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Publication search results
found 208 matches
- 2021
- Ola Aarøen, Henrik Kiær, Enrico Riccardi:
PyVisA: Visualization and Analysis of path sampling trajectories. J. Comput. Chem. 42(6): 435-446 (2021) - Dae-Hwan Ahn, Jong-Won Song:
Assessment of long-range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts. J. Comput. Chem. 42(7): 505-515 (2021) - Santiago Alonso-Gil:
MonteCarbo: A software to generate and dock multifunctionalized ring molecules. J. Comput. Chem. 42(21): 1526-1534 (2021) - Abdallah Ammar, Lorenzo Ugo Ancarani, Arnaud Leclerc:
A complex Gaussian approach to molecular photoionization. J. Comput. Chem. 42(32): 2294-2305 (2021) - Rasmus Andersson, Fabian Årén, Alejandro A. Franco, Patrik Johansson:
CHAMPION: Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkit. J. Comput. Chem. 42(23): 1632-1642 (2021) - Yoshimichi Andoh, Shin'ichi Ichikawa, Tatsuya Sakashita, Noriyuki Yoshii, Susumu Okazaki:
Algorithm to minimize MPI communications in the parallelized fast multipole method combined with molecular dynamics calculations. J. Comput. Chem. 42(15): 1073-1087 (2021) - Nikolai Andreadi, Artem Mitrofanov, Artem Eliseev, Petr Matveev, Stepan Kalmykov, Vladimir Petrov:
PyRad: A software shell for simulating radiolysis with Qball package. J. Comput. Chem. 42(13): 944-950 (2021) - Agustina Arroyuelo, Jorge A. Vila, Osvaldo A. Martin:
Exploring the quality of protein structural models from a Bayesian perspective. J. Comput. Chem. 42(21): 1466-1474 (2021) - Lily Arrué, Ricardo Pino-Rios:
On the stability and chemical bond of noble gas halide cations NgX+ (Ng = He - Rn; X = F - I). J. Comput. Chem. 42(2): 124-129 (2021) - Yuwen Bai, Bayaer Buren, Zijiang Yang, Boyi Zhou, Maodu Chen:
Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies. J. Comput. Chem. 42(32): 2334-2340 (2021) - Barbara Bankiewicz, Stephan Kupfer, Piotr Matczak:
Tuning the metal-ligand bond in the σ-complexes of stannylenes and azabenzenes. J. Comput. Chem. 42(29): 2103-2115 (2021) - Thomas G. Bates, Jurgens Hendrik de Lange, Ignacy Cukrowski:
The CH···HC interaction in biphenyl is a delocalized, molecular-wide and entirely non-classical interaction: Results from FALDI analysis. J. Comput. Chem. 42(10): 706-718 (2021) - Michael Edmund Beck, Christoph Riplinger, Frank Neese, Giovanni Bistoni:
Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. J. Comput. Chem. 42(5): 293-302 (2021) - John T. Bedford, Jennifer Poutsma, Norou Diawara, Lesley H. Greene:
The nature of persistent interactions in two model β-grasp proteins reveals the advantage of symmetry in stability. J. Comput. Chem. 42(9): 600-607 (2021) - Bartosz Blasiak, Joanna D. Bednarska, Marta Choluj, Robert W. Góra, Wojciech Bartkowiak:
Cover Image. J. Comput. Chem. 42(6): C1 (2021) - Bartosz Blasiak, Joanna D. Bednarska, Marta Choluj, Robert W. Góra, Wojciech Bartkowiak:
Ab initio effective one-electron potential operators: Applications for charge-transfer energy in effective fragment potentials. J. Comput. Chem. 42(6): 398-411 (2021) - Jiri Brabec, Jan Brandejs, Karol Kowalski, Sotiris S. Xantheas, Örs Legeza, Libor Veis:
Massively parallel quantum chemical density matrix renormalization group method. J. Comput. Chem. 42(8): 534-544 (2021) - Éric Brémond, Alistar Ottochian, Ángel J. Pérez-Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho-García, Carlo Adamo:
Cover Image. J. Comput. Chem. 42(14) (2021) - Éric Brémond, Alistar Ottochian, Ángel J. Pérez-Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho-García, Carlo Adamo:
Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals. J. Comput. Chem. 42(14): 970-981 (2021) - Kristopher Brown, Yasheng Maimaiti, Kai Trepte, Thomas Bligaard, Johannes Voss:
MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. J. Comput. Chem. 42(28): 2004-2013 (2021) - Yixiang X. Cao, Mathew D. Halls, Tati Reddy Vadicherla, Richard A. Friesner:
Pseudospectral implementations of long-range corrected density functional theory. J. Comput. Chem. 42(29): 2089-2102 (2021) - Marcos Casanova-Páez, Lars Goerigk:
Global double hybrids do not work for charge transfer: A comment on "Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states". J. Comput. Chem. 42(8): 528-533 (2021) - Bastien Casier, Mauricio Chagas da Silva, Michael Badawi, Fabien Pascale, Tomás Bucko, Sébastien Lebègue, Dario Rocca:
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids. J. Comput. Chem. 42(20): 1390-1401 (2021) - Roxana M. del Castillo, Estrella Ramos, Ana Martínez:
Interaction of graphene with antipsychotic drugs: Is there any charge transfer process? J. Comput. Chem. 42(1): 60-65 (2021) - Wallace K. B. Chan, Debarati DasGupta, Heather A. Carlson, John R. Traynor:
Mixed-solvent molecular dynamics simulation-based discovery of a putative allosteric site on regulator of G protein signaling 4. J. Comput. Chem. 42(30): 2170-2180 (2021) - Zhen Chao, Dexuan Xie:
Cover Image. J. Comput. Chem. 42(27): i (2021) - Zhen Chao, Dexuan Xie:
An improved Poisson-Nernst-Planck ion channel model and numerical studies on effects of boundary conditions, membrane charges, and bulk concentrations. J. Comput. Chem. 42(27): 1929-1943 (2021) - Jianfu Chen, Menglei Jia, Peijun Hu, Haifeng Wang:
CATKINAS: A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening. J. Comput. Chem. 42(5): 379-391 (2021) - Vijay Gopal Chilkuri, Frank Neese:
Comparison of many-particle representations for selected-CI I: A tree based approach. J. Comput. Chem. 42(14): 982-1005 (2021) - Nicola Chirico, Alessandro Sangion, Paola Gramatica, Linda Bertato, Ilaria Casartelli, Ester Papa:
QSARINS-Chem standalone version: A new platform-independent software to profile chemicals for physico-chemical properties, fate, and toxicity. J. Comput. Chem. 42(20): 1452-1460 (2021)
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