgas, 2015, Journal of pharmaceutical sciences.

Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor

A. Bartók, G. Sosso, A. Broo, 2022, Molecular Systems Design & Engineering.

Nonadiabatic Nuclear-Electron Dynamics: A Quantum Computing Approach.

J. Crain, I. Tavernelli, L. Tornberg, 2023, Journal of Physical Chemistry Letters.