Theoretical & Computational Chemistry
Dieter Cremer has presented his research at nearly international conferences, and 18 of the 60 graduate and postgraduate students he has supervised to date have become professors at universities in seven different countries around the world. Gerald J. Over the past 35 years, Ford has acquired, managed and sold numerous banking and financial services companies, such as the First United Bank Group Inc. Ford is an Alumni of the Southern Methodist University. He earned a B. Degree in Economics from the Dedman College in , and a J.
Degree from the Dedman School of Law in For more information, please visit this link. Part of the time was devoted to the URVA analysis emphasizing the calculation of curvature coupling coefficients, Coriolis coefficients, and curvature components, the use of the local vibrational modes and their properties, mode decomposition in form of bar diagrams and the analysis of adiabatic connection schemes, Born-Oppenheimer dynamics, spin-spin coupling calculations, etc. Also trained were the carrying out of BSSE corrections, the use of difference density plots for analysis, the calculation of response densities, the NBO analysis, the thermochemistry, the making of reaction movies and snapshots of the reaction complex.
Research topics of CATCO group members reach from the development and programming of quantum chemical methods, application of these methods to superheavy atoms, reaction systems, and large biomolecules, computer assisted drug design of antitumor drugs, simulation of vibrational spectra, the analysis of NMR parameters, the investigation of electron density and spin density distributions, the description of special bonding situations, modeling of molecular aggregates, work with the unified reaction valley approach to understand the mechanism of chemical reactions, the development of an automated spectra analysis procedure to the design of new techniques in virtual screening.
Research: Development and application of quantum chemical methods MBPT, CC, DFT, relativistic for the calculation of thermodynamic, spectroscopic, and reactive properties of molecules; study of reaction mechanism; conformational analysis; nanotechnology: investigation of carbonnanotubes and quantum dots.
Practical Aspects of Computational Chemistry II
Research: Computer Assisted Drug Design of nontoxic antitumor drugs based on natural enediynes; molecular modeling; development of DFT methods; study of reaction mechanism and reaction dynamics; calculation of thermodynamic, spectroscopic, and reactive properties of molecules, modeling of homogenous and enzyme catalysis. Research 2. General 3. Challenges 4. Highlights 5.
Its members focus on: Carrying out research in computational chemistry Educating and training graduate and undergraduate students Disseminating and explaining results of our research to the broader public Programming computers for the calculation of molecules and molecular aggregates The CATCO group was originally formed at the University of Cologne, Germany, where also the major tool of the group, the quantum chemical program package COLOGNE, was started.
Ford Gerald J. Cremer and E. Kraka, SMU. Freindorf, SMU. Session 3, Thursday: Mechanism of reactions without barriers D.
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Sexton, SMU. Freindorf and E. Nieto Faza, University of Vigo, Spain. Cremer, SMU. Development of matrix-based, gauche-invariant relativistic methods utilizing the regular approximation.
Describing the strength of chemical bonds with the help of stretching force constants. Development of the adiabatic vibrational mode analysis. Accounting for dynamic and non dynamic electron correlation in DFT. Structure, Function and Reactivity New methods that predict and explain how atoms move in molecules are providing a basis for both understanding the behavior of existing molecules and designing new ones. Molecular Mechanics A range of theoretical approaches, molecular mechanics and ab initio simulations are applied to explore problems at the interface of quantum and statistical mechanics , including theories of hydrogen bonding, the interplay between structure and dynamics, systems with multiple time and length-scales, and quantum mechanical effects.
Advanced Computing Distributed computing methodology developed at Stanford is breaking fundamental barriers in the simulation of protein and nucleic acid kinetics and thermodynamics.
Associated Faculty. Thomas Markland Associate Professor of Chemistry.
Quantum Chemistry Group - Brussels - Conferences
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