Search Results - "Klimeš, Jiřı́"

Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations by Kaltak, Merzuk, Klimeš, Jiří, Kresse, Georg

“…In this paper, we determine efficient imaginary frequency and imaginary time grids for second-order Møller–Plesset (MP) perturbation theory. The least-squares…”
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Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets by Yourdkhani, Sirous, Klimeš, Jiří

“…The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed up plane-wave…”
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Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage by Modrzejewski, Marcin, Yourdkhani, Sirous, Śmiga, Szymon, Klimeš, Jiří

“…The many-body expansion (MBE) of energies of molecular clusters or solids offers a way to detect and analyze errors of theoretical methods that could go…”
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Random Phase Approximation Applied to Many-Body Noncovalent Systems by Modrzejewski, Marcin, Yourdkhani, Sirous, Klimeš, Jiří

“…The random phase approximation (RPA) has received considerable interest in the field of modeling systems where noncovalent interactions are important. Its…”
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Understanding the Interaction of the Porphyrin Macrocycle to Reactive Metal Substrates: Structure, Bonding, and Adatom Capture by Dyer, Matthew S, Robin, Abel, Haq, Sam, Raval, Rasmita, Persson, Mats, Klimeš, Jiří

“…We investigate the adsorption and conformation of free-base porphines on Cu(110) using STM, reflection absorption infrared spectroscopy, and periodic DFT…”
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Magnetically Induced Binary Ferrocene with Oxidized Iron by Ullah, Saif, Jensen, Stephanie, Liu, Yanyao, Tan, Kui, Drake, Hannah, Zhang, Guoyu, Huang, Junjie, Klimeš, Jiří, Driscoll, Darren M., Hermann, Raphaël P., Zhou, Hong-Cai, Li, Jing, Thonhauser, Timo

“…Ferrocene is perhaps the most popular and well-studied organometallic molecule, but our understanding of its structure and electronic properties has not…”
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Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene by Davidson, Erlend R. M, Klimeš, Jiří, Alfè, Dario, Michaelides, Angelos

“…The energetic barriers that atoms and molecules often experience when binding to surfaces are incredibly important to a myriad of chemical and physical…”
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Temperature Dependence of Carbon Monoxide Adsorption on a High-Silica H‑FER Zeolite by Rubeš, Miroslav, Trachta, Michal, Koudelková, Eva, Bulánek, Roman, Klimeš, Jiří, Nachtigall, Petr, Bludský, Ota

“…The temperature dependence of the isosteric heat of the CO adsorption on a high-silica protonic ferrierite (H-FER) zeolite was investigated using…”
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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory by Klimeš, Jirí, Michaelides, Angelos

“…Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals, and many other systems…”
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Increase in Solubility of Poorly-Ionizable Pharmaceuticals by Salt Formation: A Case of Agomelatine Sulfonates by Skořepová, Eliška, Bím, Daniel, Hušák, Michal, Klimeš, Jiří, Chatziadi, Argyro, Ridvan, Luděk, Boleslavská, Tereza, Beránek, Josef, Šebek, Pavel, Rulíšek, Lubomír

“…The search for new solid forms of an active pharmaceutical ingredient (API) is an important step in drug development. Often, an API has a low water solubility,…”
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Combination of molecular modeling and quantitative structure–activity relationship analysis in the study of antimycobacterial activity of pyridine derivatives by Klimešová, Věra, Palát, Karel, Waisser, Karel, Klimeš, Jiřı́

“…A set of 4-benzylsulfanyl derivatives of pyridine-2-carbonitriles and pyridine-2-carbothioamides, previously tested for their antimycobacterial activity, were…”
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Chemical accuracy for the van der Waals density functional by Klimeš, Jiří, Bowler, David R, Michaelides, Angelos

“…The non-local van der Waals density functional (vdW-DF) of Dion et al (2004 Phys. Rev. Lett. 92 246401) is a very promising scheme for the efficient treatment…”
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Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si by Kaltak, Merzuk, Klimeš, Jiří, Kresse, Georg

“…The random phase approximation (RPA) to the correlation energy is among the most promising methods to obtain accurate correlation energy differences from…”
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Fast and accurate quantum Monte Carlo for molecular crystals by Zen, Andrea, Brandenburg, Jan Gerit, Klimeš, Jiří, Tkatchenko, Alexandre, Alfè, Dario, Michaelides, Angelos

“…Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it…”
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To wet or not to wet? Dispersion forces tip the balance for water ice on metals by Carrasco, Javier, Santra, Biswajit, Klimeš, Jiří, Michaelides, Angelos

“…Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that nonlocal correlations contribute…”
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Improved description of soft layered materials with van der Waals density functional theory by Graziano, Gabriella, Klimeš, Jiří, Fernandez-Alonso, Felix, Michaelides, Angelos

“…The accurate description of van der Waals forces within density functional theory is currently one of the most active areas of research in computational…”
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Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results by Schimka, Laurids, Gaudoin, René, Klimeš, Jiří, Marsman, Martijn, Kresse, Georg

“…We present lattice constants and cohesive energies of alkali, alkaline earth, and transition metals using the correlation energy evaluated within the…”
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Hydrogen bonds and van der waals forces in ice at ambient and high pressures by Santra, Biswajit, Klimeš, Jiří, Alfè, Dario, Tkatchenko, Alexandre, Slater, Ben, Michaelides, Angelos, Car, Roberto, Scheffler, Matthias

“…The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and…”
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A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes by Klimeš, Jiří, Bowler, David R, Michaelides, Angelos

“…The performance of a variety of techniques for locating transition states on potential energy surfaces is evaluated within the density functional theory…”
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Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory by Li, Xiao, Feng, Ji, Wang, Enge, Meng, Sheng, Klimeš, Jiří, Michaelides, Angelos

“…We investigate the interaction between water and metal-supported graphene through van der Waals density functional theory calculations. Our results show a…”
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