Theoretical chemistry accounts

Keyphrases

Publications

volume 142, number 5, 2023

Jonathan E Stevens, Courtney M Pefley, Alice Piatkowski, Zachary R Smith, Nikolina Ognanovich
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition-elimination reactions and acid catalyzed water elimination. Theoretical chemistry accounts 142 (5) (2023)
Jonathan E Stevens, Courtney M Pefley, Alice Piatkowski, Zachary R Smith, Nikolina Ognanovich
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition-elimination reactions and acid catalyzed water elimination. Theoretical chemistry accounts 142 (5) (2023)
Jonathan E Stevens, Courtney M Pefley, Alice Piatkowski, Zachary R Smith, Nikolina Ognanovich
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition-elimination reactions and acid catalyzed water elimination. Theoretical chemistry accounts 142 (5) (2023)
Jonathan E Stevens, Courtney M Pefley, Alice Piatkowski, Zachary R Smith, Nikolina Ognanovich
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition-elimination reactions and acid catalyzed water elimination. Theoretical chemistry accounts 142 (5) (2023)

volume 142, number 8, 2023

Yorick Lassmann, Basile F E Curchod
Probing the sensitivity of ab initio multiple spawning to its parameters. Theoretical chemistry accounts 142 (8) (2023)

volume 140, number 2, 2021

Alla P Toropova, Maria Raškova, Ivan Raška, Andrey A Toropov
The sequence of amino acids as the basis for the model of biological activity of peptides. Theoretical chemistry accounts 140 (2) (2021)

volume 140, number 3, 2021

Yunwen Tao, Wenli Zou, Sadisha Nanayakkara, Marek Freindorf, Elfi Kraka
A revised formulation of the generalized subsystem vibrational analysis (GSVA). Theoretical chemistry accounts 140 (3) (2021)

volume 140, number 9, 2021

Cameron J Mackie, Alessandra Candian, Timothy J Lee, Alexander G G M Tielens
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band. Theoretical chemistry accounts 140 (9) (2021)

volume 139, number 12, 2020

Dennis F Dinu, Maren Podewitz, Hinrich Grothe, Thomas Loerting, Klaus R Liedl
On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations. Theoretical chemistry accounts 139 (12) (2020)

volume 139, number 3, 2020

Sebastian Mai, Maximilian F S J Menger, Marco Marazzi, Dario L Stolba, Antonio Monari, Leticia González
Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) 3 (Dmp)(His124)(Trp122)] + in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study. Theoretical chemistry accounts 139 (3) (2020)

volume 139, number 4, 2020

Erico S Teixeira, Jorge A Morales
Electron nuclear dynamics with plane wave basis sets: complete theory and formalism. Theoretical chemistry accounts 139 (4) (2020)
Manuel F Ruiz-López, Manuel Alcamí
Foreword to the special issue on the "Electronic structure: principles and applications (ESPA 2018)" conference. Theoretical chemistry accounts 139 (4) (2020)

volume 139, number 8, 2020

Tobias F Pascher, Erik Barwa, Christian van der Linde, Martin K Beyer, Milan Ončák
Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)0,1. Theoretical chemistry accounts 139 (8) (2020)
Luidmil Antonov
Favipiravir tautomerism: a theoretical insight. Theoretical chemistry accounts 139 (8) (2020)

volume 138, number 1, 2018

Paul L A Popelier, Peter I Maxwell, Joseph C R Thacker, Ibon Alkorta
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl. Theoretical chemistry accounts 138 (1) (2018)

volume 137, number 12, 2018

Derk P Kooi, Paola Gori-Giorgi
Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes. Theoretical chemistry accounts 137 (12) (2018)

volume 137, 2018

Pavel Silvestrov, G Andrés Cisneros
Insights into conformational changes in AlkD bound to DNA with a yatakemycin adduct from computational simulations. Theoretical chemistry accounts 137 (2018)

volume 136, number 7, 2017

Joseph C R Thacker, Paul L A Popelier
The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change. Theoretical chemistry accounts 136 (7) (2017)

volume 136, 2016

Robert D Skeel, Ruijun Zhao, Carol Beth Post
A minimization principle for transition paths of maximum flux for collective variables. Theoretical chemistry accounts 136 (2016)

volume 135, number 7, 2016

Eric G Kratz, Robert E Duke, G Andrés Cisneros
Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations. Theoretical chemistry accounts 135 (7) (2016)

volume 135, 2016

Maria Grazia Concilio, Alistair J Fielding, Richard Bayliss, Selena G Burgess
Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop. Theoretical chemistry accounts 135 (2016)

volume 135, number 1, 2015

Yuan Yao, Junjun Liu, Fang Zheng, Chang-Guo Zhan
Reaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine. Theoretical chemistry accounts 135 (1) (2015)

volume 134, number 12, 2015

Vincenzo Barone, Malgorzata Biczysko, Camille Latouche, Andrea Pasti
Virtual eyes for technology and cultural heritage: toward computational strategy for new and old indigo-based dyes. Theoretical chemistry accounts 134 (12) (2015)

volume 134, number 2, 2015

Maria M Reif, Chris Oostenbrink
Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization. Theoretical chemistry accounts 134 (2) (2015)

volume 132, number 4, 2013

Stefan E Huber, Tobias Hell, Michael Probst, Alexander Ostermann
Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier method. Theoretical chemistry accounts 132 (4) (2013)

volume 131, 2012

Tamar Schlick, Karunesh Arora, William A Beard, Samuel H Wilson
Perspective: pre-chemistry conformational changes in DNA polymerase mechanisms. Theoretical chemistry accounts 131 (2012)
Timothy J Giese, Darrin M York
Density-functional expansion methods: Grand challenges. Theoretical chemistry accounts 131 (2012)

volume 129, number 1, 2011

Hannah R Leverentz, Jiali Gao, Donald G Truhlar
Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential. Theoretical chemistry accounts 129 (1) (2011)

volume 128, number 1, 2010

Yaoqi Zhou, Yong Duan, Yuedong Yang, Eshel Faraggi, Hongxing Lei
Trends in template/fragment-free protein structure prediction. Theoretical chemistry accounts 128 (1) (2010)