Pacifichem 2015: Physical, Theoretical & Computational Chemistry

Since its founding in 1984, the International Chemical Congress of Pacific Basin Societies (Pacifichem) has been a pre-eminent forum for scientists around the globe to showcase and discuss the most recent leading-edge developments in all areas where chemistry is the core discipline. In its seventh edition, Pacifichem 2015 is anticipated to draw more than 10,000 attendees. With 45 exceptional technical symposia planned for this year’s meeting, the Physical, Theoretical & Computational sessions at Pacifichem will cover a breadth of subjects, such as chemical imaging, single-molecule spectroscopy, ultrafast laser chemistry, plasmon enhanced spectroscopy, photochemistry, electronic structure and dynamics, modeling of gas and condensed-phase systems, among many others.

In this context, we are proud to highlight the groundbreaking work of ACS authors who will be speakers at this event. These authors are pushing the boundaries of chemistry; their work addresses some of the most fundamental challenges in chemical science. We hope you enjoy this collection of articles from some of our leading journals within the physical chemistry realm

 

Accounts of Chemical Research

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

Prev. Article Next Article Table of Contents Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E. Roitberg, and Sergei Tretiak

Accounts of Chemical Research 2014 47 (4), 1155-1164

DOI: 10.1021/ar400263p

 

ACS Catalysis

Influence of Electrolyte Composition and pH on Platinum Electrochemical and/or Chemical Dissolution in Aqueous Acidic Media

Influence of Electrolyte Composition and pH on Platinum Electrochemical and/or Chemical Dissolution in Aqueous Acidic Media

Yoshihisa Furuya, Tetsuya Mashio, Atsushi Ohma, Min Tian, Farhad Kaveh, Diane Beauchemin, and Gregory Jerkiewicz

ACS Catalysis 2015 5 (4), 2605-2614

DOI: 10.1021/cs5016035

 

Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step

Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step

Mehmed Z. Ertem, Neerav Kharche, Victor S. Batista, Mark S. Hybertsen, John C. Tully, and James T. Muckerman

ACS Catalysis 2015 5 (4), 2317-2323

DOI: 10.1021/acscatal.5b00054

ACS Nano

Room Temperature Single-Photon Emission from Individual Perovskite Quantum Dots

Room Temperature Single-Photon Emission from Individual Perovskite Quantum Dots

Young-Shin Park, Shaojun Guo, Nikolay S. Makarov, and Victor I. Klimov

ACS Nano 2015 9 (10), 10386-10393

DOI: 10.1021/acsnano.5b04584

Membrane-Assisted Growth of DNA Origami Nanostructure Arrays

Prev. Article Next Article Table of Contents Membrane-Assisted Growth of DNA Origami Nanostructure Arrays

Samet Kocabey, Susanne Kempter, Jonathan List, Yongzheng Xing, Wooli Bae, Daniel Schiffels, William M. Shih, Friedrich C. Simmel, and Tim Liedl

ACS Nano 2015 9 (4), 3530-3539

DOI: 10.1021/acsnano.5b00161

 

ACS Photonics

The Morphology of Narrow Gaps Modifies the Plasmonic Response

The Morphology of Narrow Gaps Modifies the Plasmonic Response

Rubén Esteban, Garikoitz Aguirregabiria, Andrey G. Borisov, Yumin M. Wang, Peter Nordlander, Garnett W. Bryant, and Javier Aizpurua

ACS Photonics 2015 2 (2), 295-305

DOI: 10.1021/ph5004016

An Optically Controlled Microscale Elevator Using Plasmonic Janus Particles

Prev. Article Next Article Table of Contents An Optically Controlled Microscale Elevator Using Plasmonic Janus Particles

Spas Nedev, Sol Carretero-Palacios, Paul Kühler, Theobald Lohmüller, Alexander S. Urban, Lindsey J. E. Anderson, and Jochen Feldmann

ACS Photonics 2015 2 (4), 491-496

DOI: 10.1021/ph500371z

 

Chemistry of Materials

Open-Circuit Voltage Losses in Selenium-Substituted Organic Photovoltaic Devices from Increased Density of Charge-Transfer States

Open-Circuit Voltage Losses in Selenium-Substituted Organic Photovoltaic Devices from Increased Density of Charge-Transfer States

Dana B. Sulas, Kai Yao, Jeremy J. Intemann, Spencer T. Williams, Chang-Zhi Li, Chu-Chen Chueh, Jeffrey J. Richards, Yuyin Xi, Lilo D. Pozzo, Cody W. Schlenker, Alex K.-Y. Jen, and David S. Ginger

Chemistry of Materials 2015 27 (19), 6583-6591

DOI: 10.1021/acs.chemmater.5b02133

 

Industrial & Engineering Chemistry Research

CO2 Sorption Performance of Composite Polymer/Aminosilica Hollow Fiber Sorbents: An Experimental and Modeling Study

CO2 Sorption Performance of Composite Polymer/Aminosilica Hollow Fiber Sorbents: An Experimental and Modeling Study

Yanfang Fan, Jayashree Kalyanaraman, Ying Labreche, Fateme Rezaei, Ryan P. Lively, Matthew J. Realff, William J. Koros, Christopher W. Jones, and Yoshiaki Kawajiri

Industrial & Engineering Chemistry Research 2015 54 (6), 1783-1795

DOI: 10.1021/ie504603h

 

Inorganic Chemistry

Bi3Cr2.91O11: A Ferromagnetic Insulator from Cr4+/Cr5+ Mixing

Bi3Cr2.91O11: A Ferromagnetic Insulator from Cr4+/Cr5+ Mixing

Wei Yi, Yoshitaka Matsushita, Akira Sato, Kosuke Kosuda, Michiko Yoshitake, and Alexei A. Belik

Inorganic Chemistry 2014 53 (16), 8362-8366

DOI: 10.1021/ic500773b

 

Journal of Chemical Information and Modeling

Role of Water in Ligand Binding to Maltose-Binding Protein: Insight from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory of Solvation

Role of Water in Ligand Binding to Maltose-Binding Protein: Insight from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory of Solvation

WenJuan Huang, Nikolay Blinov, David S. Wishart, and Andriy Kovalenko

Journal of Chemical Information and Modeling 2015 55 (2), 317-328

DOI: 10.1021/ci500520q

 

Molecular Dynamics Studies of the Protein-Protein Interactions in Inhibitor of kappa B Kinase-beta

Prev. Article Next Article Table of Contents Molecular Dynamics Studies of the Protein–Protein Interactions in Inhibitor of κB Kinase-β

Michael R. Jones, Cong Liu, and Angela K. Wilson

Journal of Chemical Information and Modeling 2014 54 (2), 562-572

DOI: 10.1021/ci400720n

 

Journal of Chemical Theory and Computation

Generalized Valence Bond Description of the Ground States (X-1 Sigma(+)(g)) of Homonuclear Pnictogen Diatomic Molecules: N-2, P-2, and As-2

Generalized Valence Bond Description of the Ground States (X1Σg+) of Homonuclear Pnictogen Diatomic Molecules: N2, P2, and As2

Lu T. Xu and Thom H. Dunning, Jr.

Journal of Chemical Theory and Computation 2015 11 (6), 2496-2507

DOI: 10.1021/acs.jctc.5b00104

 

MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation

Prev. Article Next Article Table of Contents MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation

Igor Omelyan and Andriy Kovalenko

Journal of Chemical Theory and Computation 2015 11 (4), 1875-1895

DOI: 10.1021/ct5010438

 

Journal of Physical Chemistry A

Photoactive High Explosives: Linear and Nonlinear Photochemistry of Petrin Tetrazine Chloride

Prev. Article Next Article Table of Contents Photoactive High Explosives: Linear and Nonlinear Photochemistry of Petrin Tetrazine Chloride

Margo T. Greenfield, Shawn D. McGrane, Cindy A. Bolme, Josiah A. Bjorgaard, Tammie R. Nelson, Sergei Tretiak, and R. Jason Scharff

The Journal of Physical Chemistry A 2015 119 (20), 4846-4855

DOI: 10.1021/acs.jpca.5b02092

 

UV Photochemistry of Benzene and Cyclohexadienyl Radical in Solid Parahydrogen

UV Photochemistry of Benzene and Cyclohexadienyl Radical in Solid Parahydrogen

Shin Yi Toh, Pavle Djuricanin, Takamasa Momose, and Jun Miyazaki

The Journal of Physical Chemistry A 2015 119 (11), 2683-2691

DOI: 10.1021/jp5098537

 

Journal of Physical Chemistry B

An ONIOM and MD Investigation of Possible Monofunctional Activity of Human 8-Oxoguanine-DNA Glycosylase (hOgg1)

An ONIOM and MD Investigation of Possible Monofunctional Activity of Human 8-Oxoguanine–DNA Glycosylase (hOgg1)

Jennifer L. Kellie, Katie A. Wilson, and Stacey D. Wetmore

The Journal of Physical Chemistry B 2015 119 (25), 8013-8023

DOI: 10.1021/acs.jpcb.5b04051

 

Interplay of Electrostatics and Hydrophobic Effects in the Metamorphic Protein Human Lymphotactin

Interplay of Electrostatics and Hydrophobic Effects in the Metamorphic Protein Human Lymphotactin

Elif Nihal Korkmaz, Brian F. Volkman, and Qiang Cui

The Journal of Physical Chemistry B 2015 119 (30), 9547-9558

DOI: 10.1021/acs.jpcb.5b02810

 

Journal of Physical Chemistry C

Molecular-Level Studies on Dynamic Behavior of Oligomeric Chain Molecules in Porous Coordination Polymers

Prev. Article Next Article Table of Contents Molecular-Level Studies on Dynamic Behavior of Oligomeric Chain Molecules in Porous Coordination Polymers

Takashi Uemura, Gosuke Washino, Susumu Kitagawa, Hirohide Takahashi, Aiko Yoshida, Kunio Takeyasu, Masayoshi Takayanagi, and Masataka Nagaoka

The Journal of Physical Chemistry C 2015 119 (37), 21504-21514

DOI: 10.1021/acs.jpcc.5b06083

 

Salt and Water Uptake in Nanoconfinement under Applied Electric Field: An Open Ensemble Monte Carlo Study

Salt and Water Uptake in Nanoconfinement under Applied Electric Field: An Open Ensemble Monte Carlo Study

Filip Moucka, Dusan Bratko, and Alenka Luzar

The Journal of Physical Chemistry C 2015 119 (35), 20416-20425

DOI: 10.1021/acs.jpcc.5b04725

 

Journal of Physical Chemistry Letters

Dominant Decomposition Pathways for Ethereal Solvents in Li-O-2 Batteries

Dominant Decomposition Pathways for Ethereal Solvents in Li–O2 Batteries

Jeannette M. García, Hans W. Horn, and Julia E. Rice

The Journal of Physical Chemistry Letters 2015 6 (10), 1795-1799

DOI: 10.1021/acs.jpclett.5b00529

Hexagonal BC3: A Robust Electrode Material for Li, Na, and K Ion Batteries

http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b01110

Rajendra P. Joshi, Burak Ozdemir, Veronica Barone, and Juan E. Peralta

The Journal of Physical Chemistry Letters 2015 6 (14), 2728-2732

DOI: 10.1021/acs.jpclett.5b01110

 

Journal of the American Chemical Society

Electrochemical Tip-Enhanced Raman Spectroscopy

Electrochemical Tip-Enhanced Raman Spectroscopy

Zhi-Cong Zeng, Sheng-Chao Huang, De-Yin Wu, Ling-Yan Meng, Mao-Hua Li, Teng-Xiang Huang, Jin-Hui Zhong, Xiang Wang, Zhi-Lin Yang, and Bin Ren

Journal of the American Chemical Society 2015 137 (37), 11928-11931

DOI: 10.1021/jacs.5b08143

 

Bond-Specific Dissociation Following Excitation Energy Transfer for Distance Constraint Determination in the Gas Phase

Bond-Specific Dissociation Following Excitation Energy Transfer for Distance Constraint Determination in the Gas Phase

Nathan G. Hendricks, Nichole M. Lareau, Sarah M. Stow, John A. McLean, and Ryan R. Julian

Journal of the American Chemical Society 2014 136 (38), 13363-13370

DOI: 10.1021/ja507215q

 

Langmuir

From Hydrodynamic Plumes to Chemical Gardens: The Concentration-Dependent Onset of Tube Formation

From Hydrodynamic Plumes to Chemical Gardens: The Concentration-Dependent Onset of Tube Formation

Bruno C. Batista, Patrick Cruz, and Oliver Steinbock

Langmuir 2014 30 (30), 9123-9129

DOI: 10.1021/la5020175

 

Nano Letters

Far-Field Emission Patterns of Nanowire Light-Emitting Diodes

Far-Field Emission Patterns of Nanowire Light-Emitting Diodes

Junichi Motohisa, Yoshinori Kohashi, and Satoshi Maeda

Nano Letters 2014 14 (6), 3653-3660

DOI: 10.1021/nl501438r

 

Quantum Size Effect in Organometal Halide Perovskite Nanoplatelets

Quantum Size Effect in Organometal Halide Perovskite Nanoplatelets

Jasmina A. Sichert, Yu Tong, Niklas Mutz, Mathias Vollmer, Stefan Fischer, Karolina Z. Milowska, Ramon García Cortadella, Bert Nickel, Carlos Cardenas-Daw, Jacek K. Stolarczyk, Alexander S. Urban, and Jochen Feldmann

Nano Letters 2015 15 (10), 6521-6527

DOI: 10.1021/acs.nanolett.5b02985

 

Organometallics

Organometallic Single-Molecule Magnets

Organometallic Single-Molecule Magnets

Richard A. Layfield

Organometallics 2014 33 (5), 1084-1099

DOI: 10.1021/om401107f