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Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes
Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes
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Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes

Muhammad, Shabbir ; Minami, Takuya ; Fukui, Hitoshi ; Yoneda, Kyohei ; Minamide, Shu ; Kishi, Ryohei ; Shigeta, Yasuteru ; Nakano, Masayoshi

International journal of quantum chemistry, 2013-02, Vol.113 (4), p.592-598 [Periódico revisado por pares]

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2
Global optimization of clusters using electronic structure methods
Global optimization of clusters using electronic structure methods
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Global optimization of clusters using electronic structure methods

Heiles, Sven ; Johnston, Roy L.

International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2091-2109 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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3
Evaluation of the molecular static and dynamic first hyperpolarizabilities
Evaluation of the molecular static and dynamic first hyperpolarizabilities
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Evaluation of the molecular static and dynamic first hyperpolarizabilities

de Wergifosse, Marc ; Liégeois, Vincent ; Champagne, Benoît

International journal of quantum chemistry, 2014-07, Vol.114 (14), p.900-910 [Periódico revisado por pares]

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4
MODYLAS: A highly parallelized general-purpose molecular dynamics simulation program
MODYLAS: A highly parallelized general-purpose molecular dynamics simulation program
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MODYLAS: A highly parallelized general-purpose molecular dynamics simulation program

Yoshii, Noriyuki ; Andoh, Yoshimichi ; Fujimoto, Kazushi ; Kojima, Hidekazu ; Yamada, Atsushi ; Okazaki, Susumu

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.342-348 [Periódico revisado por pares]

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5
Massively parallel MP2-F12 calculations on the K computer
Massively parallel MP2-F12 calculations on the K computer
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Massively parallel MP2-F12 calculations on the K computer

Ohnishi, Yu-ya ; Ishimura, Kazuya ; Ten-no, Seiichiro

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.333-341 [Periódico revisado por pares]

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6
NTChem: A high-performance software package for quantum molecular simulation
NTChem: A high-performance software package for quantum molecular simulation
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NTChem: A high-performance software package for quantum molecular simulation

Nakajima, Takahito ; Katouda, Michio ; Kamiya, Muneaki ; Nakatsuka, Yutaka

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.349-359 [Periódico revisado por pares]

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7
Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces
Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces
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Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

Manzhos, Sergei ; Dawes, Richard ; Carrington, Tucker

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1012-1020 [Periódico revisado por pares]

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8
Constructing high-dimensional neural network potentials: A tutorial review
Constructing high-dimensional neural network potentials: A tutorial review
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Constructing high-dimensional neural network potentials: A tutorial review

Behler, Jörg

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1032-1050 [Periódico revisado por pares]

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9
A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers
A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers
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A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers

Caccin, Marco ; Li, Zhenwei ; Kermode, James R. ; De Vita, Alessandro

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1129-1139 [Periódico revisado por pares]

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10
QCTFF: On the construction of a novel protein force field
QCTFF: On the construction of a novel protein force field
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QCTFF: On the construction of a novel protein force field

Popelier, Paul L. A.

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1005-1011 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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