A Comparative Study of Molecular Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of Some Antiplatelet Drugs

por Remko, Milan, Remková, Anna, Broer, Ria
Publicado 2016

Theoretical Study of Molecular Structure and Physicochemical Properties of Novel Factor Xa Inhibitors and Dual Factor Xa and Factor IIa Inhibitors

por Remko, Milan, Remková, Anna, Broer, Ria
Publicado 2016

Effect of metal Ions (Ni(2+), Cu(2+) and Zn(2+)) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms

por Remko, Milan, Fitz, Daniel, Broer, Ria, Rode, Bernd Michael
Publicado 2011

Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells

por Izquierdo, Maria A., Broer, Ria, Havenith, Remco W. A.
Publicado 2019

Understanding Trends in Molecular Bond Angles

por Linker, Gerrit-Jan, van Duijnen, Piet Th., Broer, Ria
Publicado 2020

How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence

por Sami, Selim, Alessandri, Riccardo, Broer, Ria, Havenith, Remco W. A.
Publicado 2020

Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction

por Kathir, R. K., de Graaf, Coen, Broer, Ria, Havenith, Remco W. A.
Publicado 2020

Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study

por Sami, Selim, Haase, Pi A.B., Alessandri, Riccardo, Broer, Ria, Havenith, Remco W.A.
Publicado 2018

Q-Force: Quantum Mechanically Augmented Molecular Force Fields

por Sami, Selim, Menger, Maximilian F.S.J, Faraji, Shirin, Broer, Ria, Havenith, Remco W. A.
Publicado 2021

Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N‐Heterocyclic Carbene Complexes

por Izquierdo, Maria A., Tarantelli, Francesco, Broer, Ria, Bistoni, Giovanni, Belpassi, Leonardo, Havenith, Remco W. A.
Publicado 2020

Strategies for Enhancing the Dielectric Constant of Organic Materials

por Sami, Selim, Alessandri, Riccardo, W. Wijaya, Jeff B., Grünewald, Fabian, de Vries, Alex H., Marrink, Siewert J., Broer, Ria, Havenith, Remco W. A.
Publicado 2022

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

por Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland
Publicado 2023