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1. Full Text Molecular dynamics in computational materials sciences: From the study of nanostructure formation to the design of fluorescent dyes
by Irle, Stephan
AIP conference proceedings, ISSN 0094-243X, 12/2016, Volume 1790, Issue 1
quantum chemistry | fluorescent molecules | molecular dynamics | nanostructure formation | Computer simulation | Graphene | Molecular dynamics | Fluorescence | Fluorescent dyes | Density functional theory | Nanostructure
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2. Full Text Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure
by Nishimoto, Yoshio and Irle, Stephan
Chemical physics letters, ISSN 0009-2614, 01/2017, Volume 667, pp. 317 - 321
Geometrical second-order derivative | Fractional occupation number | Density-functional tight-binding | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Raman spectroscopy | Graphene
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3. Full Text Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide‐and‐conquer, density‐functional tight‐binding, and massively parallel computation
by Nishizawa, Hiroaki and Nishimura, Yoshifumi and Kobayashi, Masato and Irle, Stephan and Nakai, Hiromi
Journal of computational chemistry, ISSN 0192-8651, 08/2016, Volume 37, Issue 21, pp. 1983 - 1992
quantum mechanical molecular dynamics | density‐functional tight‐binding method | massively parallel computation | linear‐scaling divide‐and‐conquer method | density-functional tight-binding method | linear-scaling divide-and-conquer method | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Molecular dynamics | Multiprocessing | Geometry | Optimization algorithms | Interpolation | Chemical reactions | Computer simulation | Quantum theory
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4. Full Text Rational design of crystalline supermicroporous covalent organic frameworks with triangular topologies
by Dalapati, Sasanka and Addicoat, Matthew and Jin, Shangbin and Sakurai, Tsuneaki and Gao, Jia and Xu, Hong and Irle, Stephan and Seki, Shu and Jiang, Donglin
Nature communications, ISSN 2041-1723, 07/2015, Volume 6, Issue 1, pp. 7786 - 7786
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology
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5. Full Text High‐Rate Charge‐Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction
by Feng, Xiao and Liu, Lili and Honsho, Yoshihito and Saeki, Akinori and Seki, Shu and Irle, Stephan and Dong, Yuping and Nagai, Atsushi and Jiang, Donglin
Angewandte Chemie (International ed.), ISSN 1433-7851, 03/2012, Volume 51, Issue 11, pp. 2618 - 2622
conducting materials | electron transport | porphyrinoids | ambipolar materials | covalent organic frameworks | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Conduction | Covalence | Stacking | Photoconductivity | Transport | Two dimensional | Carrier transport | Switching | Porphyrins
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6. Full Text How does acetonitrile modulate single-walled carbon nanotube diameter during CVD growth?
by Eveleens, Clothilde A and Irle, Stephan and Page, Alister J and Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Carbon (New York), ISSN 0008-6223, 05/2019, Volume 146, Issue C, pp. 535 - 541
Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Multidisciplinary | Chemistry, Physical | Science & Technology | Molecular dynamics | Nitriles | Hydrogen | Chemical vapor deposition | Nanotubes | Nucleation | Quantum chemistry | Cyanides | Carbon | Density | Organic chemistry | Acetonitrile | Kinetics | Single wall carbon nanotubes | MATERIALS SCIENCE
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7. Full Text Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature
by Witek, Henryk A and Irle, Stephan
Carbon (New York), ISSN 0008-6223, 04/2016, Volume 100, pp. 484 - 491
Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Multidisciplinary | Chemistry, Physical | Science & Technology | Raman spectroscopy | Analysis
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8. Full Text Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
by Nishimoto, Yoshio and Fedorov, Dmitri G and Irle, Stephan
Journal of chemical theory and computation, ISSN 1549-9618, 11/2014, Volume 10, Issue 11, pp. 4801 - 4812
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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9. Full Text Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests
by Ousaka, Naoki and Yamamoto, Shinya and Iida, Hiroki and Iwata, Takuya and Ito, Shingo and Hijikata, Yuh and Irle, Stephan and Yashima, Eiji and Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Nature communications, ISSN 2041-1723, 03/2019, Volume 10, Issue 1, pp. 1457 - 1457
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Encapsulation | Stereoselectivity | Organic chemistry | Handedness | Quantum chemistry | Helices | Hydrogen atoms | Enantiomers | Helicity
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10. Full Text Polymorphism of [6]Cycloparaphenylene for Packing Structure-dependent Host–Guest Interaction
by Fukushima, Tomohiro and Sakamoto, Hirotoshi and Tanaka, Kohei and Hijikata, Yuh and Irle, Stephan and Itami, Kenichiro
Chemistry letters, ISSN 0366-7022, 6/2017, Volume 46, Issue 6, pp. 855 - 857
Coordination Asymmetry | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Organic chemistry | Entrapment | Open channels | Molecular structure | Benzene | Crystal structure | Polymorphism
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11. Full Text Structural transformations of graphene exposed to nitrogen plasma: Quantum chemical molecular dynamics simulations
by Moon, Seokjin and Hijikata, Yuh and Irle, Stephan
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2019, Volume 21, Issue 23, pp. 12112 - 12120
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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