Chemistry and Pharmaceutical Sciences

Research Output 1977 2020

2020

Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of NH2− and CH3Cl

Savoo, N., Laloo, J. Z. A., Rhyman, L., Ramasami, P., Bickelhaupt, F. M. & Poater, J., 5 Feb 2020, In : Journal of Computational Chemistry. 41, 4, p. 317-327 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Solvent Effect
Nucleophiles
Solvation
Activation
Chemical activation

Aggregation induced emission of a new naphthyridine-ethynyl-gold(i) complex as a potential tool for sensing guanosine nucleotides in aqueous media

Moro, A. J., Avó, J., Malfois, M., Zaccaria, F., Fonseca Guerra, C., Caparrós, F. J., Rodríguez, L. & Lima, J. C., 7 Jan 2020, In : Dalton Transactions. 49, 1, p. 171-178 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Naphthyridines
Guanosine
Gold
Hydrogen bonds
Agglomeration

Analytics for bioactivity profiling of complex mixtures with a focus on venoms

Mladic, M., Niessen, W. M. A., Somsen, G. W. & Kool, J., 1 Jan 2020, Snake and spider toxins: methods and protocols. Humana Press Inc., p. 27-49 23 p. (Methods in Molecular Biology; vol. 2068).

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Venoms
Drug Discovery
Complex Mixtures
Biological Products
Biological Assay

A new target for an old enemy: The Cytochrome P450 system from Mycobacterium tuberculosis

Ortega Ugalde, S., 2020, 204 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals

Förster, A., Franchini, M., van Lenthe, E. & Visscher, L., 11 Feb 2020, In : Journal of chemical theory and computation. 16, 2, p. 875-891 17 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
orbitals
Molecules
Dimerization
Isomerization
self consistent fields

Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation

Rifai, E. A., Ferrario, V., Pleiss, J. & Geerke, D. P., 11 Feb 2020, In : Journal of chemical theory and computation. 16, 2, p. 1300-1310 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Solvation
Free energy
solvation
affinity
free energy
biofuel
Biofuels
air traffic
nongovernmental organization
Aviation

Discovery of N-(4-Aminobutyl)-N'-(2-methoxyethyl)guanidine as the First Selective, Nonamino Acid, Catalytic Site Inhibitor of Human Dimethylarginine Dimethylaminohydrolase-1 (hDDAH-1)

Lunk, I., Litty, F-A., Hennig, S., Vetter, I. R., Kotthaus, J., Altmann, K. S., Ott, G., Havemeyer, A., Carillo García, C., Clement, B. & Schade, D., 9 Jan 2020, In : Journal of Medicinal Chemistry. 63, 1, p. 425-432 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Guanidine
Catalytic Domain
Amidines
Acids
Prodrugs

Distortion‐Controlled Redshift of Organic Dye Molecules

Narsaria, A. K., Poater, J., Guerra, C. F., Ehlers, A. W., Hamlin, T. A., Lammertsma, K. & Bickelhaupt, F. M., 11 Feb 2020, In : Chemistry: A European Journal. 26, p. 2080-2093 14 p.

Research output: Contribution to JournalArticleAcademicpeer-review

GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra

Koenis, M. A. J., Visser, O., Visscher, L., Buma, W. J. & Nicu, V. P., 27 Jan 2020, In : Journal of chemical information and modeling. 60, 1, p. 259-267 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Graphical user interfaces
functionality
visualization
Dipole moment
Software packages

Identification of mutagenic and endocrine disrupting compounds in surface water and wastewater treatment plant effluents using high-resolution effect-directed analysis

Zwart, N., Jonker, W., Broek, R. T., de Boer, J., Somsen, G., Kool, J., Hamers, T., Houtman, C. J. & Lamoree, M. H., 1 Jan 2020, In : Water Research. 168, p. 1-9 9 p., 115204.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Water treatment
Surface waters
Wastewater treatment
Mutagens
Effluents

Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem

Gerolin, A., Grossi, J. & Gori-Giorgi, P., 1 Jan 2020, In : Journal of Chemical Theory and Computation. 16, 1, p. 488-498 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
functionals
Kinetics
Electrons
kinetics
Kinetic energy

Ligand‐Mediated Regioselective Rhodium‐Catalyzed Benzotriazole–Allene Coupling: Mechanistic Exploration and Quantum Chemical Analysis

Sergeieva, T., Hamlin, T. A., Okovytyy, S., Breit, B. & Bickelhaupt, F. M., 4 Feb 2020, In : Chemistry: A European Journal. 26, p. 2342-2348 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

NIST Interlaboratory Study on Glycosylation Analysis of Monoclonal Antibodies: Comparison of Results from Diverse Analytical Methods

De Leoz, M. L. A., Duewer, D. L., Fung, A., Liu, L., Yau, H. K., Potter, O., Staples, G. O., Furuki, K., Frenkel, R., Hu, Y., Sosic, Z., Zhang, P., Altmann, F., Gru Nwald-Grube, C., Shao, C., Zaia, J., Evers, W., Pengelley, S., Suckau, D., Wiechmann, A. & 142 othersResemann, A., Jabs, W., Beck, A., Froehlich, J. W., Huang, C., Li, Y., Liu, Y., Sun, S., Wang, Y., Seo, Y., An, H. J., Reichardt, N. C., Ruiz, J. E., Archer-Hartmann, S., Azadi, P., Bell, L., Lakos, Z., An, Y., Cipollo, J. F., Pucic-Bakovic, M., Štambuk, J., Lauc, G., Li, X., Wang, P. G., Bock, A., Hennig, R., Rapp, E., Creskey, M., Cyr, T. D., Nakano, M., Sugiyama, T., Leung, P. K. A., Link-Lenczowski, P., Jaworek, J., Yang, S., Zhang, H., Kelly, T., Klapoetke, S., Cao, R., Kim, J. Y., Lee, H. K., Lee, J. Y., Yoo, J. S., Kim, S. R., Suh, S. K., de Haan, N., Falck, D., Lageveen-Kammeijer, G. S. M., Wuhrer, M., Emery, R. J., Kozak, R. P., Liew, L. P., Royle, L., Urbanowicz, P. A., Packer, N. H., Song, X., Everest-Dass, A., Lattová, E., Cajic, S., Alagesan, K., Kolarich, D., Kasali, T., Lindo, V., Chen, Y., Goswami, K., Gau, B., Amunugama, R., Jones, R., Stroop, C. J. M., Kato, K., Yagi, H., Kondo, S., Yuen, C. T., Harazono, A., Shi, X., Magnelli, P. E., Kasper, B. T., Mahal, L., Harvey, D. J., O'Flaherty, R., Rudd, P. M., Saldova, R., Hecht, E. S., Muddiman, D. C., Kang, J., Bhoskar, P., Menard, D., Saati, A., Merle, C., Mast, S., Tep, S., Truong, J., Nishikaze, T., Sekiya, S., Shafer, A., Funaoka, S., Toyoda, M., de Vreugd, P., Caron, C., Pradhan, P., Tan, N. C., Mechref, Y., Patil, S., Rohrer, J. S., Chakrabarti, R., Dadke, D., Lahori, M., Zou, C., Cairo, C., Reiz, B., Whittal, R. M., Lebrilla, C. B., Wu, L., Guttman, A., Szigeti, M., Kremkow, B. G., Lee, K. H., Sihlbom, C., Adamczyk, B., Jin, C., Karlsson, N. G., Örnros, J., Larson, G., Nilsson, J., Meyer, B., Wiegandt, A., Komatsu, E., Perreault, H., Bodnar, E. D., Said, N., Francois, Y. N., Leize-Wagner, E., Maier, S., Zeck, A., Heck, A. J. R., Yang, Y., Haselberg, R., Yu, Y. Q., Alley, W., Leone, J. W., Yuan, H. & Stein, S. E., 1 Jan 2020, In : Molecular & cellular proteomics : MCP. 19, 1, p. 11-30 20 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Glycosylation
Monoclonal Antibodies
Polysaccharides
Northern Asia
Chemical analysis

Optimizing design and employing permeability differences to achieve flow confinement in devices for spatial multidimensional liquid chromatography

Adamopoulou, T., Deridder, S., Bos, T. S., Nawada, S., Desmet, G. & Schoenmakers, P. J., 8 Feb 2020, In : Journal of Chromatography A. 1612, p. 1-10 10 p., 460665.

Research output: Contribution to JournalArticleAcademicpeer-review

Confined flow
Liquid chromatography
Liquid Chromatography
Permeability
Equipment and Supplies

Optimizing employee creativity in the digital era: Uncovering the interactional effects of abilities, motivations, and opportunities

Cai, W., Khapova, S. N., Bossink, B., Lysova, E. & Yuan, J., 6 Feb 2020, In : International Journal of Environmental Research and Public Health. 17, 3, p. 1-19 19 p., 10.3390/ijerph17031038.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Aptitude
Creativity
Motivation
Research

Polarisable force fields: what do they add in biomolecular simulations?

Inakollu, VS. S., Geerke, D. P., Rowley, C. N. & Yu, H., 1 Apr 2020, In : Current Opinion in Structural Biology. 61, p. 182-190 9 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Molecular Conformation
Static Electricity

Real-time imaging of multivesicular body–plasma membrane fusion to quantify exosome release from single cells

Bebelman, M. P., Bun, P., Huveneers, S., van Niel, G., Pegtel, D. M. & Verweij, F. J., Jan 2020, In : Nature Protocols. 15, 1, p. 102-121 20 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Exosomes
Membrane Fusion
Fusion reactions
Multivesicular Bodies
Membranes
Open Access
Technology transfer
Education
Industry
Entrepreneurship education
Teaching

Snake Venom Gland Organoids

Post, Y., Puschhof, J., Beumer, J., Kerkkamp, H. M., de Bakker, M. A. G., Slagboom, J., de Barbanson, B., Wevers, N. R., Spijkers, X. M., Olivier, T., Kazandjian, T. D., Ainsworth, S., Iglesias, C. L., van de Wetering, W. J., Heinz, M. C., van Ineveld, R. L., van Kleef, R. G. D. M., Begthel, H., Korving, J., Bar-Ephraim, Y. E. & 11 othersGetreuer, W., Rios, A. C., Westerink, R. H. S., Snippert, H. J. G., van Oudenaarden, A., Peters, P. J., Vonk, F. J., Kool, J., Richardson, M. K., Casewell, N. R. & Clevers, H., 23 Jan 2020, In : Cell. 180, 2, p. 233-247.e21

Research output: Contribution to JournalArticleAcademicpeer-review

Organoids
Snake Venoms
Venoms
Stem cells
Tissue

Synthesis of Densely Functionalized Pyrimidouracils by Nickel(II)-Catalyzed Isocyanide Insertion

Collet, J. W., Morel, B., Lin, H. C., Roose, T. R., Mampuys, P., Orru, R. V. A., Ruijter, E. & Maes, B. U. W., 1 Jan 2020, In : Organic Letters.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
uracil
Cyanides
Nickel
Amidines
insertion

Understanding chemical reactivity using the activation strain model

Vermeeren, P., van der Lubbe, S. C. C., Guerra, C. F., Bickelhaupt, F. M. & Hamlin, T. A., 10 Jan 2020, In : Nature Protocols. 15, p. 649-667 19 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Valuing value in innovation ecosystems: How cross-sector actors overcome tensions in collaborative sustainable business model development

Oskam, I., Bossink, B. & de Man, A-P., 21 Feb 2020, In : Business and Society. p. 1-33 33 p., 10.1177/0007650320907145.

Research output: Contribution to JournalArticleAcademicpeer-review

development model
innovation
Values
sustainability
Business model

Vision of a near future: Bridging the human health–environment divide. Toward an integrated strategy to understand mechanisms across species for chemical safety assessment

Rivetti, C., Allen, T. E. H., Brown, J. B., Butler, E., Carmichael, P. L., Colbourne, J. K., Dent, M., Falciani, F., Gunnarsson, L., Gutsell, S., Harrill, J. A., Hodges, G., Jennings, P., Judson, R., Kienzler, A., Margiotta-Casaluci, L., Muller, I., Owen, S. F., Rendal, C., Russell, P. J. & 8 othersScott, S., Sewell, F., Shah, I., Sorrel, I., Viant, M. R., Westmoreland, C., White, A. & Campos, B., Feb 2020, In : Toxicology in Vitro. 62, p. 1-9 9 p., 104692.

Research output: Contribution to JournalArticleAcademicpeer-review

Chemical Safety
Risk assessment
Environmental Health
Health
Extrapolation
2019

4-(3-Aminoazetidin-1-yl)pyrimidin-2-amines as High-Affinity Non-imidazole Histamine H3 Receptor Agonists with in Vivo Central Nervous System Activity

Wágner, G., Mocking, T. A. M., Arimont, M., Provensi, G., Rani, B., Silva-Marques, B., Latacz, G., Da Costa Pereira, D., Karatzidou, C., Vischer, H. F., Wijtmans, M., Kieć-Kononowicz, K., De Esch, I. J. P. & Leurs, R., 1 Nov 2019, In : Journal of Medicinal Chemistry. 19 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Histamine H3 Receptors
Histamine Agonists
Amines
Central Nervous System
Cytochrome P-450 Enzyme System

Acetogenins: Chemoenzymatic synthesis and molecular probing of respiratory NADH-dehydrogenases

van Lint, M., 12 Sep 2019, 326 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy Calculation

Rifai, E. A., van Dijk, M., Vermeulen, N. P. E., Yanuar, A. & Geerke, D. P., 11 Sep 2019, In : Journal of Chemical Information and Modeling. p. 4018-4033 16 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Sirtuin 1
Molecular mechanics
mechanic
Free energy
Ligands

Activating Bonds: Rational Design of Iron-Based Catalysts for Cross-Coupling

Sun, X., 2019, 138 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

A decoy-receptor approach using nicotinic acetylcholine receptor mimics reveals their potential as novel therapeutics against neurotoxic snakebite

Albulescu, L. O., Kazandjian, T., Slagboom, J., Bruyneel, B., Ainsworth, S., Alsolaiss, J., Wagstaff, S. C., Whiteley, G., Harrison, R. A., Ulens, C., Kool, J. & Casewell, N. R., 30 Jul 2019, In : Frontiers in Pharmacology. 10, JULY, p. 1-15 15 p., 848.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Snake Bites
Nicotinic Receptors
Acetylcholine
Carrier Proteins
Antivenins

Advancing analytical tools and methods for bioactivity profiling of complex samples: Application to drug metabolic mixtures and snake venoms

Zietek, B. M., 2019, 221 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides across the Periodic Table

Boughlala, Z., Fonseca Guerra, C. & Bickelhaupt, F. M., 24 Oct 2019, In : Journal of Physical Chemistry A. 123, 42, p. 9137-9148 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Alkali Metals
Hydrides
alkali metals
hydrides
affinity

Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors

de Heuvel, E., Singh, A. K., Edink, E., van der Meer, T., van der Woude, M., Sadek, P., Krell-Jørgensen, M. P., van den Bergh, T., Veerman, J., Caljon, G., Kalejaiye, T. D., Wijtmans, M., Maes, L., de Koning, H. P., Jan Sterk, G., Siderius, M., de Esch, I. J. P., Brown, D. G. & Leurs, R., 18 Jun 2019, In : Bioorganic and Medicinal Chemistry. p. 1-15 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Trypanosoma brucei brucei
Phosphoric Diester Hydrolases
Parasites
Cyclic Nucleotides
Cytotoxicity

Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2)

de Heuvel, E., Singh, A. K., Boronat, P., Kooistra, A. J., van der Meer, T., Sadek, P., Blaazer, A. R., Shaner, N. C., Bindels, D. S., Caljon, G., Maes, L., Sterk, G. J., Siderius, M., Oberholzer, M., de Esch, I. J. P., Brown, D. G. & Leurs, R., 15 Sep 2019, In : Bioorganic and Medicinal Chemistry. 27, 18, p. 4013-4029 17 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Phosphodiesterase Inhibitors
Parasites
African Trypanosomiasis
Trypanosoma brucei brucei
Trypanosomiasis

A mode-of-action ontology model for safety evaluation of chemicals: Outcome of a series of workshops on repeated dose toxicity

Desprez, B., Birk, B., Blaauboer, B., Boobis, A., Carmichael, P., Cronin, M. T. D., Curie, R., Daston, G., Hubesch, B., Jennings, P., Klaric, M., Kroese, D., Mahony, C., Ouédraogo, G., Piersma, A., Richarz, A. N., Schwarz, M., van Benthem, J., van de Water, B. & Vinken, M., 1 Sep 2019, In : Toxicology in Vitro. 59, p. 44-50 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Chemical Safety
Ontology
Toxicity
Education
Cosmetics

Analysis of Arabidopsis thaliana HKT1 and Eutrema salsugineum/botschantzevii HKT1;2 Promoters in Response to Salt Stress in Athkt1:1 Mutant

Nawaz, I., Iqbal, M., Hakvoort, H. W. J., de Boer, A. H. & Schat, H., 1 Jun 2019, In : Molecular Biotechnology. 61, 6, p. 442-450 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Arabidopsis
Salts
Agricultural Crops
Cathode ray tubes
Level control

Analytical chemistry on many-center chiral compounds based on vibrational circular dichroism: Absolute configuration assignments and determination of contaminant levels

Koenis, M. A. J., Tiekink, E. H., van Raamsdonk, D. M. E., Joosten, N. U., Gooijer, S. A., Nicu, V. P., Visscher, L. & Buma, W. J., 20 Dec 2019, In : Analytica Chimica Acta. 1090, p. 100-105 6 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Dydrogesterone
Circular Dichroism
Impurities
pollutant
theoretical study

Antibodies Targeting Chemokine Receptors CXCR4 and ACKR3

Bobkov, V., Arimont, M., Zarca, A., De Groof, T. W. M., van der Woning, B., de Haard, H. & Smit, M. J., 1 Dec 2019, In : Molecular pharmacology. 96, 6, p. 753-764 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Single-Domain Antibodies
Chemokine Receptors
G-Protein-Coupled Receptors
Monoclonal Antibodies
Immunoglobulin Fragments

A Photoswitchable Agonist for the Histamine H 3 Receptor, a Prototypic Family A G-Protein-Coupled Receptor

Hauwert, N. J., Mocking, T. A. M., Da Costa Pereira, D., Lion, K., Huppelschoten, Y., Vischer, H. F., De Esch, I. J. P., Wijtmans, M. & Leurs, R., 26 Mar 2019, In : Angewandte Chemie - International Edition. 58, 14, p. 4531-4535 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Histamine Agonists
G-Protein-Coupled Receptors
Histamine
Proteins
Chemical activation

Applicability and performance of linear interaction energy based binding affinity calculation

Rifai, E. A., 2019, 183 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Application of three approaches for quantitative AOP development to renal toxicity

Zgheib, E., Gao, W., Limonciel, A., Aladjov, H., Yang, H., Tebby, C., Gayraud, G., Jennings, P., Sachana, M., Beltman, J. B. & Bois, F. Y., 1 Aug 2019, In : Computational Toxicology. 11, p. 1-13 13 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Systems Biology
Toxicity
Kidney
Chronic Renal Insufficiency
Calibration

Approximating one-matrix functionals without generalized Pauli constraints

Gritsenko, O. V. & Pernal, K., 15 Jul 2019, In : Physical Review A. 100, 1, p. 1-6 6 p., 012509.

Research output: Contribution to JournalArticleAcademicpeer-review

functionals
matrices
approximation
occupation
energy

A protocol for one-step differentiation of human induced pluripotent stem cells into mature podocytes

Murphy, C., Feifel, E., Jennings, P., Gstraunthaler, G. & Wilmes, A., 2019, Cell-Based Assays Using iPSCs for Drug Development and Testing. Mandenius, C. F. & Ross, J. (eds.). Humana Press Inc., p. 93-99 7 p. (Methods in Molecular Biology; vol. 1994).

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Induced Pluripotent Stem Cells
Podocytes
Glomerular Filtration Barrier
Cell Culture Techniques
Epithelial Cells

A toolbox of molecular photoswitches to modulate the CXCR3 chemokine receptor with light

Gómez-Santacana, X., De Munnik, S. M., Mocking, T. A. M., Hauwert, N. J., Sun, S., Vijayachandran, P., De Esch, I. J. P., Vischer, H. F., Wijtmans, M. & Leurs, R., 23 Oct 2019, In : Beilstein Journal of Organic Chemistry. 15, p. 2509-2523 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Chemokine Receptors
Switches
Ligands
Halogens
Chemokines

Atypical chemokine receptor 3 (ACKR3): A comprehensive overview of its expression and potential roles in the immune system

Koenen, J., Bachelerie, F., Balabanian, K., Schlecht-Louf, G. & Gallego, C., 1 Dec 2019, In : Molecular pharmacology. 96, 6, p. 809-818 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Chemokine Receptors
Immune System
CXC Chemokines
Ligands
Inflammation

Automated partial atomic charge assignment for drug-like molecules: A fast knapsack approach

Engler, M. S., Caron, B., Veen, L., Geerke, D. P., Mark, A. E. & Klau, G. W., 5 Feb 2019, In : Algorithms for Molecular Biology. 14, 1, p. 1-10 10 p., 1.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Knapsack
Drugs
Assignment
Charge
Molecules

A Variational Approach to London Dispersion Interactions without Density Distortion

Kooi, D. P. & Gori-Giorgi, P., 4 Apr 2019, In : Journal of Physical Chemistry Letters. 10, 7, p. 1537-1541 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Monomers
Atoms
monomers
interactions
Wave functions

Base Metal Catalyzed Isocyanide Insertions

Collet, J. W., Roose, T. R., Ruijter, E., Maes, B. U. W. & Orru, R. V. A., 9 Jul 2019, In : Angewandte Chemie - International Edition. 20 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Cyanides
Metals
Transition metals
Nucleophiles
Organometallics

Bioactivity Profiling of Small-Volume Samples by Nano Liquid Chromatography Coupled to Microarray Bioassaying Using High-Resolution Fractionation

Zietek, B. M., Still, K. B. M., Jaschusch, K., Bruyneel, B., Ariese, F., Brouwer, T. J. F., Luger, M., Limburg, R. J., Rosier, J. C., V Iperen, D. J., Casewell, N. R., Somsen, G. W. & Kool, J., 20 Aug 2019, In : Analytical Chemistry. 91, 16, p. 10458-10466 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Bioassay
Liquid chromatography
Microarrays
Fractionation
Bioactivity
Open Access
Histamine H3 Receptors
histamines
Bioluminescence
bioluminescence
Energy Transfer

Calculating energy derivatives for quantum chemistry on a quantum computer

O’Brien, T. E., Senjean, B., Sagastizabal, R., Bonet-Monroig, X., Dutkiewicz, A., Buda, F., DiCarlo, L. & Visscher, L., 1 Dec 2019, In : npj Quantum Information. 5, 1, 113.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Quantum chemistry
Quantum computers
quantum computers
quantum chemistry
Bond length