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3,973 authors found
quering by "DFT Calculations"
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the first 25
sort by ONE Index.
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931
One Index
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Chijioke, Fredrick 0000-0002-0125-0015 |
33 docs (2020 - 2024)
Natural bond orbital , Docking (animal) , HOMO/LUMO , Reactivity (psychology) , Corrosion Rate Measurement |
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914
One Index
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Adamo, Carlo PhD 0000-0002-2638-2735 |
590 docs (1988 - 2024)
Hybrid Density Functionals , Density-Functional Theory , Excited-State Proton Transfer , DFT Calculations , Photoinduced Proton Transfer |
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908
One Index
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Liu, Shubin PhD 0000-0001-9331-0427 |
384 docs (1991 - 2024)
Density-Functional Theory , Reactivity (psychology) , Crystal Structures , Continuous Crystallization , Structure Determination |
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892
One Index
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Kawsar, Sarkar M. A. PhD 0000-0001-7964-9117 |
154 docs (2008 - 2024)
Docking (animal) , Molecular model , Lectins , Antimicrobial Activity , Molecular Docking |
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891
One Index
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Elangovan PhD 0000-0002-8665-0519 |
74 docs (2015 - 2024)
Natural bond orbital , Docking (animal) , HOMO/LUMO , ADME , Molecular Docking |
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889
One Index
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Kim, Seonah PhD 0000-0001-9846-7140 |
125 docs (2007 - 2024)
Fuel Chemistry , Crystal Structures , Homolysis , Continuous Crystallization , Structure Determination |
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885
One Index
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Thomas, Renjith PhD 0000-0003-0011-633X |
197 docs (1973 - 2024)
Natural bond orbital , Docking (animal) , HOMO/LUMO , Hyperpolarizability , Heterocyclic Compounds |
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884
One Index
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AKMAN, Feride PhD 0000-0001-5663-2021 |
44 docs (2016 - 2024)
HOMO/LUMO , Natural bond orbital , Sulfamic acid , Photodiode , Reactivity (psychology) |
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883
One Index
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Pérez López, Patricia PhD 0000-0002-6920-703X |
208 docs (1979 - 2024)
Electrophilicity , Reactivity (psychology) , Cycloaddition Reactions , Diels-Alder Reactions , Reactivity |
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883
One Index
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Apebende, Chioma G. 0000-0003-1003-4717 |
16 docs (2021 - 2024)
Natural bond orbital , Docking (animal) , HOMO/LUMO , Density-Functional Theory , Heteroatom |
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882
One Index
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Domingo, Luis R. PhD 0000-0002-2023-0108 |
464 docs (1957 - 2024)
Cycloaddition Reactions , Diels-Alder Reactions , Electrophilicity , Reactivity (psychology) , Crystal Structures |
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880
One Index
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Galano, Annia PhD 0000-0002-1470-3060 |
244 docs (1992 - 2024)
Reactivity (psychology) , Scavenging , Scavenger , Melatonin , Trolox |
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879
One Index
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Agwamba, Ernest C. PhD 0000-0002-8008-9572 |
98 docs (2015 - 2024)
Natural bond orbital , Docking (animal) , HOMO/LUMO , Crystal Structures , Continuous Crystallization |
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878
One Index
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Chtita, Professor Samir PhD 0000-0003-2344-5101 |
209 docs (2013 - 2024)
Docking (animal) , QSAR Modeling , Molecular Docking , Molecular descriptor , ADME |
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877
One Index
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Medimagh, Mouna |
16 docs (2021 - 2023)
Natural bond orbital , HOMO/LUMO , Mulliken population analysis , Sulfamic acid , Crystal Structures |
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875
One Index
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Brandán, Silvia PhD 0000-0003-3604-7743 |
209 docs (1985 - 2024)
Natural bond orbital , Vibrational Spectroscopy , Conformational isomerism , Crystal Structures , Density-Functional Theory |
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874
One Index
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Goerigk, Lars PhD 0000-0003-3155-675X |
112 docs (2008 - 2024)
Crystal Structures , Structure Determination , Continuous Crystallization , Crystallography , Benchmark (surveying) |
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870
One Index
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Leda G. Bousiakoug |
10 docs (2023 - 2024)
Thermodynamic Properties , Viscosity , DFT Calculations , Atoms in molecules , Natural bond orbital |
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870
One Index
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Geerlings, Paul PhD 0000-0003-1897-7285 |
663 docs (1970 - 2024)
Reactivity (psychology) , Density-Functional Theory , Electronegativity , Fukui function , Hybrid Density Functionals |
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868
One Index
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Irfan, Ahmad PhD 0000-0001-6941-6934 |
471 docs (2003 - 2025)
HOMO/LUMO , Natural bond orbital , Acceptor , Docking (animal) , Hyperpolarizability |
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862
One Index
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Fatima, Aysha 0000-0002-6449-4260 |
49 docs (2021 - 2024)
Natural bond orbital , HOMO/LUMO , Chemical shift , Crystal Structures , Continuous Crystallization |
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858
One Index
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Emori, Wilfred PhD 0000-0002-0644-8741 |
79 docs (2016 - 2024)
Corrosion Rate Measurement , Corrosion Behavior , Metal Corrosion , Carbon steel , Docking (animal) |
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858
One Index
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Gber, Terkumbur 0000-0002-1901-3675 |
98 docs (2021 - 2024)
Natural bond orbital , HOMO/LUMO , Docking (animal) , Reactivity (psychology) , Gas Sensing Mechanisms |
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858
One Index
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Jacquemin, Denis PhD 0000-0002-4217-0708 |
1214 docs (1960 - 2024)
Crystal Structures , Continuous Crystallization , Crystallography , Structure Determination , Ultrasound-Assisted Crystallization |
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858
One Index
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Javed, Saleem PhD 0000-0003-4623-100X |
125 docs (2010 - 2024)
Crystal Structures , Natural bond orbital , Continuous Crystallization , Structure Determination , Crystallography |
