Theoretical chemistry

Results: 969



#Item
361Algorithm / Mathematical logic / Theoretical computer science / Software engineering / ALGOL 68 / Computing / Substituent / Programming language theory / Chemical nomenclature / Organic chemistry

Templates of slides for P3 1 A brief update on your problem (important) Describe in English

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Source URL: www.cs.berkeley.edu

Language: English - Date: 2012-10-09 11:10:53
362Atomic physics / Computational chemistry / Theoretical chemistry / Quantum mechanics / Hartree–Fock method / Fock matrix / Electronic correlation / Quantum dissipation / Atomic orbital / Physics / Chemistry / Quantum chemistry

Chemical Physics Letters[removed]–503 www.elsevier.com/locate/cplett A dynamic mean-field theory for dissipative interacting many-electron systems Satoshi Yokojima a, GuanHua Chen

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:08
363Computational chemistry / Theoretical chemistry / Quantum chemistry / Matrix theory / Matrices / Matrix / Hartree–Fock method / Diagonalizable matrix / Density functional theory / Algebra / Chemistry / Linear algebra

View Online / Journal Homepage / Table of Contents for this issue Chem Soc Rev Dynamic Article Links

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Source URL: yangtze.hku.hk

Language: English - Date: 2012-07-06 06:51:09
364Atomic physics / Emission spectroscopy / Chemical bonding / Theoretical chemistry / Electronic band structure / Photoemission spectroscopy / Angle-resolved photoemission spectroscopy / Electron / Surface states / Chemistry / Physics / Quantum chemistry

Photon Factory Activity Report 2013 #[removed]B 13B/2012G610 Orbital character of valence electronic states of epitaxial silicene on ZrB2[removed]thin film surfaces

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Source URL: pfwww.kek.jp

Language: English - Date: 2014-05-30 02:42:14
365Borazine / Crystal / Wurtzite crystal structure / Benzene / Nanowire / Boron nitride / Optical properties of carbon nanotubes / Chemistry / Emerging technologies / Carbon nanotubes

Chemical Physics Letters[removed]–149 www.elsevier.com/locate/cplett Theoretical interpretation of different nanotube morphologies among Group III (B, Al, Ga) nitrides Min Zhang a, Zhong-Min Su a,*, Li-Kai Yan a

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:09
366Bond-dissociation energy / Theoretical chemistry / Computational chemistry / Hybrid functional

Article pubs.acs.org/JPCA Alternative Approach to Chemical Accuracy: A Neural NetworksBased First-Principles Method for Heat of Formation of Molecules Made of H, C, N, O, F, S, and Cl Jian Sun,*,† Jiang Wu,† Tao Song

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Source URL: yangtze.hku.hk

Language: English - Date: 2014-09-03 08:10:08
367Density functional theory / Equations / Quantum chemistry / Theoretical chemistry / Time-dependent density functional theory / Schrödinger equation / Electronic band structure / Current density / Dirac delta function / Physics / Chemistry / Mathematical analysis

Front. Phys. DOI[removed]s11467[removed]REVIEW ARTICLE Time-dependent density functional theory for quantum transport Yanho Kwok, Yu Zhang, GuanHua Chen†

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Source URL: yangtze.hku.hk

Language: English - Date: 2014-04-07 09:35:56
368Computational chemistry / Density functional theory / Quantum chemistry / Theoretical chemistry / Time-dependent density functional theory / Matrix / Perturbation theory / Chemistry / Physics / Science

JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 17 1 NOVEMBER 2003

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:06
369STING / Token / Residue / Ubiquitin / Chemistry / Science / Biology / Proteins / Mathematical and theoretical biology

Biochemfusion Protein Derivatives Notation (DerNot) Specification version[removed]

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Source URL: www.biochemfusion.com

Language: English - Date: 2014-01-19 13:43:33
370Computational chemistry / Quantum chemistry / Atomic physics / Density functional theory / Hybrid functional / Hartree–Fock method / Basis set / Ab initio quantum chemistry methods / Electronic correlation / Chemistry / Physics / Theoretical chemistry

JOURNAL OF CHEMICAL PHYSICS VOLUME 121, NUMBER[removed]OCTOBER 2004

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:06
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