Frontiers of Quantum Chemistry
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20

(FIVE YEARS 0)

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4

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Published By Springer Singapore

9789811056505, 9789811056512

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_18 ◽

2017 ◽

pp. 431-453

Author(s):

Tetsuya Taketsugu ◽

Yu Harabuchi

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics

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Rigorous and Empirical Approaches to Correlated Single-Particle Theories

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_1 ◽

2017 ◽

pp. 1-20 ◽

Author(s):

Johannes T. Margraf ◽

Rodney J. Bartlett

Keyword(s):

Single Particle ◽

Empirical Approaches

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Calculation of Vibrational Spectra of Large Molecules from Their Fragments

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_8 ◽

2017 ◽

pp. 181-197 ◽

Author(s):

Shigeki Yamamoto ◽

Petr Bouř

Keyword(s):

Vibrational Spectra ◽

Large Molecules ◽

Calculation Of Vibrational Spectra

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Embedding Methods in Quantum Chemistry

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_7 ◽

2017 ◽

pp. 139-179 ◽

Author(s):

Albrecht Goez ◽

Johannes Neugebauer

Keyword(s):

Quantum Chemistry ◽

Embedding Methods

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Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_5 ◽

2017 ◽

pp. 87-115 ◽

Author(s):

Bernard Kirtman ◽

Lorenzo Maschio ◽

Michel Rérat ◽

Michael Springborg

Keyword(s):

Magnetic Fields ◽

Response Properties ◽

Electric And Magnetic Fields ◽

Periodic Materials

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Electron Communications and Chemical Bonds

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_14 ◽

2017 ◽

pp. 315-351 ◽

Author(s):

Roman F. Nalewajski

Keyword(s):

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Density Functional Theoretical Studies on Chemical Enhancement of Surface-Enhanced Raman Spectroscopy in Electrochemical Interfaces

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_19 ◽

2017 ◽

pp. 455-482 ◽

Author(s):

Ran Pang ◽

De-Yin Wu ◽

Zhong-Qun Tian

Keyword(s):

Raman Spectroscopy ◽

Density Functional ◽

Surface Enhanced Raman Spectroscopy ◽

Theoretical Studies ◽

Chemical Enhancement ◽

Surface Enhanced ◽

Surface Enhanced Raman ◽

Electrochemical Interfaces

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Quantum Chemistry at the High Pressures: The eXtreme Pressure Polarizable Continuum Model (XP-PCM)

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_12 ◽

2017 ◽

pp. 273-287 ◽

Author(s):

Roberto Cammi

Keyword(s):

Quantum Chemistry ◽

Continuum Model ◽

High Pressures ◽

Polarizable Continuum Model ◽

Extreme Pressure ◽

Polarizable Continuum

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Warming Up Density Functional Theory

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_11 ◽

2017 ◽

pp. 249-271 ◽

Author(s):

Justin C. Smith ◽

Francisca Sagredo ◽

Kieron Burke

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

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Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_6 ◽

2017 ◽

pp. 117-138 ◽

Author(s):

Benoît Champagne ◽

Pierre Beaujean ◽

Marc de Wergifosse ◽

Marcelo Hidalgo Cardenuto ◽

Vincent Liégeois ◽

...

Keyword(s):

Optical Properties ◽

Quantum Chemical ◽

Nonlinear Optical ◽

Second Order ◽

Nonlinear Optical Properties ◽

Chemical Methods ◽

Conjugated Molecules ◽

Quantum Chemical Methods

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