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Publication search results
found 178 matches
- 2022
- Ali Abbasi, Sepideh Amjad-Iranagh, Bahram Dabir:
CellSys: An open-source tool for building initial structures for bio-membranes and drug-delivery systems. J. Comput. Chem. 43(5): 331-339 (2022) - Yusif Abdullayev, Ramil Rzayev, Jochen Autschbach:
Computational mechanistic studies on persulfate assisted p-phenylenediamine polymerization. J. Comput. Chem. 43(19): 1313-1319 (2022) - Andrei V. Afonin, Danuta Rusinska-Roszak:
Guide to tuning the chalcone molecular properties based on the push-pull effect energy scale created via the molecular tailoring approach. J. Comput. Chem. 43(9): 631-643 (2022) - Andrei V. Afonin, Danuta Rusinska-Roszak:
Molecular tailoring approach as tool for revealing resonance-assisted hydrogen bond: Case study of Z-pyrrolylenones with the NH⋯OС intramolecular hydrogen bond. J. Comput. Chem. 43(23): 1596-1607 (2022) - Eric Alcaide, Stella Biderman, Amalio Telenti, M. Cyrus Maher:
MP-NeRF: A massively parallel method for accelerating protein structure reconstruction from internal coordinates. J. Comput. Chem. 43(1): 74-78 (2022) - Jemal Mohamed Ali, Ahmed Mustefa Mohammed, Yedilfana Setarge Mekonnen:
Mechanistic study on the coupling reaction of CO2 with propylene oxide catalyzed by (CH3)4PI·MgCl2. J. Comput. Chem. 43(14): 961-971 (2022) - Nikolai Andreadi, Dmitry V. Zankov, Kirill Karpov, Artem Mitrofanov:
Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules. J. Comput. Chem. 43(21): 1434-1441 (2022) - Hesam Arabzadeh, Chengwen Liu, Orlando Acevedo, Pengyu Y. Ren, Wei Yang, Thomas Albrecht-Schönzart:
Hydration of divalent lanthanides, Sm2+ and Eu2+: A molecular dynamics study with polarizable AMOEBA force field. J. Comput. Chem. 43(19): 1286-1297 (2022) - Davide Avagliano, Matteo Bonfanti, Artur Nenov, Marco Garavelli:
Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM. J. Comput. Chem. 43(24): 1641-1655 (2022) - Hiromi Baba, Ryo Urano, Tetsuro Nagai, Susumu Okazaki:
Cover Image. J. Comput. Chem. 43(28): i (2022) - Hiromi Baba, Ryo Urano, Tetsuro Nagai, Susumu Okazaki:
Prediction of self-diffusion coefficients of chemically diverse pure liquids by all-atom molecular dynamics simulations. J. Comput. Chem. 43(28): 1892-1900 (2022) - Jan Badorrek, Michael Walter:
Computational study on noncovalent interactions between (n, n) single-walled carbon nanotubes and simple lignin model-compounds. J. Comput. Chem. 43(5): 340-348 (2022) - Gyun-Tack Bae, Christine M. Aikens:
Time-dependent density functional theory study of the optical properties of tetrahedral aluminum nanoparticles. J. Comput. Chem. 43(15): 1033-1041 (2022) - Kristoffer T. Bæk, Kasper P. Kepp:
Data set and fitting dependencies when estimating protein mutant stability: Toward simple, balanced, and interpretable models. J. Comput. Chem. 43(8): 504-518 (2022) - Fangyun Bai, Kin Ming Puk, Jin Liu, Hongyu Zhou, Peng Tao, Wenyong Zhou, Shouyi Wang:
Sparse group selection and analysis of function-related residue for protein-state recognition. J. Comput. Chem. 43(20): 1342-1354 (2022) - Bónis Barcza, Ádám B. Szirmai, Katalin J. Szántó, Attila Tajti, Péter G. Szalay:
Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles. J. Comput. Chem. 43(16): 1079-1093 (2022) - German P. Barletta, Matias Barletta, Tadeo E. Saldaño, Sebastian Fernandez Alberti:
Analysis of changes of cavity volumes in predefined directions of protein motions and cavity flexibility. J. Comput. Chem. 43(6): 391-401 (2022) - Enrico Benassi:
An inexpensive density functional theory-based protocol to predict accurate 19F-NMR chemical shifts. J. Comput. Chem. 43(3): 170-183 (2022) - Fatima-Zohra Benchehaima, Michael Springborg, Majda Sekkal-Rahal:
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains. J. Comput. Chem. 43(25): 1701-1718 (2022) - Zsolt Benedek, Paula Timár, Tibor Szilvási, Gergely Barcza:
Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn-Sham orbitals be more beneficial than Hartree-Fock orbitals? J. Comput. Chem. 43(32): 2103-2120 (2022) - Samuel Bertolini, Timo Jacob:
Valence energy correction for electron reactive force field. J. Comput. Chem. 43(12): 870-878 (2022) - Ritam R. Borah, Rinu P. Deka:
Stabilization of Zn group dimers: A theoretical study. J. Comput. Chem. 43(25): 1719-1724 (2022) - Ariadni Boziki, Pablo Baudin, Elisa Liberatore, Negar Ashari Astani, Ursula Rothlisberger:
A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3. J. Comput. Chem. 43(8): 577-582 (2022) - Alice E. Brankin, Philip Fowler:
Predicting antibiotic resistance in complex protein targets using alchemical free energy methods. J. Comput. Chem. 43(26): 1771-1782 (2022) - Tomás Bruce-Chwatt, Kevin J. Naidoo:
Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bonding. J. Comput. Chem. 43(26): 1802-1813 (2022) - Jakub Brzeski:
The influence of tetrel bonds on the acidities of group 14 tetrafluoride - inorganic acid complexes. J. Comput. Chem. 43(9): 611-618 (2022) - Agnieszka Brzyska, Krzysztof Wolinski:
Search for transition states with external forces. J. Comput. Chem. 43(9): 598-610 (2022) - Matthew J. Burn, Paul L. A. Popelier:
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation. J. Comput. Chem. 43(31): 2084-2098 (2022) - Roberto Cammi, Bo Chen:
The second derivative of the electronic energy with respect to the compression scaling factor in the XP-PCM model: Theory and applications to compression response functions of atoms. J. Comput. Chem. 43(17): 1176-1185 (2022) - Linda Campos-Fernández, Rocío Ortiz-Muñiz, Edith Cortés-Barberena, Sergio Mares Sámano, Ramón Garduño-Juárez, Catalina Soriano-Correa:
Imidazole and nitroimidazole derivatives as NADH-fumarate reductase inhibitors: Density functional theory studies, homology modeling, and molecular docking. J. Comput. Chem. 43(23): 1573-1595 (2022)
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