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ORCIDJournal of Computational Chemistry, Volume 41
Volume 41, Number 1, January 2020
- Cover Image, Volume 41, Issue 1. C1
- Jia Wang, Xiaoyan Li
, Shijun Zheng, Lingpeng Meng:
Mechanism and Stereoselectivity of the Elementometalation Process of Activated Alkyne RCCR(RCO2Me) by Cp2TaH3. 6-13 - Zhenliang Wu, Yuwei Zhang, John Z. H. Zhang, Kelin Xia, Fei Xia:
Determining Optimal Coarse-Grained Representation for Biomolecules Using Internal Cluster Validation Indexes. 14-20 - Alhadji Malloum, Jean Jules Fifen, Jeanet Conradie:
Large-Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia. 21-30 - Miyu Kusumoto, Kaori Ueno-Noto, Keiko Takano:
Systematic Interaction Analysis of Anti-Human Immunodeficiency Virus Type-1 Neutralizing Antibodies with High Mannose Glycans Using Fragment Molecular Orbital and Molecular Dynamics Methods. 31-42 - Pi A. B. Haase, Rasmus Faber, Patricio F. Provasi, Stephan P. A. Sauer:
Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies. 43-55 - Yoshitake Sakae, Bin W. Zhang, Ronald M. Levy, Nan-Jie Deng:
Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the Poses. 56-68
- Amauri Duarte da Silva, Gabriela Bitencourt-Ferreira, Walter F. de Azevedo Jr.:
Taba: A Tool to Analyze the Binding Affinity. 69-73 - Thijs Stuyver, Jing Huang, Dibyendu Mallick, David Danovich, Sason Shaik:
TITAN: A Code for Modeling and Generating Electric Fields - Features and Applications to Enzymatic Reactivity. 74-82
Volume 41, Number 2, January 2020
- Cover Image, Volume 41, Issue 2. C1
- Jingbai Li, Andrey Yu Rogachev:
Homolytic Versus Heterolytic Bond Breaking in Functionalized [R-C20H10]+ Systems. 88-96 - Kalaiarasi Chinnasamy, Manjula Saravanan, Kumaradhas Poomani:
Investigation of binding mechanism and downregulation of elacestrant for wild and L536S mutant estrogen receptor-α through molecular dynamics simulation and binding free energy analysis. 97-109 - Xiuzhen Hu, Riletu Ge, Zhenxing Feng:
Recognizing five molecular ligand-binding sites with similar chemical structure. 110-118 - Hai-Feng Zheng, Jing Xu, Yi-Hong Ding:
Mono-silicon isoelectronic replacement in CAl4: van't hoff/le bel carbon or not? 119-128 - Ron L. Shepard, Scott R. Brozell, Gergely Gidofalvi:
Representations of Shavitt Graphs Within the Graphical Unitary Group Approach. 129-135 - Ximena Zarate, Angela Rodriguez-Serrano, Eduardo Schott, Jörg Tatchen:
DFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg2+ fluorescent sensor. 136-146
- Peng Lian, Luanjing Guo, Deepa Devarajan, Jerry M. Parks, Scott L. Painter, Scott C. Brooks, Jeremy C. Smith:
The AQUA-MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation. 147-155 - Haomiao Zhang, Qiankun Gong, Haozhe Zhang, Changjun Chen:
FSATOOL: A useful tool to do the conformational sampling and trajectory analysis work for biomolecules. 156-164
Volume 41, Number 3, January 2020
- Cover Image, Volume 41, Issue 3. C1
- Prajay Patel, Jiaqi Wang, Angela K. Wilson:
Prediction of pKas of Late Transition-Metal Hydrides via a QM/QM Approach. 171-183 - Duncan W. Stuart, Nicholas J. Mosey:
Pseudodiagonalization-based wavefunction optimization with contracted planewave basis functions. 184-193 - Jemal Yimer Damte, Zhan-Jun Zhu, Pin-Jun Lin, Chen-Hao Yeh, Jyh-Chiang Jiang:
B, N-co-doped graphene-supported Ir and Pt clusters for methane activation and C─C coupling: A density functional theory study. 194-202 - César R. García-Jacas, Yovani Marrero-Ponce, Carlos A. Brizuela, José Suárez-Lezcano, Felix Martinez-Rios:
Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding. 203-217 - Dexuan Xie, Said H. Audi, Ranjan K. Dash:
A size-modified poisson-boltzmann ion channel model in a solvent of multiple ionic species: Application to voltage-dependent anion channel. 218-230 - Edson F. V. de Carvalho, Guilherme D. Vicentini, Tiago Vinicius Alves, Orlando Roberto-Neto:
Variational transition state theory rate constants and H/D kinetic isotope effects for CH3 + CH3OCOH reactions. 231-239 - Roma Mukhopadhyay, Marat R. Talipov:
Efficient newton-raphson/singular value decomposition-based optimization scheme with dynamically updated critical condition number for rapid convergence of weighted histogram analysis method equations. 240-246 - Qingyi Yang, Woodrow Burchett, Gregory S. Steeno, Shuai Liu, Mingjun Yang, David L. Mobley, Xinjun Hou:
Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variability. 247-257 - Berenike Stahl, Thomas Bredow:
Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties. 258-265
- Szymon Zaczek:
MDMS: Software Facilitating Performing Molecular Dynamics Simulations. 266-271
Volume 41, Number 4, February 2020
- Cover Image, Volume 41, Issue 4. C1
- Dandan Jiang, Mingxing Fu, Yajun Zhang, Qianqian Li, Kai Guo, Yanhui Yang, Lili Zhao:
Mechanistic Study of Unprecedented Highly Regioselective Hydrocyanation of Terminal Alkynes: Insight into the Origins of the Regioselectivity and Ligand Effects. 279-289 - Fortuna Ponte, GiovanniMaria Piccini, Emilia Sicilia, Michele Parrinello:
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug. 290-294 - Abhijit Boruah, Manash Protim Borpuzari, Rahul Kar:
Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long-range Hartree-Fock Exchange for Improved Orbital Energies. 295-304 - Xiaoyan Cao, Liangliang Wu, Jun Zhang, Michael Dolg:
Density Functional Studies of Coenzyme NADPH and Its Oxidized Form NADP+: Structures, UV-Vis Spectra, and the Oxidation Mechanism of NADPH. 305-316 - Nandini Savoo, Jalal Z. A. Laloo, Lydia Rhyman, Ponnadurai Ramasami, Friedrich Matthias Bickelhaupt, Jordi Poater:
Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of and CH3Cl. 317-327 - Cameron D. Smith, Amir Karton:
Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data. 328-339 - Khalid A. H. Alzahrani, Robert J. Deeth:
A Computational Analysis of the Intrinsic Plasticity of Five-Coordinate Cu(II) Complexes and the Factors Leading to the Breakdown of the Orbital Directing Effect in Paddlewheel Secondary Building Units. 340-348 - Titus Adrian Beu, Andrada-Elena Ailenei, Razvan-Ioan Costinas:
Martini Force Field for Protonated Polyethyleneimine. 349-361 - Xianjin Xu, Xiaoqin Zou:
PepPro: A Nonredundant Structure Data Set for Benchmarking Peptide-Protein Computational Docking. 362-369
- Enrico Riccardi, Anders Lervik, Sander Roet, Ola Aarøen, Titus S. van Erp:
PyRETIS 2: An improbability drive for rare events. 370-377
Volume 41, Number 5, February 2020
Cover Image
- Cover Image, Volume 41, Issue 5. C1
- Wonpil Im, Nilesh K. Banavali, Yun Lyna Luo:
Celebrating Benoît Roux's 60th birthday: quantifying biology at the membrane. 385-386
- Bogdan Lev, Toby W. Allen:
Simulating ion channel activation mechanisms using swarms of trajectories. 387-401
- Kendra Marcus, Carla Mattos:
Water in Ras Superfamily Evolution. 402-414 - Yifei Qi, Jumin Lee, Xi Cheng, Rong Shen, Shahidul M. Islam, Benoît Roux, Wonpil Im:
CHARMM-GUI DEER facilitator for spin-pair distance distribution calculations and preparation of restrained-ensemble molecular dynamics simulations. 415-420 - Hong Zhang, Xueguang Shao, François Dehez, Wensheng Cai, Christophe Chipot:
Modulation of membrane permeability by carbon dioxide. 421-426 - Ernest Awoonor-Williams, William C. Isley III, Stephen G. Dale, Erin R. Johnson, Haibo Yu, Axel D. Becke, Benoît Roux, Christopher N. Rowley:
Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols. 427-438 - Fang-Yu Lin, Alexander D. MacKerell Jr.:
Improved Modeling of Cation-π and Anion-Ring Interactions Using the Drude Polarizable Empirical Force Field for Proteins. 439-448 - Giacomo Fiorin, Fabrizio Marinelli, José D. Faraldo-Gómez:
Direct Derivation of Free Energies of Membrane Deformation and Other Solvent Density Variations From Enhanced Sampling Molecular Dynamics. 449-459 - Apurba Bhattarai, Jinan Wang, Yinglong Miao:
G-Protein-Coupled Receptor-Membrane Interactions Depend on the Receptor Activation State. 460-471 - Esam A. Orabi, Rebecca L. Davis, Guillaume Lamoureux:
Drude polarizable force field for cation-π interactions of alkali and quaternary ammonium ions with aromatic amino acid side chains. 472-481
Volume 41, Number 6, March 2020
- Cover Image, Volume 41, Issue 6. C1
- Shashank Pant, Emad Tajkhorshid:
Microscopic Characterization of GRP1 PH Domain Interaction with Anionic Membranes. 489-499 - Neha Verma, Peter Dollinger, Filip Kovacic, Karl-Erich Jaeger, Holger Gohlke:
The Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A. 500-512 - Zhi Wang, Jessica M. J. Swanson, Gregory A. Voth:
Local conformational dynamics regulating transport properties of a Cl-/H+ antiporter. 513-519 - Nilesh K. Banavali:
The Mechanism of Cholesterol Modification of Hedgehog Ligand. 520-527 - Hyea Hwang, Anthony Hazel, Peng Lian, Jeremy C. Smith, James C. Gumbart, Jerry M. Parks:
A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins. 528-537 - George Khelashvili, Xiaolu Cheng, Maria E. Falzone, Milka Doktorova, Alessio Accardi, Harel Weinstein:
Membrane lipids are both the substrates and a mechanistically responsive environment of TMEM16 scramblase proteins. 538-551 - Wesley M. Botello-Smith, Yun Lyna Luo:
Investigating Protein-Protein Allosteric Network using Current-Flow Scheme. 552-560 - Daisuke Matsuoka, Motoshi Kamiya, Takeshi Sato, Yuji Sugita:
Role of the N-Terminal Transmembrane Helix Contacts in the Activation of FGFR3. 561-572 - William M. Menzer, Bing Xie, David D. L. Minh:
On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations. 573-586 - Thomas M. Griffiths, Aaron J. Oakley, Haibo Yu:
Atomistic Insights into Photoprotein Formation: Computational Prediction of the Properties of Coelenterazine and Oxygen Binding in Obelin. 587-603
Volume 41, Number 7, March 2020
- Cover Image, Volume 41, Issue 7. C1
- Son Tung Ngo, Trung Hai Nguyen, Nguyen Thanh Tung, Pham Cam Nam, Khanh B. Vu, Van V. Vu:
Oversampling Free Energy Perturbation Simulation in Determination of the Ligand-Binding Free Energy. 611-618 - Zak E. Hughes, Emmanuel Ren, Joseph C. R. Thacker, Benjamin C. B. Symons, Arnaldo F. Silva, Paul L. A. Popelier:
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics. 619-628 - Wolfgang Quapp, Josep Maria Bofill:
Some Mathematical Reasoning on the Artificial Force Induced Reaction Method. 629-634 - Linfeng Ye, Chao Xu, Feng Long Gu, Chaoyuan Zhu:
Functional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis-Azobenzene Photoisomerization. 635-645 - Afranio Sousa, Heveson Lima:
Atomistic Simulation of Structural and Mechanical Properties of the AMgF3 (A = K, Rb, and Cs) Compounds Under Hydrostatic Pressure. 646-652 - Krishnan Balasubramanian:
Computations of Colorings 7D-Hypercube's Hyperplanes for All Irreducible Representations. 653-686 - Koichi Ohno, Takuto Oki, Hideo Yamakado:
Quantum Chemical Exploration of Intermolecular Reactions of Acetylene. 687-697 - Michal Malcek, Barbora Vénosová, Ingrid Puskárová, Jozef Kozísek, Marián Gall, Lukás Bucinský:
Coordination bonding in dicopper and dichromium tetrakis(μ-acetato)-diaqua complexes: Nature, strength, length, and topology. 698-714
- David D. L. Minh:
Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid Receptors. 715-730 - Chaofeng Hou, Chenglong Zhang, Wei Ge, Lei Wang, Lin Han, Jianmin Pang:
Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties. 731-738
Volume 41, Number 8, March 2020
- Cover Image, Volume 41, Issue 8. C1
- Yufeng Cai, Xiongjun Li, Zhe Sun, Yutong Lu, Huiying Zhao, Jack Hanson, Kuldip K. Paliwal, Thomas Litfin, Yaoqi Zhou, Yuedong Yang:
SPOT-Fold: Fragment-Free Protein Structure Prediction Guided by Predicted Backbone Structure and Contact Map. 745-750 - Frederik Bader, Tilen Lindic, Beate Paulus:
A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy. 751-758 - Anton V. Domnin, Andrei V. Bandura, Robert A. Evarestov:
First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2-Based Nanotubes. 759-768 - Ugur Bozkaya, Emine Soydas, Bahar Filiz:
State-of-the-art computations of dipole moments using analytic gradients of high-level density-fitted coupled-cluster methods with focal-point approximations. 769-779 - Flavio F. Contreras-Torres, Elena V. Basiuk, Vladimir A. Basiuk:
A dispersion-corrected density functional theory study of the noncovalent interactions between nucleobases and carbon nanotube models containing stone-wales defects. 780-789 - Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar:
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules. 790-799 - Prajay Patel, Angela K. Wilson:
Domain-based local pair natural orbital methods within the correlation consistent composite approach. 800-813 - Mingwei Wan, Junjie Song, Wenli Li, Lianghui Gao, Wei-Hai Fang:
Development of Coarse-Grained Force Field by Combining Multilinear Interpolation Technique and Simplex Algorithm. 814-829 - Xiping Gong, Mara Chiricotto, Xiaorong Liu, Erik B. Nordquist, Michael Feig, Charles L. Brooks III, Jianhan Chen:
Accelerating the Generalized Born with Molecular Volume and Solvent Accessible Surface Area Implicit Solvent Model Using Graphics Processing Units. 830-838 - Marion Devillers, Jean-Philip Piquemal, Laurent Salmon, Nohad Gresh:
Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase. 839-854
- Hai-Feng Zheng, Jing Xu, Yi-Hong Ding:
Mono-silicon Isoelectronic Replacement in CAI4: van't Hoff/Le Bel Carbon or Not? 855
Volume 41, Number 9, April 2020
- Cover Image, Volume 41, Issue 9. C1
- Igor Barden Grillo, Gabriel Aires Urquiza-Carvalho, Elton José Ferreira Chaves, Gerd Bruno Rocha:
Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems. 862-873 - Lucas Wäschenbach, Christoph G. W. Gertzen, Verena Keitel, Holger Gohlke:
Dimerization energetics of the G-protein coupled bile acid receptor TGR5 from all-atom simulations. 874-884 - Rajadurai Vijayalakshmi, Ramalingam Anantharaj, Anguraj Brinda Lakshmi:
Evaluation of Chemical Reactivity and Stability of Ionic Liquids Using Ab Initio and COSMO-RS model. 885-912 - Alireza Azizi, Roya Momen, Herbert Früchtl, Tanja Van Mourik, Steven R. Kirk, Samantha Jenkins:
Next-generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices. 913-921 - Miquel Garcia-Ratés, Frank Neese:
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme. 922-939 - Noriyuki Yoshii, Yoshimichi Andoh, Susumu Okazaki:
Fast multipole method for three-dimensional systems with periodic boundary condition in two directions. 940-948 - Zahra Ghalami, Vanik Ghoulipour, Ali Reza Khanchi:
Adsorption and sequential thermal release of F2, Cl2, and Br2 molecules by a porous organic cage material (CC3-R): Molecular dynamics and grand-canonical Monte Carlo simulations. 949-957
- Anmol Kumar, Ozge Yoluk, Alexander D. MacKerell Jr.:
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules. 958-970
Volume 41, Number 10, April 2020
- Daoyuan Zheng, Yurong Guo, Mingxing Zhang, Xia Feng, Lina Zhu, Lijuan Qiu, Xiaoning Jin, Guang-Jiu Zhao:
Anisotropic charge carrier transport of optoelectronic functional selenium-containing organic semiconductor materials. 976-985 - Christoph Öhlknecht, Bettina Lier, Drazen Petrov, Julian Fuchs, Chris Oostenbrink:
Correcting electrostatic artifacts due to net-charge changes in the calculation of ligand binding free energies. 986-999 - Stefano Borocci, Felice Grandinetti, Nico Sanna, Paola Antoniotti, Francesca Nunzi:
Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character. 1000-1011 - Hernán R. Sánchez:
Calculation of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and scaled same-spin second-order Møller-Plesset perturbation theory. 1012-1017 - Feng Yu, Yaoting Wang:
Dual-hybrid direct random phase approximation and second-order screened exchange with nonlocal van der Waals correlations for noncovalent interactions. 1018-1025 - Yujia Xu, Weijing Zhang, Tonglai Zhang, Wei Guo, Yongjun Lü:
Amorphous polymerization of nitrogen in compressed cupric azide. 1026-1033 - Cong Pan, Chengwen Liu, Junhui Peng, Pengyu Y. Ren, Xuhui Huang:
Three-site and five-site fixed-charge water models compatible with AMOEBA force field. 1034-1044
- Miguel Rivera, Michael Dommett, Amir Sidat, Warda Rahim, Rachel Crespo-Otero:
fromage: A library for the study of molecular crystal excited states at the aggregate scale. 1045-1058
Volume 41, Number 11, April 2020
- Cover Image, Volume 41, Issue 11. C1
- Wenhong Yang, Timothy Tizhe Fidelis, Wen-Hua Sun:
Prediction of catalytic activities of bis(imino)pyridine metal complexes by machine learning. 1064-1067 - Neethu Anand, Sai Vamsi Krishna Isukapalli, Sivaranjana Reddy Vennapusa:
Excited-state intramolecular proton transfer driven by conical intersection in hydroxychromones. 1068-1080 - Adam A. E. Fouda, Nicholas A. Besley:
Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules. 1081-1090 - Kader Sahin, Emin Saripinar:
A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosines. 1091-1104 - Jan Kaiser, Mike Castellano, David Gnandt, Thorsten Koslowski:
Monte Carlo simulation and thermodynamic integration applied to protein charge transfer. 1105-1115 - Tianlong Jiang, Kenta Moriwaki, Osamu Kobayashi, Kazuya Ishimura, Sebastian O. Danielache, Shinkoh Nanbu:
Theoretical analysis of the kinetic isotope effect on carboxylation in RubisCO. 1116-1123 - Enric Petrus, Carles Bo:
Performance of group additivity methods for predicting the stability of uranyl complexes. 1124-1129 - Kohei Saito, Yuya Watabe, Takashi Fujihara, Toshiyuki Takayanagi, Jun-Ya Hasegawa:
Spin-inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations. 1130-1138
Volume 41, Number 12, May 2020
- Cover Image, Volume 41, Issue 12. C1
- Cover Image, Volume 41, Issue 12. C2
- Gregor N. Simm, Paul L. Türtscher, Markus Reiher:
Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling. 1144-1155 - Marco Campetella, Juan Sanz García:
Following the evolution of excited states along photochemical reaction pathways. 1156-1164 - Yonghao Gu, Xin Xu:
Extended Koopmans' theorem at the second-order perturbation theory. 1165-1174 - Drew P. Harding, Laura J. Kingsley, Glen Spraggon, Steven E. Wheeler:
Importance of model size in quantum mechanical studies of DNA intercalation. 1175-1184 - Gianluca Ciancaleoni, Leonardo Belpassi:
Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis. 1185-1193 - Elena Yu. Tupikina, Konstantin G. Tokhadze, Gleb S. Denisov, Peter M. Tolstoy:
Lone pairs mapping by Laplacian of 3He NMR chemical shift. 1194-1199 - Fredy W. Aquino, Ravindra Shinde, Bryan M. Wong:
Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach. 1200-1208
- César R. García-Jacas, Yovani Marrero-Ponce, Ricardo Vivas-Reyes, José Suárez-Lezcano, Felix Martinez-Rios, Julio E. Terán, Longendri Aguilera-Mendoza:
Distributed and multicore QuBiLS-MIDAS software v2.0: Computing chiral, fuzzy, weighted and truncated geometrical molecular descriptors based on tensor algebra. 1209-1227
Volume 41, Number 13, May 2020
- Cover Image, Volume 41, Issue 13. C1
- José Luis Casals-Sainz, José Manuel Guevara-Vela, Evelio Francisco, Tomás Rocha-Rinza, Ángel Martín Pendás:
Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller-Plesset energy. 1234-1241 - Alistar Ottochian, Carmela Morgillo, Ilaria Ciofini, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo:
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states. 1242-1251 - Jiu-Li Chen, Tao Sun, Yi-Bo Wang, Weizhou Wang:
Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy. 1252-1260 - Dae-Hwan Ahn, Chiyoung Park, Jong-Won Song:
Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study. 1261-1270 - Padmaja D. Wakchaure, Bishwajit Ganguly:
Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study. 1271-1284 - Andrei V. Afonin, Alexander V. Vashchenko:
Quantitative decomposition of resonance-assisted hydrogen bond energy in β-diketones into resonance and hydrogen bonding (π- and σ-) components using molecular tailoring and function-based approaches. 1285-1298 - Xiaowang Zhou, Michael E. Foster, Joseph A. Ronevich, Christopher W. San Marchi:
Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels. 1299-1309
- Marta Martino, Andrea Salvadori, Federico Lazzari, Lorenzo Paoloni, Surajit Nandi, Giordano Mancini, Vincenzo Barone, Sergio Rampino:
Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality. 1310-1323
Volume 41, Number 14, May 2020
- Cover Image, Volume 41, Issue 14. C1
- Razak Hussain, Rolly Yadav, Mushtaq Ahmed, Tabreiz A. Khan, Devesh Kumar, Yusuf Akhter:
Interplay between two spin states determines the hydroxylation catalyzed by P450 monooxygenase from Trichoderma brevicompactum. 1330-1336 - Robert A. Evarestov, Alexei Kuzmin:
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations. 1337-1344 - Newlyn N. Joseph, Raktim N. Roy, Thomas A. Steitz:
Molecular dynamics analysis of Mg2+-dependent cleavage of a pistol ribozyme reveals a fail-safe secondary ion for catalysis. 1345-1352 - Yoshimichi Andoh, Noriyuki Yoshii, Susumu Okazaki:
Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree structure. 1353-1367 - Kimihiko Hirao, Bun Chan, Jong-Won Song, Kamala Bhattarai, Subrata Tewary:
Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals. 1368-1383 - Sahithi Ananthaneni, Rees B. Rankin:
Computational screening of transition metal/p-block hybrid electrocatalysts for CO2 reduction. 1384-1394 - Marta Erminia Alberto, Bruna Clara De Simone, Simona Liuzzi, Tiziana Marino, Nino Russo, Marirosa Toscano:
Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory. 1395-1401 - Belén Hernández, Fernando Pflüger, Mahmoud Ghomi:
Aspartate: An interesting model for analyzing dipole-ion and ion pair interactions through its oppositely charged amine and acid groups. 1402-1410
Volume 41, Number 15, June 2020
- Cover Image, Volume 41, Issue 15. C1
- Cover Image, Volume 41, Issue 15. C4
- Yoshinobu Akinaga, Koichiro Kato, Tatsuya Nakano, Kaori Fukuzawa, Yuji Mochizuki:
Fragmentation at sp2 carbon atoms in fragment molecular orbital method. 1416-1420
- Lu T. Xu, David L. Cooper, Thom H. Dunning:
Resolving a puzzling anomaly in the spin-coupled generalized valence bond description of benzene. 1421-1426 - Biswajit Sadhu, Michael Dolg, Mukund S. Kulkarni:
Periodic trends and complexation chemistry of tetravalent actinide ions with a potential actinide decorporation agent 5-LIO(Me-3, 2-HOPO): A relativistic density functional theory exploration. 1427-1435 - Till Siebenmorgen, Michael Engelhard, Martin Zacharias:
Prediction of protein-protein complexes using replica exchange with repulsive scaling. 1436-1447 - Ayush K. Narsaria, Julian D. Ruijter, Trevor A. Hamlin, Andreas W. Ehlers, Célia Fonseca Guerra, Koop Lammertsma, Friedrich Matthias Bickelhaupt:
Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. 1448-1455 - Dmitriy V. Steglenko, Nikolay V. Tkachenko, Alexander I. Boldyrev, Ruslan M. Minyaev, Vladimir I. Minkin:
Stability, electronic, and optical properties of two-dimensional phosphoborane. 1456-1463 - Dario Vassetti, Bartolomeo Civalleri, Frédéric Labat:
Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces. 1464-1479
Volume 41, Number 16, June 2020
- Cover Image, Volume 41, Issue 16. C1
- Majid Pakdel, Heidar Raissi, Seyede T. Hosseini:
Evaluation the synergistic antitumor effect of methotrexate-camptothecin codelivery prodrug from self-assembly process to acid-catalyzed both drugs release: A comprehensive theoretical study. 1486-1496 - Bai Amutha Anjali, Cherumuttathu H. Suresh:
Absorption and emission properties of 5-phenyl tris(8-hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential. 1497-1508 - Filip Sebesta, Jakub Sebera, Vladimír Sychrovský, Yoshiyuki Tanaka, Jaroslav V. Burda:
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH. 1509-1520 - Osama Alaidi, Fareed Aboul-Ela:
Statistical mechanical prediction of ligand perturbation to RNA secondary structure and application to riboswitches. 1521-1537 - Mayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, Yoshifumi Nishimura, Hiromi Nakai:
Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications. 1538-1548 - Yusuke Ootani, Aya Satoh, Yu Harabuchi, Tetsuya Taketsugu:
Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone. 1549-1556
- Joseph M. Kasper, Xiaosong Li:
Natural transition orbitals for complex two-component excited state calculations. 1557-1563 - Per Larsson, Rosita C. Kneiszl, Erik G. Marklund:
MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all-atom molecular dynamics simulations. 1564-1569
Volume 41, Number 17, June 2020
- Cover Image, Volume 41, Issue 17. C1
- Yutaro Sugiura, Haruya Suzuki, Takuma Otomo, Takaaki Miyazaki, Toshiyuki Takayanagi, Masanori Tachikawa:
Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules. 1576-1585 - Ruocheng Han, Sandra Luber:
Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation. 1586-1597 - Nasim Orangi, Kiamars Eskandari:
Fluorine as a Lewis acid: A symmetry-adapted perturbation theory based on density functional theory and interacting quantum atoms study of noncovalent interactions in the NCF⋯NH3 complex. 1598-1605 - Gert-Jan Bekker, Mitsugu Araki, Kanji Oshima, Yasushi Okuno, Narutoshi Kamiya:
Exhaustive search of the configurational space of heat-shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking. 1606-1615 - Julien Pilmé:
Quantum chemical topology from tight augmented core densities. 1616-1627 - Masaya Miyamoto, Masahiko Hada:
Surface-enhanced Raman scattering of M2 -pyrazine-M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence. 1628-1637 - Francesco S. Gentile, Alexander Platonenko, Khaled E. El-Kelany, Michel Rérat, Philippe D'Arco, Roberto Dovesi:
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. 1638-1644 - Prasenjit Das, Ranajit Saha, Pratim Kumar Chattaraj:
Encapsulation of Mg2 inside a C60 cage forms an electride. 1645-1653
Volume 41, Number 18, July 2020
- Cover Image, Volume 41, Issue 18. C1
- Cover Image, Volume 41, Issue 18. C2
- Arno Förster, Lucas Visscher:
Double hybrid DFT calculations with Slater type orbitals. 1660-1684 - Qianyi Cheng, Nathan J. DeYonker:
Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD -peptidase. 1685-1697 - Xin Chen, Zexing Qu, Bingbing Suo, Jiali Gao:
A self-consistent coulomb bath model using density fitting. 1698-1708 - Jiamei Tian, Haiyan Yuan, Jingping Zhang:
Mechanistic details of metal-free cyclization reaction of organophosphorus oxide with alkynes mediated by 2, 6-lutidine and Tf2O. 1709-1717 - Jun Wang, Bo Durbeej:
How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? 1718-1729 - Subhamoy Mahajan, Tian Tang:
Erratum: "Martini Coarse-Grained Model for Polyethylenimine" [J. Comput. Chem. 2019 40, 607-618, DOI : 10.1002/jcc.25747]. 1730-1734
Volume 41, Number 19, July 2020
- Cover Image, Volume 41, Issue 19. C1
- Jun Su, Tao Zhu, Thierry Pauporté, Ilaria Ciofini, Frédéric Labat:
Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations. 1740-1747 - Pham Vu Nhat, Nguyen Thanh Si, Nguyen Thi Thu Tram, Long Van Duong, Minh Tho Nguyen:
Elucidating the binding mechanism of thione-containing mercaptopurine and thioguanine drugs to small gold clusters. 1748-1758 - Yoshifumi Nishimura, Hiromi Nakai:
Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations. 1759-1772 - Cheng Peng, Jinan Wang, Zhijian Xu, Tingting Cai, Weiliang Zhu:
Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge. 1773-1780 - Christopher Ehlert, Tillmann Klamroth:
PSIXAS : A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham method. 1781-1789 - Sagarmoy Mandal, Nisanth N. Nair:
Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves. 1790-1797
Volume 41, Number 20, July 2020
- Cover Image, Volume 41, Issue 20. C1
- Yoshiaki Tanida, Azuma Matsuura:
Alchemical free energy calculations via metadynamics: Application to the theophylline-RNA aptamer complex. 1804-1819 - Aijaz Ahmad Malik, Chuleeporn Phanus-umporn, Nalini Schaduangrat, Watshara Shoombuatong, Chartchalerm Isarankura-Na-Ayudhya, Chanin Nantasenamat:
HCVpred : A web server for predicting the bioactivity of hepatitis C virus NS5B inhibitors. 1820-1834 - Umberto Raucci, Maria Gabriella Chiariello, Federico Coppola, Fulvio Perrella, Marika Savarese, Ilaria Ciofini, Nadia Rega:
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions. 1835-1841 - Julian D. Rolfes, Frank Neese, Dimitrios A. Pantazis:
All-electron scalar relativistic basis sets for the elements Rb-Xe. 1842-1849 - Sushma Yadav, Amalendu Chandra:
Transport of hydrated nitrate and nitrite ions through graphene nanopores in aqueous medium. 1850-1858
- He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli:
PyCDFT : A Python package for constrained density functional theory. 1859-1867
Volume 41, Number 21, August 2020
- Cover Image, Volume 41, Issue 21. C1
- Vitali I. Stsiapura:
Solvent effect on excited state potential energy surfaces of Thioflavin T. Qualitatively different results by TDDFT and SA-2-CASSCF methods. 1874-1884 - Lu Zeng, Ping-Ji Deng, Jie Bi, Ben-Chao Zhu:
Searching new structures of beryllium-doped in small-sized magnesium clusters: Be2MgnQ (Q = 0, -1; n = 1-11) clusters DFT study. 1885-1897 - Rodrigo D. Tosso, Oscar Parravicini, M. Natalia C. Zarycz, Emilio Angelina, Marcela Vettorazzi, Nelida Peruchena, Sebastian A. Andujar, Ricardo D. Enriz:
Conformational and electronic study of dopamine interacting with the D2 dopamine receptor. 1898-1911 - Mojtaba Alipour, Kimia Kargar:
Anionic behavior and single-molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analyses. 1912-1920 - Sabuhi V. Badalov, René Wilhelm, Wolf Gero Schmidt:
Photocatalytic properties of graphene-supported titania clusters from density-functional theory. 1921-1930
- Ryky Nelson, Christina Ertural, Janine George, Volker L. Deringer, Geoffroy Hautier, Richard Dronskowski:
LOBSTER : Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory. 1931-1940
Volume 41, Number 22, August 2020
- Cover Image, Volume 41, Issue 22. C1
- Adriana Pecoraro, Eduardo Schiavo, Pasqualino Maddalena, Ana Belén Muñoz-García, Michele Pavone:
Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures. 1946-1955 - Yoan Hidalgo-Rosa, Manuel A. Treto-Suárez, Eduardo Schott, Ximena Zarate, Dayán Páez-Hernández:
Sensing mechanism elucidation of a europium(III ) metal-organic framework selective to aniline: A theoretical insight by means of multiconfigurational calculations. 1956-1964 - Edda B. Vilela, Henrique A. Fernandes, Fábio L. Paranhos Costa, Paulo F. Gomes:
Phase diagrams of the Ziff-Gulari-Barshad model on random networks. 1965-1972 - Teruo Hirakawa, David R. Bowler, Tsuyoshi Miyazaki, Yoshitada Morikawa, Lionel A. Truflandier:
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs. 1973-1984 - Celina Sikorska, Nicola Gaston:
Modified Lennard-Jones potentials for nanoscale atoms. 1985-2000 - Erik M. Orján, András B. Nacsa, Gábor Czakó:
Conformers of dehydrogenated glycine isomers. 2001-2014
Volume 41, Number 23, September 2020
- Cover Image, Volume 41, Issue 23. C1
- Jennifer Paola Hernández Mancera, Francisco Núñez-Zarur, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Ricardo Vivas-Reyes:
Diels-Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux. 2022-2032 - Jacopo Fregoni, Stefano Corni, Maurizio Persico, Giovanni Granucci:
Photochemistry in the strong coupling regime: A trajectory surface hopping scheme. 2033-2044 - Andrea Madabeni, Marco Dalla Tiezza, Folorunsho Bright Omage, Pablo Andrei Nogara, Marco Bortoli, João Batista Teixeira da Rocha, Laura Orian:
Chalcogen-mercury bond formation and disruption in model Rabenstein's reactions: A computational analysis. 2045-2054 - Cecilia Gomez Pech, Pi A. B. Haase, Dumitru-Claudiu Sergentu, Anastasia Borschevsky, Julien Pilmé, Nicolas Galland, Rémi Maurice:
Quantum chemical topology at the spin-orbit configuration interaction level: Application to astatine compounds. 2055-2065 - Jonathan M. Waldrop, Konrad Patkowski:
Interactions of CO2 with cluster models of metal-organic frameworks. 2066-2083
- Sergey S. Akimenko, Galina D. Anisimova, Anastasiya I. Fadeeva, Vasiliy F. Fefelov, Vitaliy A. Gorbunov, Tatyana R. Kayumova, Alexander V. Myshlyavtsev, Marta D. Myshlyavtseva, Pavel V. Stishenko:
SuSMoST: Surface Science Modeling and Simulation Toolkit. 2084-2097
Volume 41, Number 24, September 2020
- Cover Image, Volume 41, Issue 24. C1
- Mahsa Bayati, Miriam Leeser, Jaydeep P. Bardhan:
High-performance transformation of protein structure representation from internal to Cartesian coordinates. 2104-2114 - Chen Ding, Jingwei Weng, Tonghao Shen, Xin Xu:
The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways. 2115-2123 - Guillaume Hoffmann, Muhammet Balcilar, Vincent Tognetti, Pierre Héroux, Benoit Gaüzère, Sébastien Adam, Laurent Joubert:
Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach. 2124-2136 - Evan Walter Clark Spotte-Smith, Peiyuan Yu, Samuel M. Blau, Ravi S. Prasher, Anubhav Jain:
Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory. 2137-2150 - Oscar A. Douglas-Gallardo, Ian Shepherd, Simon J. Bennie, Kara E. Ranaghan, Adrian J. Mulholland, Esteban Vöhringer-Martinez:
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. 2151-2157
- Olaposi I. Omotuyi, Oyekanmi Nash, O. Basiru Ajiboye, C. Gift Iwegbulam, E. Babatunji Oyinloye, O. Abimbola Oyedeji, Z. Abimbola Kashim, Kunle Okaiyeto:
Atomistic simulation reveals structural mechanisms underlying D614G spike glycoprotein-enhanced fitness in SARS-COV -2. 2158-2161
Volume 41, Number 25, September 2020
- Cover Image. C1
- Wahyu Dita Saputri, Harno Dwi Pranowo, Manuel J. Schuler, Thomas S. Hofer:
Cu2+ in liquid ammonia - The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics. 2168-2176 - Ioannis Stylianakis, Ariella Shalev, Steve Scheiner, Michael P. Sigalas, Isaiah T. Arkin, Nicholas M. Glykos, Antonios Kolocouris:
The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide. 2177-2188 - Ludovic Garnier, Christine Bonal, Patrice Malfreyt:
Free-energy calculations of the host-guest association in grafted supramolecular assemblies. 2189-2196 - Cihan Ozen, Toshifumi Satoh, Satoshi Maeda:
A theoretical study on the alkali metal carboxylate-promoted L-Lactide polymerization. 2197-2202 - Denis Mashkovtsev, Wataru Mizukami, Jacek Korchowiec, Anna Stachowicz-Kusnierz, Yuriko Aoki:
Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers. 2203-2212 - Aleksei A. Anisimov, Ivan Ananyev:
Interatomic exchange-correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case. 2213-2222
Volume 41, Number 26, October 2020
- Zeinab Ahmadvand, Mehdi Bayat, Mohammad Ali Zolfigol:
Cover Image. C1 - Umberto Raucci, Fulvio Perrella, Greta Donati, Maria Zoppi, Alessio Petrone, Nadia Rega:
Cover Image, Volume 41, Issue 26. C2
- Umberto Raucci, Fulvio Perrella, Greta Donati, Maria Zoppi, Alessio Petrone, Nadia Rega:
Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study. 2228-2239 - Yuichiro Yoshida, Hayato Yokoi, Hirofumi Sato:
Energy landscape study of water splitting and H2 evolution at a ruthenium(II) pincer complex. 2240-2250 - Pablo A. Unzueta, Gregory J. O. Beran:
Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems. 2251-2265 - Víctor Manuel Castor-Villegas, José Manuel Guevara-Vela, Wilmer E. Vallejo Narváez, Ángel Martín Pendás, Tomás Rocha-Rinza, Alberto Fernández-Alarcón:
On the strength of hydrogen bonding within water clusters on the coordination limit. 2266-2277 - Erix Wiliam Hernández-Rodríguez, Andrés M. Escorcia, Marc van der Kamp, Ana Lilian Montero-Alejo, Julio Caballero:
Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins. 2278-2295 - Zeinab Ahmadvand, Mehdi Bayat, Mohammad Ali Zolfigol:
Toward prediction of the precatalyst activation mechanism through the cross-coupling reactions: Reduction of Pd(II) to Pd(0) in precatalyst of the type Pd-PEPPSI. 2296-2309
Volume 41, Number 27, October 2020
- Oskar Klaja, James A. Frank, Dirk Trauner, Ana-Nicoleta Bondar:
Cover Image. C1
- Sheng-Chun Yang, Bin Li, You-Liang Zhu, Aatto Laaksonen, Yong-Lei Wang:
The ENUF method - Ewald summation based on nonuniform fast Fourier transform: Implementation, parallelization, and application. 2316-2335
- Oskar Klaja, James A. Frank, Dirk Trauner, Ana-Nicoleta Bondar:
Potential energy function for a photo-switchable lipid molecule. 2336-2351 - Olga V. Dorofeeva:
Accurate prediction of norbornadiene cycle enthalpies by DLPNO-CCSD(T1)/CBS method. 2352-2364 - Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani:
Fitting continuum wavefunctions with complex Gaussians: Computation of ionization cross sections. 2365-2377 - Manolo C. Per, Emily K. Fletcher, Ellen T. Swann, Deidre M. Cleland:
Reliable radical stabilization energies from diffusion Monte Carlo calculations. 2378-2382
Volume 41, Number 28, October 2020
- Aleksandr A. Chamkin, Elena S. Serkova:
DFT, DLPNO-CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine. 2388-2397 - Gourhari Jana, Pratim Kumar Chattaraj:
Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study. 2398-2405 - Takashi Yoshidome, Mitsunori Ikeguchi, Masateru Ohta:
Comprehensive 3D-RISM analysis of the hydration of small molecule binding sites in ligand-free protein structures. 2406-2419 - Jamal Chenouf, Mourad Boutahir, Brahim Fakrach, Abdelhai Rahmani, Hassane Chadli, Patrick Hermet, Jose Mejía-López, Abdelali Rahmani:
Encapsulation effect of π-conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single-walled carbon nanotubes. 2420-2428
- Ida Friis, Alexey Verkhovtsev, Ilia A. Solov'yov, Andrey V. Solov'yov:
Modeling the effect of ion-induced shock waves and DNA breakage with the reactive CHARMM force field. 2429-2439
Volume 41, Number 29, November 2020
- Kohei Saito, Yuya Watabe, Takaaki Miyazaki, Toshiyuki Takayanagi, Jun-Ya Hasegawa:
Cover Image. C1
- Isa Ravaei, Seyed Mohammad Azami:
Block deformation analysis: Density matrix blocks as intramolecular deformation density. 2446-2458 - Pedro Paiva, Maria João Ramos, Pedro Alexandrino Fernandes:
Assessing the validity of DLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions. 2459-2468 - Krishnan Balasubramanian:
Nonrigid water octamer: Computations with the 8-cube. 2469-2484 - Kevin M. Lefrancois-Gagnon, Robert C. Mawhinney:
Toward universal substituent constants: Model chemistry sensitivity of descriptors from the quantum theory of atoms in molecules. 2485-2503 - Gustavo Chaparro, Andrés Mejía:
Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation. 2504-2526 - Kohei Saito, Yuya Watabe, Takaaki Miyazaki, Toshiyuki Takayanagi, Jun-Ya Hasegawa:
Spin-inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations. 2527-2537
Volume 41, Number 30, November 2020
- Lorena Vega, Francesc Viñes:
Cover Image. C1
- Kesaban Sankar Roy Choudhuri, Seema Mishra:
Structural basis of BMP-2 and BMP-7 interactions with antagonists Gremlin-1 and Noggin in Glioblastoma tumors. 2544-2561 - Asim Najibi, Lars Goerigk:
DFT-D4 counterparts of leading meta-generalized-gradient approximation and hybrid density functionals for energetics and geometries. 2562-2572 - Carolin Müller, Manas Sharma, Marek Sierka:
Real-time time-dependent density functional theory using density fitting and the continuous fast multipole method. 2573-2582 - Lavrenty G. Gutsev, Sergey M. Aldoshin, Gennady L. Gutsev:
Influence of back donation effects on the structure of ZnO nanoclusters. 2583-2590 - Anna Stachowicz-Kusnierz, Beata Korchowiec, Jacek Korchowiec:
Charge distributions for molecular dynamics simulations from self-consistent polarization method. 2591-2597 - Lorena Vega, Francesc Viñes:
Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density. 2598-2603
Volume 41, Number 31, December 2020
- Robert A. Evarestov, Alexei Kuzmin:
Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions. 2610-2623 - Neha Patel, Minhajul Arfeen, Tejender Singh, Shweta Bhagat, Ajay Sakhare, Prasad V. Bharatam:
Divalent NI Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical Methods. 2624-2633 - Rajarajeswari Muthusivarajan, William J. Allen, Ashok D. Pehere, Konstantin V. Sokolov, David Fuentes:
Role of alkylated residues in the tetrapeptide self-assembly - A molecular dynamics study. 2634-2640 - Van Tan Tran, Quoc Tri Tran:
Electronic structures of NbGen-/0/+ (n = 1-3) clusters from multiconfigurational CASPT2 and density matrix renormalization group-CASPT2 calculations. 2641-2652 - Akari Narayama Sosa, Israel González, Alejandro Trejo, Álvaro Miranda, Fernando Salazar, Miguel Cruz-Irisson:
Effects of lithium on the electronic properties of porous Ge as anode material for batteries. 2653-2662
- Sebastian Eisele, Steffen Grieshammer:
MOCASSIN: Metropolis and kinetic Monte Carlo for solid electrolytes. 2663-2677
Volume 41, Number 32, December 2020
- Sindrila Dutta Banik, Arindam Bankura, Amalendu Chandra:
A QM/MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathways. 2684-2694 - Shane de Beer, Ignacy Cukrowski, Jurgens Hendrik de Lange:
Characterization of bonding modes in metal complexes through electron density cross-sections. 2695-2706 - Ting Wang, Yingjin Ma, Lian Zhao, Jinrong Jiang:
Portably parallel construction of a configuration-interaction wave function from a matrix-product state using the Charm++ framework. 2707-2721 - Bin Gao:
General recurrence-relation generation scheme for molecular integral evaluation. 2722-2739 - Matthias Diem, Chris Oostenbrink:
The effect of different cutoff schemes in molecular simulations of proteins. 2740-2749 - Esther Agacino Valdés, Gustavo Tavizón, Pablo de la Mora:
Theoretical study of Aun clusters (n = 1-5) deposited on a rutile TiO2 (110) slab, concerning structure and stability. 2750-2757
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