#molecolab search results

“Implementation of Coupled Cluster analytical gradients based on the Cholesky decomposition of ERIs” • Luca Melega presenting at the “Winter Modeling - From Ab-Initio to Data Driven” in Naples! #molecolab #compchem #coupledcluster #cholesky #molecularproperties #gradients

“An efficient implementation of Coupled Cluster with Cholesky decomposition and point-group symmetry” • @T_Nottoli presenting at the “Winter Modeling - From Ab-Initio to Data Driven” in Naples! #molecolab #compchem #coupledcluster #choleskydecomposition #symmetry

New year, new paper, new molecocake! • Thanks to @LondiGiacomo and congratulations for his new @JACS_Au #openaccess. • #molecolab #HappyNewYear2025 #compchem

“Multiscale Computational Modeling of Photoactivated Processes in Photoresponsive Proteins” • @laura_pedraza29 invited speaker at the “SFB 1078 - Protonation Dynamics in Protein Function colloquium” (Freie Universität Berlin). #molecolab #compchem #lightharvesting #rhodopsins

The cake-index is the only one we care about! • Today, we celebrate @DavideCianchino’s first paper: pubs.acs.org/doi/full/10.10… • #molecolab #molecocakes #cholesky #coupledcluster #relativisticcalculations

Prof. Benedetta Mennucci was appointed as corresponding member to the “Accademia Nazionale dei Lincei”! • Congratulations boss!! @BMennucci • ➡️lincei.it/it/node/11019 #molecolab #moleconews #compchem #theoreticalchemistry

“An efficient and robust implementation of CASSCF linear response theory.” • @Fil_Lipparini presenting at the “International Conference on Molecular Electronic Structure” #MES2024 #molecolab #SMOGD #compchem #responsetheory #CASSCF

“Computational simulations of energy transfer in a photosynthetic light-harvesting complex” • @BeElena15 presenting at the “AMYC-BIOMED 2024” conference” @amycbiomed #molecolab #compchem #energytransfer #lightharvesting #photosyntheticcomplex

“QM/MM modelling of a natural photoenzyme: structural and mechanistic insights in fatty acid photodecarboxylases” • @LondiGiacomo presenting at the “AMYC-BIOMED 2024” conference! @amycbiomed #molecolab #photoenzyme #QMMM #compchem #photodecarboxylases

"Multiscale simulations reveal key features of the ultrafast excited-state dynamics of Luteins in the major light-harvesting complex LHCII" • @laura_pedraza29 presenting at the “AMYC-BIOMED 2024” @amycbiomed #molecolab #luteins #lightharvesting #compchem #excitedstates

“An Efficient Implementation of Coupled Cluster with Cholesky Decomposition and Point-group Symmetry.” • @T_Nottoli presenting at the “International Conference on Molecular Electronic Structure” #MES2024 #molecolab #coupledcluster #compchem #symmetry #cholesky

“Four-component relativistic calculations at reduced cost: a Cholesky decomposition implementation” • @DavideCianchino presenting his poster at the “International Conference on Molecular Electronic Structure” #MES2024 #molecolab #cholesky #coupledcluster #compchem

"Grassmann Extrapolation as a Tool to Accelerate ab-initio Molecular Dynamics" • @Fil_Lipparini presenting at the “Mathematical and Numerical Analysis of Electronic Structure Models” #MANUEL2024 conference! #moleconews #molecolab #theoreticalchemistry #compchem

Spin-free relativistic calculations, Coupled-Cluster and Cholesky decomposition! Check out our new JPhysChem in collaboration with the group of professor Jürgen Gauss. @Fil_Lipparini @T_Nottoli @DavideCianchino #molecolab #compchem #cholesky #ccsd pubs.acs.org/doi/full/10.10…

"New solutions for an old problem: a simple and efficient algorithm for linear response equations". • @Fil_Lipparini presenting at the “Summer Modeling 2024” conference! #molecolab #linearresponse #compchem #theoreticalchemistry #casscf #diaglib #molecotheory #moleconews

Tu powstaje innowacyjny polski lek przeciw jaskrze. Naukowcy z #MOLecoLAB przebadali ponad 80 tysięcy substancji, które mogłyby wpłynąć na zatrzymanie powstawania jaskry. @umedlodz @MZ_GOV_PL @MNiSW_GOV__PL wprost.pl/nauka-dla-rozw…

👩‍💻 You can still register to attend this online session for free ‼️ Great speakers including our researcher @AMartinezMedina #Molecolab 🧬🌾

#IRNASA_Excellence | 🧫🔬 Nuestra compañera @AMartinezMedina, responsable del Laboratorio de Ecología Molecular #Molecolab, ha impartido hoy uno de los seminarios externos que organizan cada semana nuestros colegas del @ibfg_es @CSICCyL 👏👏

👨‍💻 Nuestros compañeros del Laboratorio de Agroecología Molecular #Molecolab Iván Fernández y Pedro López han realizado una estancia breve en la @uniovi_info para ampliar su formación sobre #proteómica y procesamiento de datos proteómicos con el Dr. Luis Valledor @valmeilab 👏👏🔝

“QM/MM modelling of a natural photoenzyme: structural and mechanistic insights in fatty acid photodecarboxylases” • @LondiGiacomo presenting at the “AMYC-BIOMED 2024” conference! @amycbiomed #molecolab #photoenzyme #QMMM #compchem #photodecarboxylases

Ostatnie przygotowania przed poniedziałkowym otwarciem #MOLecoLAB - kompleksu supernowoczesnych laboratoriów badawczych, w których nauka i biznes będą wspólnie opracowywać i testować innowacje medyczne. A wszystko to z pomocą środków z RPO @lodzkiePL

"New solutions for an old problem: a simple and efficient algorithm for linear response equations". • @Fil_Lipparini presenting at the “Summer Modeling 2024” conference! #molecolab #linearresponse #compchem #theoreticalchemistry #casscf #diaglib #molecotheory #moleconews

Prof. Benedetta Mennucci was appointed as corresponding member to the “Accademia Nazionale dei Lincei”! • Congratulations boss!! @BMennucci • ➡️lincei.it/it/node/11019 #molecolab #moleconews #compchem #theoreticalchemistry

“An efficient and robust implementation of CASSCF linear response theory.” • @Fil_Lipparini presenting at the “International Conference on Molecular Electronic Structure” #MES2024 #molecolab #SMOGD #compchem #responsetheory #CASSCF

The cake-index is the only one we care about! • Today, we celebrate @DavideCianchino’s first paper: pubs.acs.org/doi/full/10.10… • #molecolab #molecocakes #cholesky #coupledcluster #relativisticcalculations

“Multiscale Computational Modeling of Photoactivated Processes in Photoresponsive Proteins” • @laura_pedraza29 invited speaker at the “SFB 1078 - Protonation Dynamics in Protein Function colloquium” (Freie Universität Berlin). #molecolab #compchem #lightharvesting #rhodopsins

New year, new paper, new molecocake! • Thanks to @LondiGiacomo and congratulations for his new @JACS_Au #openaccess. • #molecolab #HappyNewYear2025 #compchem

“Four-component relativistic calculations at reduced cost: a Cholesky decomposition implementation” • @DavideCianchino presenting his poster at the “International Conference on Molecular Electronic Structure” #MES2024 #molecolab #cholesky #coupledcluster #compchem

"Grassmann Extrapolation as a Tool to Accelerate ab-initio Molecular Dynamics" • @Fil_Lipparini presenting at the “Mathematical and Numerical Analysis of Electronic Structure Models” #MANUEL2024 conference! #moleconews #molecolab #theoreticalchemistry #compchem

“An efficient implementation of Coupled Cluster with Cholesky decomposition and point-group symmetry” • @T_Nottoli presenting at the “Winter Modeling - From Ab-Initio to Data Driven” in Naples! #molecolab #compchem #coupledcluster #choleskydecomposition #symmetry

“Computational simulations of energy transfer in a photosynthetic light-harvesting complex” • @BeElena15 presenting at the “AMYC-BIOMED 2024” conference” @amycbiomed #molecolab #compchem #energytransfer #lightharvesting #photosyntheticcomplex

"Multiscale simulations reveal key features of the ultrafast excited-state dynamics of Luteins in the major light-harvesting complex LHCII" • @laura_pedraza29 presenting at the “AMYC-BIOMED 2024” @amycbiomed #molecolab #luteins #lightharvesting #compchem #excitedstates