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Chemical Physics Letters, ISSN 0009-2614, 06/2017, Volume 677, pp. 99 - 106
Conventional quantum chemical and solid-state physical approaches include several problems to accurately calculate solid-state nuclear magnetic resonance (NMR)... 
Solid-state NMR | Chemical shifts | Extrapolation scheme | ORDER | APPROXIMATION | CRYSTAL-STRUCTURE | NUCLEAR-MAGNETIC-RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | Nuclear magnetic resonance | Density functionals | Specific gravity
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2019, Volume 150, Issue 20, p. 204120
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 10/2017, Volume 8, Issue 19, pp. 4826 - 4831
We performed a systematic high-throughput simulation with density functional theory for 11 025 compositions of hybrid organic–inorganic halide compounds in... 
DESIGN | INORGANIC HALIDE PEROVSKITES | LEAD-FREE | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | EMERGENCE | HYBRID PEROVSKITES | LOW-COST | PHOTOVOLTAIC APPLICATIONS | PROGRESS | EFFICIENCY
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2017, Volume 147, Issue 20, p. 204108
We present an accurate single reference coupled cluster theory in which the conventional Fock operator matrix is suitably dressed to simulate the effect of... 
FULL CCSDT MODEL | BASIS SETS | CCSD(TQ) | MOLECULAR CALCULATIONS | TRIPLE | EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | EQUATIONS | CHEMISTRY, PHYSICAL | FORMALISM | ELECTRON CORRELATION | Clusters | Approximation | Economic conditions | Mathematical analysis
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2016, Volume 144, Issue 23, p. 234906
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2017, Volume 147, Issue 7, p. 074110
We introduce a practical calculation scheme for the description of excited electron dynamics in molecular aggregate systems within a local group diabatic Fock... 
WAVEPACKET DYNAMICS | TETRACYANOETHYLENE | AB-INITIO | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | NAPHTHALENE | ENERGY-TRANSFER | RECURRENCE | PROTON-TRANSFER | REAL-TIME | Couplings | Time dependence | Naphthalene | Migration | Dimers | Complex systems | Energy transfer | Electrons | Physics - Chemical Physics
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2015, Volume 142, Issue 7, p. 074109
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 09/2014, Volume 141, Issue 11, p. 114109
We previously reported a screened Hartree-Fock (HF) exchange potential for energy band structure calculations [ T. Shimazaki and Y. Asai, J. Chem. Phys. 130,... 
PSEUDOPOTENTIALS | ELEMENTS | LOCAL-DENSITY APPROXIMATION | SEMICONDUCTORS | GREENS-FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PERIODIC BOUNDARY-CONDITIONS | GAPS
Journal Article
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 5/2018, Volume 2, Issue 21, pp. 14846 - 14854
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2017, Volume 147, Issue 7
A single reference coupled cluster theory that is capable of including the effect ofconnected triple excitations has been developed and implemented. This is... 
Perturbation theory | Operators | Nonlinear equations | Mathematical analysis | Clusters | Ionization potentials | Ground state | Excitation | Linear equations | Equations of motion | Iterative methods
Journal Article
Journal Article
Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 385 - 402
The Douglas-Kroll method is a system for calculating a variety of atomic and molecular systems containing heavy elements within the periodic table. A look at... 
Heavy elements | Molecular theory | Periodic table | Mathematical analysis
Journal Article
Chemical Physics, ISSN 0301-0104, 01/2020, Volume 528, p. 110508
We propose a method using reduced size of Hilbert space to describe an electron dynamics in molecule and aggregate based on our previous theoretical scheme... 
CHARGE-TRANSPORT | CHEMISTRY, PHYSICAL | CONDUCTION | PERFORMANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Physics - Chemical Physics
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2017, Volume 121, Issue 4, pp. 827 - 835
Journal Article
APL Materials, ISSN 2166-532X, 10/2018, Volume 6, Issue 10, pp. 101103 - 101103-8
We performed a high-throughput screening of 29 160 perovskite oxynitrides and oxides in order to discover novel photocatalysts for water splitting by visible... 
AUGMENTED-WAVE METHOD | PHYSICS, APPLIED | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | POTENTIALS | H-2 | IRRADIATION | PHOTOANODE | O-2 | HYDROGEN-PRODUCTION | PHOTOSYNTHESIS | WATER
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 10/2011, Volume 515, Issue 4-6, p. 296
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Analysis | Research institutes
Journal Article