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Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
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Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function

Roemelt, Michael ; Neese, Frank

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3069-3083 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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12
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
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The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Fogueri, Uma R ; Kozuch, Sebastian ; Karton, Amir ; Martin, Jan M.L

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (10), p.2269-2277 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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13
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
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How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Hait, Diptarka ; Head-Gordon, Martin

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (30), p.19800-19810 [Periódico revisado por pares]

England: Royal Society of Chemistry

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14
Tunable Electronic Coupling and Driving Force in Structurally Well-Defined Tetracene Dimers for Molecular Singlet Fission: A Computational Exploration Using Density Functional Theory
Tunable Electronic Coupling and Driving Force in Structurally Well-Defined Tetracene Dimers for Molecular Singlet Fission: A Computational Exploration Using Density Functional Theory
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Tunable Electronic Coupling and Driving Force in Structurally Well-Defined Tetracene Dimers for Molecular Singlet Fission: A Computational Exploration Using Density Functional Theory

Vallett, Paul J ; Snyder, Jamie L ; Damrauer, Niels H

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (42), p.10824-10838 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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15
Circular Dichroism of (Di)methyl- and Diaza[6]helicenes. A Combined Theoretical and Experimental Study
Circular Dichroism of (Di)methyl- and Diaza[6]helicenes. A Combined Theoretical and Experimental Study
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Circular Dichroism of (Di)methyl- and Diaza[6]helicenes. A Combined Theoretical and Experimental Study

Nakai, Yoshito ; Mori, Tadashi ; Inoue, Yoshihisa

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-01, Vol.117 (1), p.83-93 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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16
Complete Raman Spectral Assignment of Methanol in the C–H Stretching Region
Complete Raman Spectral Assignment of Methanol in the C–H Stretching Region
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Complete Raman Spectral Assignment of Methanol in the C–H Stretching Region

Yu, Yuanqin ; Wang, Yuxi ; Lin, Ke ; Hu, Naiyin ; Zhou, Xiaoguo ; Liu, Shilin

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-05, Vol.117 (21), p.4377-4384 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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17
Mass Accommodation of Water: Bridging the Gap Between Molecular Dynamics Simulations and Kinetic Condensation Models
Mass Accommodation of Water: Bridging the Gap Between Molecular Dynamics Simulations and Kinetic Condensation Models
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Mass Accommodation of Water: Bridging the Gap Between Molecular Dynamics Simulations and Kinetic Condensation Models

Julin, Jan ; Shiraiwa, Manabu ; Miles, Rachael E. H ; Reid, Jonathan P ; Pöschl, Ulrich ; Riipinen, Ilona

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-01, Vol.117 (2), p.410-420 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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18
Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis
Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis
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Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis

Zhao, Zhen ; Shklyaev, Oleg E ; Nili, Abdolmajid ; Mohamed, Mohamed Naseer Ali ; Kubicki, James D ; Crespi, Vincent H ; Zhong, Linghao

J. Phys. Chem. A, 2013-03, Vol.117 (12), p.2580-2589 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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19
Electronic Spectra of the Protonated Indole Chromophore in the Gas Phase
Electronic Spectra of the Protonated Indole Chromophore in the Gas Phase
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Electronic Spectra of the Protonated Indole Chromophore in the Gas Phase

Alata, Ivan ; Bert, Johan ; Broquier, Michel ; Dedonder, Claude ; Feraud, Géraldine ; Grégoire, Gilles ; Soorkia, Satchin ; Marceca, Ernesto ; Jouvet, Christophe

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-05, Vol.117 (21), p.4420-4427 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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20
Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes
Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes
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Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes

Schatschneider, Bohdan ; Monaco, Stephen ; Tkatchenko, Alexandre ; Liang, Jian-Jie

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (34), p.8323-8331 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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