References of "Brandenburg, Jan Gerit"      in Complete repository Arts & humanities   Archaeology   Art & art history   Classical & oriental studies   History   Languages & linguistics   Literature   Performing arts   Philosophy & ethics   Religion & theology   Multidisciplinary, general & others Business & economic sciences   Accounting & auditing   Production, distribution & supply chain management   Finance   General management & organizational theory   Human resources management   Management information systems   Marketing   Strategy & innovation   Quantitative methods in economics & management   General economics & history of economic thought   International economics   Macroeconomics & monetary economics   Microeconomics   Economic systems & public economics   Social economics   Special economic topics (health, labor, transportation…)   Multidisciplinary, general & others Engineering, computing & technology   Aerospace & aeronautics engineering   Architecture   Chemical engineering   Civil engineering   Computer science   Electrical & electronics engineering   Energy   Geological, petroleum & mining engineering   Materials science & engineering   Mechanical engineering   Multidisciplinary, general & others Human health sciences   Alternative medicine   Anesthesia & intensive care   Cardiovascular & respiratory systems   Dentistry & oral medicine   Dermatology   Endocrinology, metabolism & nutrition   Forensic medicine   Gastroenterology & hepatology   General & internal medicine   Geriatrics   Hematology   Immunology & infectious disease   Laboratory medicine & medical technology   Neurology   Oncology   Ophthalmology   Orthopedics, rehabilitation & sports medicine   Otolaryngology   Pediatrics   Pharmacy, pharmacology & toxicology   Psychiatry   Public health, health care sciences & services   Radiology, nuclear medicine & imaging   Reproductive medicine (gynecology, andrology, obstetrics)   Rheumatology   Surgery   Urology & nephrology   Multidisciplinary, general & others Law, criminology & political science   Civil law   Criminal law & procedure   Criminology   Economic & commercial law   European & international law   Judicial law   Metalaw, Roman law, history of law & comparative law   Political science, public administration & international relations   Public law   Social law   Tax law   Multidisciplinary, general & others Life sciences   Agriculture & agronomy   Anatomy (cytology, histology, embryology...) & physiology   Animal production & animal husbandry   Aquatic sciences & oceanology   Biochemistry, biophysics & molecular biology   Biotechnology   Entomology & pest control   Environmental sciences & ecology   Food science   Genetics & genetic processes   Microbiology   Phytobiology (plant sciences, forestry, mycology...)   Veterinary medicine & animal health   Zoology   Multidisciplinary, general & others Physical, chemical, mathematical & earth Sciences   Chemistry   Earth sciences & physical geography   Mathematics   Physics   Space science, astronomy & astrophysics   Multidisciplinary, general & others Social & behavioral sciences, psychology   Animal psychology, ethology & psychobiology   Anthropology   Communication & mass media   Education & instruction   Human geography & demography   Library & information sciences   Neurosciences & behavior   Regional & inter-regional studies   Social work & social policy   Sociology & social sciences   Social, industrial & organizational psychology   Theoretical & cognitive psychology   Treatment & clinical psychology   Multidisciplinary, general & others     Showing results 1 to 4 of 4 1 Fast and accurate quantum Monte Carlo for molecular crystalsZen, Andrea; Brandenburg, Jan Gerit; Klimes, Jiri et alin Proceedings of the National Academy of Sciences of the United States of America (2018), 115Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost ... [more ▼]Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of materials of great technological importance which are challenging for even the most sophisticated ab initio electronic structure theories to accurately describe. This is partly because they are held together by a balance of weak intermolecular forces but also because the primitive cells of molecular crystals are often substantially larger than those of atomic solids. Here, we demonstrate that diffusion quantum Monte Carlo (DMC) delivers subchemical accuracy for a diverse set of molecular crystals at a surprisingly moderate computational cost. As such, we anticipate that DMC can play an important role in understanding and predicting the properties of a large number of molecular crystals, including those built from relatively large molecules which are far beyond reach of other high-accuracy methods. [less ▲]Detailed reference viewed: 142 (0 UL) Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight BindingMortazavi, Majid; Brandenburg, Jan Gerit; Maurer, Reinhard J. et alin Journal of Physical Chemistry Letters (2018), 9Accurate prediction of structure and stability of molecular crystals is crucial in materials science and requires reliable modeling of long-range dispersion interactions. Semiempirical electronic ... [more ▼]Accurate prediction of structure and stability of molecular crystals is crucial in materials science and requires reliable modeling of long-range dispersion interactions. Semiempirical electronic structure methods are computationally more efficient than their ab initio counterparts, allowing structure sampling with significant speedups. We combine the Tkatchenko−Scheffler van der Waals method (TS) and the many-body dispersion method (MBD) with third-order density functional tight-binding (DFTB3) via a charge population-based method. We find an overall good performance for the X23 benchmark database of molecular crystals, despite an underestimation of crystal volume that can be traced to the DFTB parametrization. We achieve accurate lattice energy predictions with DFT+MBD energetics on top of vdW-inclusive DFTB3 structures, resulting in a speedup of up to 3000 times compared with a full DFT treatment. This suggests that vdW-inclusive DFTB3 can serve as a viable structural prescreening tool in crystal structure prediction. [less ▲]Detailed reference viewed: 180 (4 UL) Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracyAl-Hamdani, Yasmine ; Rossi, Mariana; Alfè, Dario et alin Journal of Chemical Physics (2017), 147Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments ... [more ▼]Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be obtained using various sophisticated electronic structure methods that can now be applied to periodic systems. The adsorption energy of water on boron nitride substrates, going from zero to 2-dimensional periodicity, is particularly interesting as it calls for an accurate treatment of polarizable electrostatics and dispersion interactions, as well as posing a practical challenge to experiments and electronic structure methods. Here, we present reference adsorption energies, static polarizabilities, and dynamic polarizabilities, for water on BN substrates of varying size and dimension. Adsorption energies are computed with coupled cluster theory, fixed-node quantum Monte Carlo (FNQMC), the random phase approximation, and second order Møller-Plesset theory. These wavefunction based correlated methods are found to agree in molecular as well as periodic systems. The best estimate of the water/h-BN adsorption energy is −107 ± 7 meV from FNQMC. In addition, the water adsorption energy on the BN substrates could be expected to grow monotonically with the size of the substrate due to increased dispersion interactions, but interestingly, this is not the case here. This peculiar finding is explained using the static polarizabilities and molecular dispersion coefficients of the systems, as computed from time-dependent density functional theory (DFT). Dynamic as well as static polarizabilities are found to be highly anisotropic in these systems. In addition, the many-body dispersion method in DFT emerges as a particularly useful estimation of finite size effects for other expensive, many-body wavefunction based methods. [less ▲]Detailed reference viewed: 189 (9 UL) Report on the sixth blind test of organic crystal structure prediction methodsReilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S. et alin Acta Crystallographica Section B (2016), 72(4), 439--459The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt ... [more ▼]The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices' for performing CSP calculations. All of the targets, apart from a single potentially disordered Z$^\prime$ = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms. [less ▲]Detailed reference viewed: 146 (4 UL) 1