Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals (Unknown)
- New search for: Luo, Ziling
- New search for: Khaliullin, Rustam Z.
- Further information on Khaliullin, Rustam Z.:
- https://orcid.org/0000-0002-9073-6753
- New search for: Luo, Ziling
- New search for: Khaliullin, Rustam Z.
- Further information on Khaliullin, Rustam Z.:
- https://orcid.org/0000-0002-9073-6753
In:
Journal of Chemical Theory and Computation
;
16
, 6
;
3558-3566
;
2020
- Article (Journal) / Electronic Resource
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Title:Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals
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Additional title:J. Chem. Theory Comput.
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Contributors:Luo, Ziling ( author ) / Khaliullin, Rustam Z. ( author )
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Published in:Journal of Chemical Theory and Computation ; 16, 6 ; 3558-3566
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Publisher:
- New search for: American Chemical Society
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Publication date:2020-06-09
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 16, Issue 6
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 3447
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Stability of Two-Quartet G‑Quadruplexes and Their Dimers in Atomistic SimulationsIslam, Barira / Stadlbauer, Petr / Vorlíčková, Michaela / Mergny, Jean-Louis / Otyepka, Michal / Šponer, Jiří et al. | 2020
- 3464
-
Implementation of Coherent Switching with Decay of Mixing into the SHARC ProgramShu, Yinan / Zhang, Linyao / Mai, Sebastian / Sun, Shaozeng / González, Leticia / Truhlar, Donald G. et al. | 2020
- 3476
-
Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force FieldsGabas, Fabio / Conte, Riccardo / Ceotto, Michele et al. | 2020
- 3486
-
Analytic Route to Tunneling Splittings Using Semiclassical Perturbation TheoryBurd, Timothy A. H. / Clary, David C. et al. | 2020
- 3494
-
Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched PotentialsDantanarayana, Varuni / Nematiaram, Tahereh / Vong, Daniel / Anthony, John E. / Troisi, Alessandro / Nguyen Cong, Kien / Goldman, Nir / Faller, Roland / Moulé, Adam J. et al. | 2020
- 3504
-
Determining Free-Energy Differences Through Variationally Derived IntermediatesReinhardt, Martin / Grubmüller, Helmut et al. | 2020
- 3513
-
Artificial Neural Networks Applied as Molecular Wave Function SolversYang, Peng-Jian / Sugiyama, Mahito / Tsuda, Koji / Yanai, Takeshi et al. | 2020
- 3530
-
Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic SemiconductorsFabrizio, Alberto / Petraglia, Riccardo / Corminboeuf, Clemence et al. | 2020
- 3543
-
Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn–Sham Orbitals for Predicting the Properties of SemiconductorsSkelton, Jonathan M. / Gunn, David S. D. / Metz, Sebastian / Parker, Stephen C. et al. | 2020
- 3558
-
Direct Unconstrained Variable-Metric Localization of One-Electron OrbitalsLuo, Ziling / Khaliullin, Rustam Z. et al. | 2020
- 3567
-
Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case StudySavarese, Marika / Brémond, Éric / Ciofini, Ilaria / Adamo, Carlo et al. | 2020
- 3578
-
Localized Molecular Orbital-Based Embedding Scheme for Correlated MethodsMacetti, Giovanni / Wieduwilt, Erna K. / Assfeld, Xavier / Genoni, Alessandro et al. | 2020
- 3597
-
Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approachMeitei, Oinam Romesh / Houck, Shannon E. / Mayhall, Nicholas J. et al. | 2020
- 3607
-
Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction PathsBensberg, Moritz / Neugebauer, Johannes et al. | 2020
- 3620
-
Validation of Pseudopotential Calculations for the Electronic Band Gap of SolidsBorlido, Pedro / Doumont, Jan / Tran, Fabien / Marques, Miguel A. L. / Botti, Silvana et al. | 2020
- 3628
-
Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular DynamicsNiklasson, Anders M. N. et al. | 2020
- 3641
-
Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded PorphyrinsSylvetsky, Nitai / Banerjee, Ambar / Alonso, Mercedes / Martin, Jan M. L. et al. | 2020
- 3654
-
Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and BenchmarkingHodecker, Manuel / Thielen, Sebastian M. / Liu, Junzi / Rehn, Dirk R. / Dreuw, Andreas et al. | 2020
- 3664
-
A New Lipid Force Field (FUJI)Kamiya, Nozomu / Kayanuma, Megumi / Fujitani, Hideaki / Shinoda, Keiko et al. | 2020
- 3677
-
Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and SolubilityDočkal, Jan / Lísal, Martin / Moučka, Filip et al. | 2020
- 3689
-
Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in AmberHarris, Robert C. / Liu, Ruibin / Shen, Jana et al. | 2020
- 3699
-
New Patchy Particle Model with Anisotropic Patches for Molecular Dynamics Simulations: Application to a Coarse-Grained Model of Cellulose NanocrystalRolland, Nicolas / Mehandzhiyski, Aleksandar Y. / Garg, Mohit / Linares, Mathieu / Zozoulenko, Igor V. et al. | 2020
- 3712
-
Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid FunctionalsCho, Eunkyung / Coropceanu, Veaceslav / Brédas, Jean-Luc et al. | 2020
- 3720
-
Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and RadicalsLoos, Pierre-François / Scemama, Anthony / Boggio-Pasqua, Martial / Jacquemin, Denis et al. | 2020
- 3737
-
Generalized Moment Correction for Long-Ranged ElectrostaticsStenqvist, Björn / Aspelin, Vidar / Lund, Mikael et al. | 2020
- 3746
-
Reduced-Order Modeling Approach for Electron Transport in Molecular JunctionsChu, Weiqi / Li, Xiantao et al. | 2020
- 3757
-
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and PerformanceKo, Hsin-Yu / Jia, Junteng / Santra, Biswajit / Wu, Xifan / Car, Roberto / DiStasio Jr., Robert A. et al. | 2020
- 3786
-
Band Gap in Magnetic Insulators from a Charge Transition Level ApproachCipriano, Luis A. / Di Liberto, Giovanni / Tosoni, Sergio / Pacchioni, Gianfranco et al. | 2020
- 3799
-
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics SimulationJamali, Seyed Hossein / Bardow, André / Vlugt, Thijs J. H. / Moultos, Othonas A. et al. | 2020
- 3807
-
Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element MethodsMarcheselli, Jacopo / Chateau, Denis / Lerouge, Frederic / Baldeck, Patrice / Andraud, Chantal / Parola, Stephane / Baroni, Stefano / Corni, Stefano / Garavelli, Marco / Rivalta, Ivan et al. | 2020
- 3816
-
Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant CryptochromeSchwinn, Karno / Ferré, Nicolas / Huix-Rotllant, Miquel et al. | 2020
- 3825
-
Perturb–Scan–Pull: A Novel Method Facilitating Conformational Transitions in ProteinsJalalypour, Farzaneh / Sensoy, Ozge / Atilgan, Canan et al. | 2020
- 3842
-
Binding Dynamics of siRNA with Selected Lipopeptides: A Computer-Aided Study of the Effect of Lipopeptides’ Functional Groups and StereoisomerismPantatosaki, Evangelia / Papadopoulos, George K. et al. | 2020
- 3856
-
Charge Interactions Modulate the Encounter Complex Ensemble of Two Differently Charged Disordered Protein Partners of KIXChu, Wen-Ting / Shammas, Sarah L. / Wang, Jin et al. | 2020
- 3869
-
Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics SimulationsMitsuta, Yuki / Shigeta, Yasuteru et al. | 2020
- 3879
-
Markov State Model Analysis of Haloperidol Binding to the D3 Dopamine ReceptorThomas, Trayder / Yuriev, Elizabeth / Chalmers, David K. et al. | 2020
- 3889
-
Coarse-Grained Molecular Model for the Glycosylphosphatidylinositol Anchor with and without ProteinBanerjee, Pallavi / Lipowsky, Reinhard / Santer, Mark et al. | 2020
- 3904
-
Same Luciferin in Different Luciferases Emitting Different-Color Light. A Theoretical Study on Beetle BioluminescenceYu, Mohan / Liu, Ya-Jun et al. | 2020
- 3910
-
Accelerated CDOCKER with GPUs, Parallel Simulated Annealing, and Fast Fourier TransformsDing, Xinqiang / Wu, Yujin / Wang, Yanming / Vilseck, Jonah Z. / Brooks, Charles L. et al. | 2020
- 3920
-
Introducing Virtual Oligomerization Inhibition to Identify Potent Inhibitors of Aβ OligomerizationMan, Viet Hoang / He, Xibing / Ji, Beihong / Liu, Shuhan / Xie, Xiang-Qun / Wang, Junmei et al. | 2020
- 3936
-
Fine-Tuning of the AMBER RNA Force Field with a New Term Adjusting Interactions of Terminal NucleotidesMlýnský, Vojtěch / Kührová, Petra / Kühr, Tomáš / Otyepka, Michal / Bussi, Giovanni / Banáš, Pavel / Šponer, Jiří et al. | 2020
- 3947
-
NWPEsSe: An Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster SystemsZhang, Jun / Glezakou, Vassiliki-Alexandra / Rousseau, Roger / Nguyen, Manh-Thuong et al. | 2020
- 3959
-
Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide ComplexesWeng, Gaoqi / Gao, Junbo / Wang, Zhe / Wang, Ercheng / Hu, Xueping / Yao, Xiaojun / Cao, Dongsheng / Hou, Tingjun et al. | 2020
- 3970
-
OPUS-Fold: An Open-Source Protein Folding Framework Based on Torsion-Angle SamplingXu, Gang / Wang, Qinghua / Ma, Jianpeng et al. | 2020
- 3977
-
Protein Structure Prediction in CASP13 Using AWSEM-SuiteJin, Shikai / Chen, Mingchen / Chen, Xun / Bueno, Carlos / Lu, Wei / Schafer, Nicholas P. / Lin, Xingcheng / Onuchic, José N. / Wolynes, Peter G. et al. | 2020
- 3989
-
Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced KrigingRaggi, Gerardo / Galván, Ignacio Fdez. / Ritterhoff, Christian L. / Vacher, Morgane / Lindh, Roland et al. | 2020