Results 31 to 40 of about 256,961 (259)

Special Collection: Computational Chemistry [PDF]

, 2019
Chemists know well the value of an experimental or a theoretical result, but what is the value of a computational result? Simulation is neither theory nor experience, nor a mere calculation tool, but a genuine way of approaching reality that is ...
De Proft, Frank, Frank De Proft, Bickelhaupt, F.M., Solà, Miquel, Bickelhaupt, F. Matthias, Miquel Solà, F. Matthias Bickelhaupt, Solà i Puig, Miquel   +7 more
core   +1 more source

Symmetry in Quantum and Computational Chemistry: Volume 2 [PDF]

, 2023
The problem of symmetry in quantum and computational chemistry is a paradigm of development in this field of knowledge [...
Alexander S. Novikov
core   +1 more source

From absolute potentials to a generalized computational standard hydrogen electrode for aqueous and non-aqueous solvents [PDF]

, 2021
Calculations were performed at the Chalmers Centre for Computational Science and Engineering (C3SE) and the Finnish IT centre for science (CSC). M. B. and K. L. acknowledge financial support from the Jane and Aatos Erkko Foundation through the “Renewable
Busch, M., Busch, Michael, Laasonen, K., Laasonen, Kari, Ahlberg, Elisabet, Ahlberg, Elisabet,   +5 more
core   +1 more source

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

, 2023
In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package and/or via ...
Leticia, González, Vladislav, Kochetov, Dihua, Wu, Jakob K., Staab, Maximilian, Mörchen, Paul B., Calio, Elisa, Rebolini, Ernst D., Larsson, Markus, Reiher, Vishal Kumar, Jaiswal, Ria, Broer, Philipp, Marquetand, Flavia, Aleotti, Jonathan Richard, Church, Aitor, Sánchez-Mansilla, Sergey I., Bokarev, Susi, Lehtola, Hans, Lischka, Arpit Arun, Kumaar, Davide, Avagliano, Francesco, Montorsi, Isabella C. D., Merritt, Marcus, Lundberg, Chad E., Hoyer, David, Yarkony, Thais R., Scott, Chen, Zhou, Sijia S., Dong, Luis, Cerdán, Yoshio, Nishimoto, Andrew M., Sand, Rafael, Carvalho Couto, Morgane, Vacher, Arta Anushirwan, Safari, Pablo, López Ríos, Marek, Krośnicki, Daniele, Padula, Yinan, Shu, Riddhish, Pandharkar, Dumitru-Claudiu, Sergentu, J. Patrick, Zobel, Ignacio, Fernández Galván, Daniel, Roca-Sanjuán, Luca, De Vico, Laura, Gagliardi, Francesco, Segatta, Giovanni, Li Manni, Jochen, Autschbach, Lasse Kragh, Sørensen, Coen, de Graaf, Meiyuan, Guo, Andy, Kaiser, Ron, Shepard, Yafu, Guan, Matthew R., Hennefarth, Dongxia, Ma, Letitia, Birnoschi, Liviu F., Chibotaru, Donald G., Truhlar, Marco, Garavelli, Massimo, Olivucci, Michael, Filatov(Gulak), Marjan, Khamesian, Francesco, Aquilante, Juliana, Cuéllar-Zuquin, Liviu, Ungur, Nike, Dattani, Javier, Segarra-Martí, Ivan, Rivalta, Werner, Dobrautz, Ali, Alavi, Meagan S., Oakley, Nicolas, Ferré, Piero, Decleva, Valera, Veryazov, Felix, Plasser, Razan E., Daoud, Quan Manh, Phung, Igor, Schapiro, Markus, Oppel, Mickaël G., Delcey, Sonia, Coriani, Roland, Lindh, Rebecca K., Carlson, Alejandro, Blanco-González, Xuchun, Yang, Nicolas F., Chilton, Irene, Conti, Miquel, Huix-Rotllant, Gerardo, Raggi, Torben Arne, Voß, Artur, Nenov, Marie-Bernadette, Lepetit, Bruno Nunes Cabral, Tenorio, Prachi, Sharma, Vu Ha Anh, Nguyen, Rulin, Feng, Thies, Romig, Alberto, Baiardi, Stefano, Battaglia, Danil S., Kaliakin, Jie J., Bao, Sebastian, Mai, Matthew R., Hermes, Roberto, Cacciari, Daniel S., King, Oskar, Weser, Tjerk P., Straatsma   +107 more
core   +1 more source

Computational Chemistry Data for Small Molecules [PDF]

Data associated with computational chemistry program output for a selection of mostly small ...
Miller, Jonathan
core   +3 more sources

Computational history of chemistry [PDF]

, 2022
In this essay it is shown how mathematical and computational approaches can be used to model the underlying mechanisms of historical processes, which transform the structure, dynamics and function of chemistry. By chemical knowledge, I refer to a complex
Restrepo, Guillermo
core   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Applied Computational Actinide Chemistry [PDF]

, 2015
The theoretical modeling of lanthanide and actinide complexes in condensed media is challenging for theoretical chemistry, due in part to the intrinsic general challenge of devising a reliable model of the species in such environments and the necessity ...
Florent Réal, André Severo Pereira Gomes, Gomes, Andre Severo Pereira, Wahlgren, Ulf,, Ulf Wahlgren, Bernd Schimmelpfennig, Valérie Vallet, Real, Florent, Schimmelpfennig, Bernd, Vallet, Valerie   +9 more
core   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

Hyperosmotic stress induces PARP1‐mediated HPF1‐dependent mono(ADP‐ribosyl)ation

FEBS Letters, EarlyView.
Sorbitol‐induced hyperosmotic stress rapidly induces reversible mono(ADP‐ribosyl)ation (MARylation) on PARP1 without the signs of genotoxic signaling. We show that PARP1 autoMARylation is HPF1 dependent and forms hydroxylamine‐resistant O‐glycosidic linkages.
Anna Georgina Kopasz, Mihály Mérey, Rebeka Vásárhelyi, Ramóna Pék, Victor Imburchia, László Henn, Adrián Kószó, Nicholas D. Lakin, Ivan Ahel, Sébastien Huet, Ágnes Czibula, Gyula Timinszky   +11 more
wiley   +1 more source