Theoretical study of the radical–radical reactions between HOCH2OO and OH

JOURNAL ARTICLE published August 2022 in Theoretical Chemistry Accounts

Authors: Hongyan Si | Tiancheng Xiang

Preface to the special collection in honour of Vincenzo Barone

JOURNAL ARTICLE published June 2012 in Theoretical Chemistry Accounts

Authors: Nino Russo | Nadia Rega | Carlo Adamo

Elaborating the mechanism of a highly selective fluorescent ‘turn-on’ probe to detect the group IIIA ions: a detailed time-dependent density functional theory study

JOURNAL ARTICLE published July 2022 in Theoretical Chemistry Accounts

Research funded by the open fund of the state key laboratory of molecular reaction dynamics in DICP, CAS (2022_15) | the General Program from Education department of Liaoning Province (LJKZ0534)

Authors: Xiumin Liu | Hengwei Zhang | Yichi Zhang | Yi Wang

Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential

JOURNAL ARTICLE published May 2011 in Theoretical Chemistry Accounts

Authors: Hannah R. Leverentz | Jiali Gao | Donald G. Truhlar

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

JOURNAL ARTICLE published June 2011 in Theoretical Chemistry Accounts

Authors: Radovan Bast | Kenneth Ruud | Antonio Rizzo | Trygve Helgaker

On the anomaly of the quasiclassical product distributions of the $$hbox{OH} +hbox{CO} rightarrowhbox{H} +hbox{CO}_2$$ reaction

JOURNAL ARTICLE published March 2011 in Theoretical Chemistry Accounts

Authors: E. Garcia | A. Saracibar | A. Laganà

On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components

JOURNAL ARTICLE published March 2009 in Theoretical Chemistry Accounts

Authors: Bartłomiej Skwara | Wojciech Bartkowiak | Daniel Luiz Da Silva

CO oxidation on Cu-doped Ag clusters

JOURNAL ARTICLE published February 2013 in Theoretical Chemistry Accounts

Authors: Wenqiang Ma | Fuyi Chen

An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations

JOURNAL ARTICLE published October 2011 in Theoretical Chemistry Accounts

Authors: Raman K. Singh | Takao Tsuneda | Kimihiko Hirao

Rapid Estimation of Basis Set Error and Correlation Energy Based on Mulliken Charges and Mulliken Matrix with the Small 6-31g* Basis Set

JOURNAL ARTICLE published April 2006 in Theoretical Chemistry Accounts

Authors: Sandor Kristyan

Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects

JOURNAL ARTICLE published September 2019 in Theoretical Chemistry Accounts

Research funded by Basic Energy Sciences (DE-SC0012702)

Authors: Bo Yang | Xin-Ping Wu | Laura Gagliardi | Donald G. Truhlar

Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties

JOURNAL ARTICLE published September 2022 in Theoretical Chemistry Accounts

Research funded by Shahid Rajaee Teacher Training University (3564)

Authors: Roya Majidi | Timon Rabczuk

Functional constructions with specified functional derivatives

JOURNAL ARTICLE published December 2016 in Theoretical Chemistry Accounts

Research funded by Alexander von Humboldt-Stiftung (Feodor Lynen fellowship) | Swedish Governement Strategic Research Area in Materials Science on Functional Materials at Linköping University (200900971)

Authors: K. Finzel | Paul W. Ayers

Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene

JOURNAL ARTICLE published March 2004 in Theoretical Chemistry Accounts

Authors: Roberto Cammi | Benedetta Mennucci | Christian Pomelli | Chiara Cappelli | Stefano Corni | Luca Frediani | Gary W. Trucks | Michael J. Frisch

Reactivity of H2O and the Si-terminated surface of silicon carbide studied with ONIOM method

JOURNAL ARTICLE published February 2012 in Theoretical Chemistry Accounts

Authors: Yan Liu | Ke-He Su | Qing-Feng Zeng | Lai-Fei Cheng | Li-Tong Zhang

Photoactivatable platinum(II) compounds: in search of novel anticancer drugs

JOURNAL ARTICLE published December 2015 in Theoretical Chemistry Accounts

Research funded by European Research Council (BE) (Marches - 278845) | Fundación Séneca (ES) (19419/PI/14)

Authors: José P. Cerón-Carrasco | Denis Jacquemin

Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW11O39(ReNC6H5)] n− (n = 2–4)

JOURNAL ARTICLE published April 2009 in Theoretical Chemistry Accounts

Authors: W. Guan | C. G. Liu | P. Song | G. C. Yang | Z. M. Su

DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100)

JOURNAL ARTICLE published February 2023 in Theoretical Chemistry Accounts

Research funded by The World Academy of Sciences (18-032 RG/CHE/AF/AC_I) | Royal Society Leverhulme (LAF\R1\180013)

Authors: Ernest Dumba | Caroline R. Kwawu | Ama Konadu Agyemang | Elliot Menkah | Evans Adei

Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels–Alder reactions with benzene: a density functional theory study

JOURNAL ARTICLE published February 2021 in Theoretical Chemistry Accounts

Research funded by PROM programme (PPI/PRO/2019/1/00018) | FONDECYT - Chile (1180348) | Infrastruktura PL-Grid (PL-Grid Infrastructure)

Authors: Agnieszka Kącka-Zych | Patricia Pérez

A theoretical study of possible point defects incorporated into α-alumina deposited by chemical vapor deposition

JOURNAL ARTICLE published February 2014 in Theoretical Chemistry Accounts

Authors: C. Århammar | F. Silvearv | A. Bergman | S. Norgren | H. Pedersen | R. Ahuja