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Angewandte Chemie (International ed.), ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for computational quantum chemistry... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
2009, ISBN 9780521898638, Volume 9780521898638, x, 567
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics... 
Computer simulation | Molecular dynamics | Molecular dynamics - Computer simulation
Book
Journal of power sources, ISSN 0378-7753, 2017, Volume 350, pp. 65 - 72
.... Our ab initio calculations present that as the increase of Cl content cubic lattice constants and static dielectric constants decrease linearly, while band gaps and exciton binding energies increase quadratically... 
Solar cells | Exciton | Virtual crystal approximation | Formation enthalpy | Organometal trihalide perovskite | Physics - Materials Science
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2015, Volume 17, Issue 39, pp. 26079 - 26083
.... Herein we report unique results obtained via combined photoelectron spectroscopy and ab initio studies of the Li2Al3H8... 
Journal Article
Science (American Association for the Advancement of Science), ISSN 1095-9203, 2015, Volume 347, Issue 6229, pp. 1452 - 1455
The existence and stability of atoms rely on the fact that neutrons are more massive than protons. The measured mass difference is only 0.14% of the average of... 
MULTIDISCIPLINARY SCIENCES | Protons | Neutrons | Research | Properties | Quantum theory | Chemical research | Quarks | Particle physics | Weighing | Fermions | Computation | Mathematical analysis | Universe | Nucleons | Standard deviation | Flavours | High Energy Physics - Lattice | High Energy Physics - Phenomenology | Nuclear Theory | Physics
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2016, Volume 18, Issue 42, pp. 29147 - 29155
...) and first-principles calculations and demonstrate the continued competition between the 2D and borospherene structures... 
Competition | Mathematical analysis | Clusters | Displays | Cages | Bonding | Photoelectron spectroscopy | Isomers
Journal Article
Sensors and actuators. B, Chemical, ISSN 0925-4005, 12/2015, Volume 220, pp. 641 - 651
•We theoretically studied the interaction of the SO2, NH3, H2O, CO, CH4 and CO2 with 3PPy.•The geometrical as well as the electronic structures of 3PPy before... 
B3LYP | Ab-initio | Gas sensor | DFT | Polypyrrole | ELECTROCHEMISTRY | CHEMISTRY, ANALYTICAL | INSTRUMENTS & INSTRUMENTATION | POLYANILINE | ADSORPTION | Sensors | Mathematical analysis | Carbon dioxide | Spices | Molecular orbitals | Polypyrroles | Spectra | Carbon monoxide | Gas sensors
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2016, Volume 18, Issue 42, pp. 29147 - 29155
...) and first-principles calculations and demonstrate the continued competition between the 2D and borospherene structures... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2018, Volume 20, Issue 21, pp. 14420 - 14430
Journal Article
Energy & environmental science, ISSN 1754-5706, 2015, Volume 8, Issue 3, pp. 964 - 974
.... In this paper, we use recent advances in high-throughput first-principles calculations to systematically evaluate the performance of compounds with the spinel structure as multivalent intercalation... 
INSERTION | ENERGY & FUELS | STABILITY | ION | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | ENGINEERING, CHEMICAL | ENVIRONMENTAL SCIENCES | 1ST-PRINCIPLES | LITHIUM INTERCALATION | MAGNESIUM BATTERIES | POLYVALENT CATIONS | METAL-OXIDES | Electric potential | Spinel | Ionic mobility | Voltage | Battery | Energy density | Cations | Magnesium | Cathodes | ENERGY STORAGE
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2015, Volume 17, Issue 39, pp. 26079 - 26083
.... Herein we report unique results obtained via combined photoelectron spectroscopy and ab initio studies of the Li2Al3H8- cluster that confirm the formation of an Al chain surrounded by hydrogen atoms... 
ELECTRON PROPAGATOR CALCULATIONS | MOLECULAR CALCULATIONS | BORON | TRANSITION-METAL | COMPOUND | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | ATOMS | BOND | ENERGIES | HOMOCATENATION | Molecular structure | Aluminum | Clusters | Chemical bonds | Chains | Molecular beams | Photoelectron spectroscopy | Isomers
Journal Article
Journal of materials chemistry. C, Materials for optical and electronic devices, ISSN 2050-7534, 2016, Volume 4, Issue 15, pp. 3157 - 3167
high-throughput materials screening of inorganic perovskites yields candidates for applications in photovoltaics, ferroelectrics, magnetoelectrics, and as... 
DESIGN | PHYSICS, APPLIED | LEAD IODIDE PEROVSKITE | MATERIALS SCIENCE, MULTIDISCIPLINARY | TIN | CRYSTAL | SOLAR-CELL | EFFICIENCY | METAL-HALIDE PEROVSKITES | Engineering Sciences | Chemical Sciences | Physics
Journal Article
Thin solid films, ISSN 0040-6090, 08/2016, Volume 613, pp. 43 - 47
We carry out ab initio electronic structure calculations of (SixSn1−x)3N4 using density functional theory with projector augmented-wave potentials under the generalized gradient approximation... 
Structure prediction | Band structure | Density functional theory | Tin(IV) nitride | [SixSn(1 − x)]3N4 | Si | Thin films | Energy gap | Electronic structure | Approximation | Energy bands | Mathematical analysis | Crystal structure
Journal Article