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Keyword
- density functional theory (31)
- computational chemistry (4)
- molecular dynamics (4)
- nonadiabatic dynamics (4)
- time-dependent density functional theory (4)
- excited states (3)
- ligand field theory (3)
- qm/mm simulations (3)
- born-oppenheimer approximation (2)
- cost (2)
- first-principles molecular dynamics (2)
- linear-response time-dependent density functional theory (2)
- non-covalent interactions (2)
- orbital-free embedding (2)
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Author
- ivano tavernelli (6)
- ursula rothlisberger (6)
- tomasz a. wesolowski (5)
- basile f. e. curchod (4)
- thomas j. penfold (4)
- claude daul (3)
- clémence corminboeuf (3)
- marcella iannuzzi (3)
- aleix comas-vives (2)
- andrey laktionov (2)
- elizabeth brunk (2)
- jacques weber (2)
- jürg hutter (2)
- marialore sulpizi (2)
- marilisa neri (2)
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Found 39 items.
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A Density Dependent Dispersion Correction
... 240 CHIMIA 2011, 65, No. 4 Laureates: awards and Honors, sCs FaLL Meeting 2010 doi:10.2533/chimia ..." -
Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning
... of our activities: i) the development of accurate formalisms based on Kohn-Sham density functional theory 638 CHIMIA 2011, 65, No. 9 EPF LausannE doi:10.2533/chimia.2011.638 Chimia 65 (2011) 638–640 ..." -
Surface and Defect Chemistry of Oxide Materials
... computational approaches such as density functional theory (DFT) provide an alternative approach that ideally 286 CHIMIA 2018, 72, No. 5 News from New Chemistry Professors iN switzerlaNd doi:10.2533/chimia ..." -
Dynamic ab initio Methods for Vibrational Spectroscopy
... 328 CHIMIA 2018, 72, No. 5 News from New Chemistry Professors iN switzerlaNd doi:10.2533/chimia ..." -
Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory
... a periodically corrugated structure on the nanometre scale. We present density functional theory studies where we 596 CHIMIA 2014, 68, Nr. 9 Computational Chemistry in switzerland doi:10.2533/chimia.2014.596 ..." -
Mechanistic Views on First-row Earth-Abundant Transition Metal Catalyzed Ullmann-type O-Arylation Reactions
... . doi:10.2533/chimia.2023.246 Chimia 77 (2023) 246–249 © P. Santhoshkumar, C. Rajalakshmi, L. E. Mathews ..." -
Electronic Structure of Matter: Wave Functions and Density Functionals
... : COST· Density functional theory· Wave functions Traditionally, since about 1930, the electronic ..." -
Progresses Towards the Advanced Computational Chemistry of Increasingly Complex Systems
... . In particular, current progress in both density functional theory and linear scaling algorithms in both density functional theory and linear scaling algorithms is such that accurate and realistic ..." -
Electron Transfer Properties from Atomistic Simulations and Density Functional Theory
... parameters in Marcus theory. In our method, based on molecular dynamics simulations and density functional from doi:10.2533/chimia.2007.155 k ET = exp ( + G) 2 4 kT (1) LAUREATES: AWARDS AND HONORS, SCS ..." -
Quantifying Intra- and Intermolecular Phenomena: Challenging yet Exciting Territory for Quantum Chemistry
... 512 CHIMIA 2014, 68, Nr. 7/8 Laureates of the sCs awards and faLL Meeting 2014 doi:10.2533/chimia ..." -
Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
... Laureates: awards and Honors, sCs FaLL Meeting 2009� CHIMIA�2010,�64,�No.�3� 161 doi:10.2533/chimia ..." -
Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory
... . The Kohn–Sham formalism of density functional theory combined with many popular approximated exchange and biomacromolecules. doi:10.2533/chimia.2008.231 LAUREATES: AWARDS AND HONORS SCS FALL MEETING 2007 232 CHIMIA ..." -
Transition Metal Complexes of Bidentate and Tridentate Ligands: From Optoelectronic Studies to Supramolecular Assemblies
... the studies of photophysical, electrochemical and density functional theory calculation of the complexes Supramolecular chemiStry part 2 CHIMIA 2015, 69, No. 11 659 doi:10.2533/chimia.2015.659 Chimia 69 ..." -
Molecular Electronics: Insight from First-Principles Transport Simulations
... 350 CHIMIA 2010, 64, No. 6 Molecular electronics doi:10.2533/chimia.2010.350 Chimia 64 (2010 ..." -
How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water Oxidation
... H2 Production and co2 conversion: insigHts and Progress CHIMIA 2021, 75, No. 3 195 doi:10.2533 ..." -
An Overview of Computational Studies on Colloidal Semiconductor Nanocrystals
... Colloidal NaNoCrystals CHIMIA 2021, 75, No. 5 427 doi:10.2533/chimia.2021.427 Chimia 75 (2021 ..." -
What Can We Learn from First Principles Multi-Scale Models in Catalysis? The Role of the Ni/Al₂O₃ Interface in Water-Gas Shift and Dry Reforming as a Case Study
... Computational first principles models based on density functional theory (DFT) have emerged Laureates: Junior Prizes of the sCs faLL Meeting 2018 CHIMIA 2019, 73, No. 4 239 doi:10.2533/chimia ..." -
Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method
... functional theory has recently gained a central role in molecular simulations. However, the extensive study by methods based on density functional theory has recently gained a central role in molecular simulations ..." -
Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials Science
... . This universal approach based on density functional theory allows one to link, via the orbital-free embedding . This universal approach based on density functional theory allows one to link, via the orbital-free embedding ..." -
Quantum Mechanical Treatment of Variable Molecular Composition: From 'Alchemical' Changes of State Functions to Rational Compound Design
... 602 CHIMIA 2014, 68, Nr. 9 Computational Chemistry in switzerland doi:10.2533/chimia.2014.602 ..." -
Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153
... Computational Chemistry in switzerland CHIMIA 2014, 68, Nr. 9 609 doi:10.2533/chimia.2014.609 ..." -
Excited State Dynamics with Quantum Trajectories
... 174 CHIMIA 2012, 66, No. 4 Laureates: awards and Honors, sCs FaLL Meeting 2011 doi:10.2533/chimia ..." -
The Effect of the Electronic Nature of Spectator Ligands in the C–H Bond Activation of Ethylene by Cr(III) Silicates: An ab initio Study
... Laureates: Junior Prizes, sCs FaLL Meeting 2014 CHIMIA 2015, 69, No. 4 225 doi:10.2533/chimia ..." -
Combined Spectroscopic/Computational Studies of Metal Centers in Proteins and Cofactors: Application to Coenzyme B12
... are analyzed within the framework of time-dependent density functional theory (TD-DFT) to assign the major · Density functional theory · Metalloenzymes · Spectroscopy Thomas C. Brunold was born in Bern, Switzerland ..." -
Quantum Chemistry 'Without Orbitals' – An Old Idea and Recent Developments
... complex systems: a) the orbital-free formulation of density functional theory, which does not use -free formula- tion of density functional theory, which does not use orbitals at all and which can ..." -
Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT)
... in any inorganic coordination compound, especially if treated by Density Functional Theory calculation Computational Chemistry in switzerland CHIMIA 2014, 68, Nr. 9 633 doi:10.2533/chimia.2014.633 ..." -
Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory
... the framework of linear-response time-dependent density functional theory is discussed. The method is applied 218 CHIMIA 2013, 67, Nr. 4 Laureates: awards and Honors, sCs FaLL Meeting 2012 doi:10.2533/chimia ..." -
[Coᴵᴵ(BPyPy₂COH)(OH₂)₂]²⁺: A Catalytic Pourbaix Diagram and AIMD Simulations on Four Key Intermediates
... 906 CHIMIA 2019, 73, No. 11 Materials for energy Conversion doi:10.2533/chimia.2019.906 Chimia 73 ..." -
Expanding the Chemistry Palette for Radiotracer Synthesis
... . doi:10.2533/chimia.2020.946 Chimia 74 (2020) 946–952 © J. P. Holland et al. RadiochemistRy ..." -
Density Functional Study of a Helical Organic Cation
... use various density functional theory methods, are compared with the geometry derived from X-ray within 15 cm–1. Keywords: Basis set · Computational chemistry · Density functional theory · Exchange ..." -
Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena
... 330 CHIMIA 2011, 65, No. 5 NCCR MUST doi:10.2533/chimia.2011.330 Chimia 65 (2011) 330–333 ..." -
A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex
... Laureates of the sCs faLL Meeting 2013 CHIMIA 2014, 68, Nr. 4 227 doi:10.2533/chimia.2014.227 ..." -
One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase
... graphically and its qualitative features are discussed. Keywords: Density functional theory · f-Levels ..." -
Parity Violation in Chiral Molecules
... , calculation of properties, use of density functional theory, anharmonic vibrational and relativistic , use of density functional theory, anharmonic vibrational and relativistic corrections, as well ..." -
Modelling Properties of Molecules with open d- or f-Shells Using Density Functional Theory
... A new, non-empirical, Density Functional Theory (DFT) based Ligand Field (LF) model of Molecules with open d- or f-Shells Using Density Functional Theory Claude A. Daul* Abstract: A new, non ..." -
Theoretical Studies on the Electronic Properties and the Chemical Bonding of Transition Metal Complexes using DFT and Ligand Field Theory
... Functional Theory (LFDFT) model for single nuclear and its extension to dimer transition metal complexes Density Functional Theory (LFDFT) model for single nuclear and its extension to dimer transition metal ..." -
Lessons from Nature: Computational Design of Biomimetic Compounds and Processes
... 642 CHIMIA 2014, 68, Nr. 9 Computational Chemistry in switzerland doi:10.2533/chimia.2014.642 ..." -
Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States
... The combination of time-dependent density functional theory (TDDFT) for the description of time-dependent density functional theory (TDDFT) for the description of excited states with a hybrid ..." -
Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems
... EPF LausannE CHIMIA 2011, 65, No. 9 667 doi:10.2533/chimia.2011.667 Chimia 65 (2011) 667–671 ..."
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