Journal of computational chemistry

Keyphrases

Publications

volume 45, number 22, 2024

Bhuvanesh Sridharan, Animesh Sinha, Jai Bardhan, Rohit Modee, Masahiro Ehara, U Deva Priyakumar
Deep reinforcement learning in chemistry: A review. Journal of computational chemistry 45 (22) (2024)
Filip Cernatic, Emmanuel Fromager
Extended N-centered ensemble density functional theory of double electronic excitations. Journal of computational chemistry 45 (22) (2024)

volume 45, number 23, 2024

Bundit Boonyarit, Nattawin Yamprasert, Pawit Kaewnuratchadasorn, Jiramet Kinchagawat, Chanatkran Prommin, Thanyada Rungrotmongkol, Sarana Nutanong
GraphEGFR: Multi-task and transfer learning based on molecular graph attention mechanism and fingerprints improving inhibitor bioactivity prediction for EGFR family proteins on data scarcity. Journal of computational chemistry 45 (23) (2024)
Bundit Boonyarit, Nattawin Yamprasert, Pawit Kaewnuratchadasorn, Jiramet Kinchagawat, Chanatkran Prommin, Thanyada Rungrotmongkol, Sarana Nutanong
GraphEGFR: Multi-task and transfer learning based on molecular graph attention mechanism and fingerprints improving inhibitor bioactivity prediction for EGFR family proteins on data scarcity. Journal of computational chemistry 45 (23) (2024)
Hannah M Baumann, David L Mobley
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of computational chemistry 45 (23) (2024)
Hannah M Baumann, David L Mobley
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of computational chemistry 45 (23) (2024)
Pierraffaele Barretta, Stefano Scoditti, Daniele Belletto, Fortuna Ponte, Vincenzo Vigna, Gloria Mazzone, Emilia Sicilia
Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT-related properties. Journal of computational chemistry 45 (23) (2024)
Hannah M Baumann, David L Mobley
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of computational chemistry 45 (23) (2024)
Hannah M Baumann, David L Mobley
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of computational chemistry 45 (23) (2024)
Nicolas Poirier, Jakob S Kottmann, Alán Aspuru-Guzik, Luc Mongeau, Alireza Najafi-Yazdi
Range-separated density functional theory using multiresolution analysis and quantum computing. Journal of computational chemistry 45 (23) (2024)
Dávid P Jelenfi, Attila Tajti, Péter G Szalay
Interpretation of molecular electron transport in ab initio many-electron framework incorporating zero-point nuclear motion effects. Journal of computational chemistry 45 (23) (2024)
Muzammil Kabier, Nicola Gambacorta, Daniela Trisciuzzi, Sunil Kumar, Nicolotti Orazio, Bijo Mathew
MzDOCK: A free ready-to-use GUI-based pipeline for molecular docking simulations. Journal of computational chemistry 45 (23) (2024)

volume 45, number 24, 2024

Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi
t 2 g d orbital ordering patterns in KBF 3 (B = Sc, Ti, Fe, Co) perovskites. Journal of computational chemistry 45 (24) (2024)
Anthony Scemama, Andreas Savin
Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection. Journal of computational chemistry 45 (24) (2024)
Aurélien Moncomble, Jean-Paul Cornard
Orthogonal effect of exchange and correlation parameters in density functional theory to compute geometric and spectroscopic quantities. Journal of computational chemistry 45 (24) (2024)
Ulviyya Askerova, Yusif Abdullayev, Namiq Shikhaliyev, Abel Maharramov, Valentine G Nenajdenko, Jochen Autschbach
Computational exploration of the copper(I)-catalyzed conversion of hydrazones to dihalogenated vinyldiazene derivatives. Journal of computational chemistry 45 (24) (2024)
Bin-Bin Pei, Hongjuan Yang, Cai-Yue Gao, Yuan Man, Yonggang Yang, Si-Dian Li
Restriction on molecular fluxionality by substitution: A case study for the 1,10-dicyanobullvalene. Journal of computational chemistry 45 (24) (2024)
Daniele Belletto, Vincenzo Vigna, Pierraffaele Barretta, Fortuna Ponte, Gloria Mazzone, Stefano Scoditti, Emilia Sicilia
Computational assessment of the use of graphene-based nanosheets as Pt II chemotherapeutics delivery systems. Journal of computational chemistry 45 (24) (2024)

volume 45, number 25, 2024

volume 45, number 26, 2024

Kenji Sugisaki, Tatsuya Nakano, Yuji Mochizuki
Size-consistency and orbital-invariance issues revealed by VQE-UCCSD calculations with the FMO scheme. Journal of computational chemistry 45 (26) (2024)
Nghia Nguyen Thi Minh, Carolin König
The role of microenvironments on computed vibrationally-resolved emission spectra: The case of oxazines. Journal of computational chemistry 45 (26) (2024)
Felix R S Purtscher, Thomas S Hofer
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structures. Journal of computational chemistry 45 (26) (2024)
Enric Petrus, Jordi Buils, Diego Garay-Ruiz, Mireia Segado-Centellas, Carles Bo
POMSimulator: An open-source tool for predicting the aqueous speciation and self-assembly mechanisms of polyoxometalates. Journal of computational chemistry 45 (26) (2024)
Lam H Nguyen, Thanh N Truong
Nature of partial sigma bond. Journal of computational chemistry 45 (26) (2024)
Orlando Crescenzi, Giuseppe Graziano
The interaction of thiocyanate with peptides-A computational study. Journal of computational chemistry 45 (26) (2024)
Gennaro Vincenzo Sannino, Adriana Pecoraro, Paola Delli Veneri, Michele Pavone, Ana Belén Muñoz-García
Effective prediction of SnO 2 conduction band edge potential: The key role of surface oxygen vacancies. Journal of computational chemistry 45 (26) (2024)

volume 45, number 27, 2024

Patrick Chaquin, Franck Fuster, Alexis Markovits
How the addition of atomic hydrogen to a multiple bond can be catalyzed by water molecules. Journal of computational chemistry 45 (27) (2024)
Walter Filgueira de Azevedo, Rodrigo Quiroga, Marcos Ariel Villarreal, Nelson José Freitas da Silveira, Gabriela Bitencourt-Ferreira, Amauri Duarte da Silva, Martina Veit-Acosta, Patricia Rufino Oliveira, Marco Tutone, Nadezhda Biziukova, Vladimir Poroikov, Olga Tarasova, Stéphaine Baud
SAnDReS 2.0: Development of machine-learning models to explore the scoring function space. Journal of computational chemistry 45 (27) (2024)
Thijs Stuyver
TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input. Journal of computational chemistry 45 (27) (2024)
Kai Wang, Jun Zhao, Junji Guo, Shanbao Chen, Yapeng Zhao, Jiaye Chen, Yarui Wang, Le Liu, Chaoyong Wang, Zhiqing Liu
Magnetic properties of CrMnGe n (n = 3-20) clusters. Journal of computational chemistry 45 (27) (2024)
Aurore E F Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L Perrin, Pierre-Adrien Payard
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation. Journal of computational chemistry 45 (27) (2024)
Shao-Ze Zhang, De-En Jiang, Nan Zhou, Jiaxing Tang, Keyu Zhang, Yin Li, Junxian Hu, Changjun Peng, Honglai Liu, Bin Yang, Yaochun Yao
Ionic liquids intercalation in titanium carbide MXenes: A first-principles investigation. Journal of computational chemistry 45 (27) (2024)
Vincent Tognetti, Laurent Joubert
Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction. Journal of computational chemistry 45 (27) (2024)

volume 45, number 28, 2024

Kanishka Singh, Ka Hei Lee, Daniel Peláez, Annika Bande
Accelerating wavepacket propagation with machine learning. Journal of computational chemistry 45 (28) (2024)
F Pakzad, K Eskandari
Exploring the influence of metal cations on individual hydrogen bonds in Watson-Crick guanine-cytosine DNA base pair: An interacting quantum atoms analysis. Journal of computational chemistry 45 (28) (2024)
Linlin Jia, Éric Brémond, Larissa Zaida, Benoit Gaüzère, Vincent Tognetti, Laurent Joubert
Predicting redox potentials by graph-based machine learning methods. Journal of computational chemistry 45 (28) (2024)
F Pakzad, K Eskandari
Exploring the influence of metal cations on individual hydrogen bonds in Watson-Crick guanine-cytosine DNA base pair: An interacting quantum atoms analysis. Journal of computational chemistry 45 (28) (2024)
Hugo Petitjean, Aude Giard, Jean-Pierre Flament, Catherine Berthomieu, Dorothée Berthomieu
Fast vibrational analysis of molecular systems. Journal of computational chemistry 45 (28) (2024)
Francesco Muniz-Miranda, Alfonso Pedone, Maria Cristina Menziani
Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study. Journal of computational chemistry 45 (28) (2024)
Kanishka Singh, Ka Hei Lee, Daniel Peláez, Annika Bande
Accelerating wavepacket propagation with machine learning. Journal of computational chemistry 45 (28) (2024)
Govindan Subramanian, Kanika Manchanda, Yirong Mo, Rohit Y Sathe, Prasad V Bharatam
Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside. Journal of computational chemistry 45 (28) (2024)
Linlin Jia, Éric Brémond, Larissa Zaida, Benoit Gaüzère, Vincent Tognetti, Laurent Joubert
Predicting redox potentials by graph-based machine learning methods. Journal of computational chemistry 45 (28) (2024)
Govindan Subramanian, Kanika Manchanda, Yirong Mo, Rohit Y Sathe, Prasad V Bharatam
Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside. Journal of computational chemistry 45 (28) (2024)
Francesco Muniz-Miranda, Alfonso Pedone, Maria Cristina Menziani
Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study. Journal of computational chemistry 45 (28) (2024)