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13 364 (0,157s) •

Project

Building a database of benchmark data for parametrization of next-generation semiempirical quantum-mechanical methods (GA19-13905S)

in semiempirical quantum-mechanical methods, and to their extension to non-covalent interactions. Now, the most important limitation of these methods is a lack of robustness that all the parameters in the future semiem...

Physical chemistry

  • 2019 - 2022
    • •
  • 3 615 tis. Kč
    • •
  • 3 198 tis. Kč
    • •
  • GA ČR
Project

In silico drug design based on advanced semiempirical quantum mechanical methods accurately describing noncovalent interactions (GAP208/11/0295)

Develop fast and accurate methods for computer-aided design of new drugs based on semi-empirical quantum chemical methods PM6-DH2 correctly describing the various types of non-covalent interactions. Besides interaction enthalpy and ...

CF - Fyzikální chemie a teoretická chemie

  • 2011 - 2011
    • •
  • 1 000 tis. Kč
    • •
  • 1 000 tis. Kč
    • •
  • GA ČR
Project

Data-driven approach to the development of next-generation semiempirical QM methods (GA22-17063S)

Semiempirical quantum-mechanical (SQM) are again becoming an important tool in computer-aided drug design. This project focuses on the NDDO-based methods where, these methods have their limitations and some of the issues a...

Physical chemistry

  • 2022 - 2024
    • •
  • 3 939 tis. Kč
    • •
  • 3 522 tis. Kč
    • •
  • GA ČR
Project

Machine-learning enhanced quantum chemistry for biomolecules in solution (GA25-16109S)

the advantages of using semiempirical quantum-mechanical methods to calculate protein-ligandThe description of biomolecules using computational chemistry methods also. The development of these methods has mainly f...

Physical chemistry

  • 2025 - 2027
    • •
  • 6 549 tis. Kč
    • •
  • 6 126 tis. Kč
    • •
  • GA ČR
Project

Complex study of phase diagrams of advanced metallic materials, combining ab initio and semiempirical modelling with experimental methods (GA14-15576S)

theoretical approaches (semiempirical CALPHAD method, ab initio calculations) combined with experiments will be used. We will further extend these theoretical methods in the field of these methods. The models will...

BJ - Termodynamika

  • 2014 - 2016
    • •
  • 9 027 tis. Kč
    • •
  • 9 027 tis. Kč
    • •
  • GA ČR
Project

Time evolution of conjugated systems in excited states by surface hopping nonadiabatic molecular dynamics (GA19-06860S)

initio methods. These results help to understand the electronic structure with emphasis on the choice of correct active spaces for ab initio and semiempirical methods the electronic absorption spectra of studied molecules ...

Physical chemistry

  • 2019 - 2023
    • •
  • 5 786 tis. Kč
    • •
  • 5 310 tis. Kč
    • •
  • GA ČR
Project

Efficient quantum-mechanical model for noncovalent interactions in large molecular systems (GJ16-11321Y)

Semiempirical quantum-mechanical computational methods can efficiently calculate large molecular systems (thousands of atoms), yet they use proper physical model and do not require any system-specific parametrization (unlike molecul...

CF - Fyzikální chemie a teoretická chemie

  • 2016 - 2018
    • •
  • 4 755 tis. Kč
    • •
  • 4 755 tis. Kč
    • •
  • GA ČR
Project

Modelling of helium ionic clusters structure, spectra, thermodynamics, and dynamics (GA203/04/2146)

The main goal of this project is to build up reliable semiempirical models of interactions in medium-size and large ionic helium clusters, Hen+, and to use them-in-molecules methods as well as the more promising triatomics-in-molecu...

CF - Fyzikální chemie a teoretická chemie

  • 2004 - 2006
    • •
  • 1 430 tis. Kč
    • •
  • 1 430 tis. Kč
    • •
  • GA ČR
Project

Multiscale modelling of structure and properties of nanowires (OC09011)

The goal of this project is to advance our fundamental understanding of strength and magnetic properties of metallic nanowires from ab initio electronic structure calculations and semiempirical simulations.......

BM - Fyzika pevných látek a magnetismus

  • 2009 - 2010
    • •
  • 1 290 tis. Kč
    • •
  • 600 tis. Kč
    • •
  • MŠMT
Project

Chemistry in nanometer systems (GA203/96/0951)

) and theoretical approaches (a semiempirical, selfconsistent tight-binding method inside the channels and cavities of zeolites). Both experimental methods (macroscopic......

CF - Fyzikální chemie a teoretická chemie

  • 1996 - 1998
    • •
  • 3 777 tis. Kč
    • •
  • 1 974 tis. Kč
    • •
  • GA ČR
  • 1 - 10 out of 13 364