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Journal Articles

A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations

Yanrong Jiang, Wenjin Cao, Zhubin Hu, Zhongyao Yue, Chunyuan Bai, Ruxin Li, Zhi Liu, Xue-Bin Wang, Peng Peng

J. Chem. Phys. 161, 054311 (2024)

https://doi.org/10.1063/5.0218918

Published: August 2024

View article titled, A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations

Journal Articles

Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study

Idney Brandão, Herbert C. Georg, Marcos A. Castro, Tertius L. Fonseca

J. Chem. Phys. 161, 034503 (2024)

https://doi.org/10.1063/5.0215931

Published: July 2024

View article titled, Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study

Journal Articles

Mutual synergistic regulation of chloride anion and cesium cation binding using a new designed macrocyclic multi-functional sites receptor: A case of DFT computational prediction

Kun Yuan, Qingqing Yao, Yanzhi Liu

J. Chem. Phys. 161, 034305 (2024)

https://doi.org/10.1063/5.0214995

Published: July 2024

View article titled, Mutual synergistic regulation of chloride anion and cesium cation binding using a new designed macrocyclic multi-functional sites receptor: A case of DFT computational prediction

Journal Articles

Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution

Maxime Labat, Emmanuel Giner, Guillaume Jeanmairet

J. Chem. Phys. 161, 014113 (2024)

https://doi.org/10.1063/5.0213426

Published: July 2024

View article titled, Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution

Journal Articles

Solvent effect in H-BEA catalyzed cyclohexanol dehydration reaction

Sha Li, Huimin Chen

J. Chem. Phys. 160, 231101 (2024)

https://doi.org/10.1063/5.0211554

Published: June 2024

View article titled, Solvent effect in H-BEA catalyzed cyclohexanol dehydration reaction

Journal Articles

Mixing water, sugar, and lipid: Conformations of isolated and micro-hydrated glycolipids in the gas phase

Ander Camiruaga, Alexandra Gouasmat, Jean-Marie Beau, Yann Bourdreux, Maélie Causse, Nathan Chapelle, Gilles Doisneau, Gildas Goldsztejn, Dominique Urban, Pierre Çarçabal

J. Chem. Phys. 160, 214313 (2024)

https://doi.org/10.1063/5.0211435

Published: June 2024

View article titled, Mixing water, sugar, and lipid: Conformations of isolated and micro-hydrated glycolipids in the gas phase

Journal Articles

pH-sensitive spontaneous decay of functionalized carbon dots in solutions

Denise Dilshener, Drew F. Parsons, Johannes Fiedler

J. Chem. Phys. 160, 214103 (2024)

https://doi.org/10.1063/5.0201261

Published: June 2024

View article titled, pH-sensitive spontaneous decay of functionalized carbon dots in solutions

Journal Articles

Conformational and environmental effects on the electronic and vibrational properties of dyes for solar cell devices

Edoardo Buttarazzi, Antonio Inchingolo, Danilo Pedron, Marta Erminia Alberto, Elisabetta Collini, Alessio Petrone

J. Chem. Phys. 160, 204301 (2024)

https://doi.org/10.1063/5.0207770

Published: May 2024

View article titled, Conformational and environmental effects on the electronic and vibrational properties of dyes for solar cell devices

Journal Articles

Ultrafast restricted intramolecular rotation in molecules with aggregation induced emission

Xiao Hu, Dongdong Wang, Yanmei Wang, Ye Wang, Song Zhang

J. Chem. Phys. 160, 154302 (2024)

https://doi.org/10.1063/5.0200622

Published: April 2024

View article titled, Ultrafast restricted intramolecular rotation in molecules with aggregation induced emission

Includes: Supplementary data

Journal Articles

The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics

Mattia Bondanza, Tommaso Nottoli, Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, Benedetta Mennucci

J. Chem. Phys. 160, 134106 (2024)

https://doi.org/10.1063/5.0198251

Published: April 2024

View article titled, The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics

Includes: Supplementary data

Journal Articles

Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Patrick R. Batista, Lucas C. Ducati, Jochen Autschbach

J. Chem. Phys. 160, 114307 (2024)

https://doi.org/10.1063/5.0196853

Published: March 2024

View article titled, Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Includes: Supplementary data

Journal Articles

Unraveling the mystery of solvation-dependent fluorescence of fluorescein dianion using computational study

Abheek Roy, Suvadip Samanta, Soumyadip Ray, Sunil Kumar S, Padmabati Mondal

J. Chem. Phys. 160, 034302 (2024)

https://doi.org/10.1063/5.0180218

Published: January 2024

View article titled, Unraveling the mystery of solvation-dependent fluorescence of fluorescein dianion using computational study

Includes: Supplementary data

Journal Articles

Two potential paths for OH radical formation on surfaces of pure water microdroplets

Piotr Skurski, Jack Simons

J. Chem. Phys. 160, 034708 (2024)

https://doi.org/10.1063/5.0188908

Published: January 2024

View article titled, Two potential paths for OH radical formation on surfaces of pure water microdroplets

Journal Articles

First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study

Charlotte Bouquiaux, Pierre Beaujean, Tárcius N. Ramos, Frédéric Castet, Vincent Rodriguez, Benoît Champagne

J. Chem. Phys. 159, 174307 (2023)

https://doi.org/10.1063/5.0174979

Published: November 2023

View article titled, First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study

Includes: Supplementary data

Journal Articles

Synthesis mechanism of four metallic Cyclo-N₅⁻ energetic materials: A theoretical Perspective

Xiang Li, Yao Long, Chong Zhang, Chengguo Sun, Bingcheng Hu, Lei Qin, Jun Chen

J. Chem. Phys. 159, 124305 (2023)

https://doi.org/10.1063/5.0167200

Published: September 2023

View article titled, Synthesis mechanism of four metallic Cyclo-N5− energetic materials: A theoretical Perspective

Journal Articles

Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities

Leandro R. Franco, Tertius L. Fonseca, Kaline Coutinho, Herbert C. Georg

J. Chem. Phys. 159, 074303 (2023)

https://doi.org/10.1063/5.0158994

Published: August 2023

View article titled, Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities

Includes: Supplementary data

Journal Articles

A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model

Rae A. Corrigan, Andrew C. Thiel, Jack R. Lynn, Thomas L. Casavant, Pengyu Ren, Jay W. Ponder, Michael J. Schnieders

J. Chem. Phys. 159, 054102 (2023)

https://doi.org/10.1063/5.0158914

Published: August 2023

View article titled, A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model

Includes: Supplementary data

Journal Articles

Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach

Tárcius N. Ramos, Leandro R. Franco, Daniel L. Silva, Sylvio Canuto

J. Chem. Phys. 159, 024309 (2023)

https://doi.org/10.1063/5.0152308

Published: July 2023

View article titled, Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach

Includes: Supplementary data

Journal Articles

Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

Lana J. Farren, Najib Sharifi, Stuart M. Clarke, Radomir I. Slavchov

J. Chem. Phys. 158, 214503 (2023)

https://doi.org/10.1063/5.0137052

Published: June 2023

View article titled, Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

Includes: Supplementary data

Journal Articles

Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations

Paul Katzberger, Sereina Riniker

J. Chem. Phys. 158, 204101 (2023)

https://doi.org/10.1063/5.0147027

Published: May 2023

View article titled, Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations

Includes: Supplementary data

NARROW

Topics

A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations

Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study

Mutual synergistic regulation of chloride anion and cesium cation binding using a new designed macrocyclic multi-functional sites receptor: A case of DFT computational prediction

Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution

Solvent effect in H-BEA catalyzed cyclohexanol dehydration reaction

Mixing water, sugar, and lipid: Conformations of isolated and micro-hydrated glycolipids in the gas phase

pH-sensitive spontaneous decay of functionalized carbon dots in solutions

Conformational and environmental effects on the electronic and vibrational properties of dyes for solar cell devices

Ultrafast restricted intramolecular rotation in molecules with aggregation induced emission

The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics

Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Unraveling the mystery of solvation-dependent fluorescence of fluorescein dianion using computational study

Two potential paths for OH radical formation on surfaces of pure water microdroplets

First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study

Synthesis mechanism of four metallic Cyclo-N₅⁻ energetic materials: A theoretical Perspective

Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities

A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model

Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach

Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations

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